From e1ec4c934780d00ff04416dc7d533a50a37bb8c0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Jan 2026 11:35:50 -0800 Subject: [PATCH 1/2] output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 --- QA/tests/cdft_jarv1/cdft_jarv1.out | 9474 +- QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out | 15809 +- .../cs-ano-uncontr-so/cs-ano-uncontr-so.out | 6396 +- QA/tests/cs-ano-uncontr/cs-ano-uncontr.out | 6437 +- QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out | 6566 +- .../dft_waterdimer_wb97d3.out | 695 +- .../libxc-h2o-camb3lyp-pol.out | 1453 +- QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out | 2261 +- .../libxc_waterdimer_bmk.out | 213678 ++++++--------- QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out | 1615 +- 10 files changed, 111879 insertions(+), 152505 deletions(-) diff --git a/QA/tests/cdft_jarv1/cdft_jarv1.out b/QA/tests/cdft_jarv1/cdft_jarv1.out index 008522a277..c0ce3234a5 100644 --- a/QA/tests/cdft_jarv1/cdft_jarv1.out +++ b/QA/tests/cdft_jarv1/cdft_jarv1.out @@ -1,26 +1,27 @@ - argument 1 = cdft_jarv1.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw + NWChem w/ OpenMP: maximum threads = 1 - - - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -36,20 +37,21 @@ Job information --------------- - hostname = we22708 - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Tue Jul 28 14:59:19 2015 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:55:17 2026 - compiled = Tue_Jul_28_14:49:19_2015 - source = /home/edo/nwchem - nwchem branch = Development - nwchem revision = 21047 - ga revision = 10576 - input = cdft_jarv1.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cdft_jarv1/cdft_jarv1.nw prefix = cdft456. data base = ./cdft456.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -57,40 +59,40 @@ Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms -------------------------------------------- Scaling coordinates for geometry "molA" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molA" -> "" --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.66349300 @@ -99,13 +101,13 @@ 4 H 1.0000 0.00000000 -0.92250300 1.23644600 5 H 1.0000 0.00000000 -0.92250300 -1.23644600 6 H 1.0000 0.00000000 0.92250300 -1.23644600 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 33.4090553162 @@ -114,8 +116,8 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 6 @@ -126,7 +128,7 @@ H 0.00000000 -0.92250300 1.23644600 H 0.00000000 -0.92250300 -1.23644600 H 0.00000000 0.92250300 -1.23644600 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -169,13 +171,15 @@ ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "molB" -> " " ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.66090500 0.00000000 @@ -184,13 +188,13 @@ 4 F 9.0000 -1.10386600 1.38673200 0.00000000 5 F 9.0000 -1.10386600 -1.38673200 0.00000000 6 F 9.0000 1.10386600 -1.38673200 0.00000000 - + Atomic Mass ----------- - + C 12.000000 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 243.9912930599 @@ -199,26 +203,26 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.32181 @@ -234,10 +238,10 @@ 11 Bend 5 2 6 113.34762 12 Torsion 3 1 2 5 180.00000 13 Torsion 3 1 2 6 0.00000 - 14 Torsion 4 1 2 5 -0.00000 + 14 Torsion 4 1 2 5 0.00000 15 Torsion 4 1 2 6 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -248,7 +252,7 @@ F -1.10386600 1.38673200 0.00000000 F -1.10386600 -1.38673200 0.00000000 F 1.10386600 -1.38673200 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -286,13 +290,13 @@ Scaling coordinates for geometry "molAB" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "molAB" -> " " -------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -3.00000000 0.00000000 0.66349300 @@ -307,14 +311,14 @@ 10 F 9.0000 1.00000000 -1.10386600 1.38673200 11 F 9.0000 1.00000000 -1.10386600 -1.38673200 12 F 9.0000 1.00000000 1.10386600 -1.38673200 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 F 18.998400 - + Effective nuclear repulsion energy (a.u.) 370.3203156624 @@ -322,9 +326,9 @@ ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - + -0.0000000000 0.0000000000 0.0000000000 + + XYZ format geometry ------------------- 12 @@ -341,7 +345,7 @@ F 1.00000000 -1.10386600 1.38673200 F 1.00000000 -1.10386600 -1.38673200 F 1.00000000 1.10386600 -1.38673200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -395,14 +399,14 @@ * 6-31++G* on all atoms - + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -415,25 +419,25 @@ 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 S 4.38000000E-02 1.000000 - + 7 P 4.38000000E-02 1.000000 - + 8 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -441,11 +445,11 @@ 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 S 3.60000000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -467,7 +471,7 @@ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -479,13 +483,13 @@ Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 50 number of shells: 28 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -494,7 +498,7 @@ Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -507,36 +511,36 @@ Grid pruning is: on Number of quadrature shells: 278 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -77.32218861 - + Non-variational initial energy ------------------------------ @@ -545,14 +549,15 @@ 2-e energy = 56.142476 HOMO = -0.347627 LUMO = -0.005667 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 14 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 9 Max. records in file = 590439 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.260D+04 #integrals = 4.081D+05 #direct = 0.0% #cached =100.0% @@ -560,533 +565,1000 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 506625431 + Max. records in memory = 12 Max. recs in file = 3148758 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.61 5612876 - Stack Space remaining (MW): 13.11 13106572 + Heap Space remaining (MW): 25.47 25474444 + Stack Space remaining (MW): 26.21 26213772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.5726896354 -1.12D+02 4.18D-03 5.51D-02 0.7 + d= 0,ls=0.0,diis 1 -78.5726873201 -1.12D+02 4.18D-03 5.51D-02 0.4 4.18D-03 5.51D-02 - d= 0,ls=0.0,diis 2 -78.5923133013 -1.96D-02 1.10D-03 1.83D-03 1.1 + d= 0,ls=0.0,diis 2 -78.5923114480 -1.96D-02 1.10D-03 1.83D-03 0.5 1.10D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -78.5927830042 -4.70D-04 4.34D-04 8.58D-04 1.5 - 4.34D-04 8.58D-04 - d= 0,ls=0.0,diis 4 -78.5932220707 -4.39D-04 7.61D-05 2.60D-05 1.8 - 7.61D-05 2.60D-05 - d= 0,ls=0.0,diis 5 -78.5932368105 -1.47D-05 7.67D-06 5.40D-08 2.2 - 7.67D-06 5.40D-08 - d= 0,ls=0.0,diis 6 -78.5932368416 -3.11D-08 5.89D-07 1.07D-10 2.6 - 5.89D-07 1.07D-10 + d= 0,ls=0.0,diis 3 -78.5927810902 -4.70D-04 4.33D-04 8.58D-04 0.6 + 4.33D-04 8.58D-04 + d= 0,ls=0.0,diis 4 -78.5932200637 -4.39D-04 7.55D-05 2.60D-05 0.8 + 7.55D-05 2.60D-05 + d= 0,ls=0.0,diis 5 -78.5932348060 -1.47D-05 7.35D-06 5.40D-08 0.9 + 7.35D-06 5.40D-08 + d= 0,ls=0.0,diis 6 -78.5932348370 -3.11D-08 5.77D-07 1.07D-10 1.0 + 5.77D-07 1.07D-10 - Total DFT energy = -78.593236841586 - One electron energy = -170.290410105637 - Coulomb energy = 70.567919763846 - Exchange-Corr. energy = -12.279801815996 + Total DFT energy = -78.593234837020 + One electron energy = -170.290417078545 + Coulomb energy = 70.567927013227 + Exchange-Corr. energy = -12.279800087903 Nuclear repulsion energy = 33.409055316202 - Numeric. integr. density = 16.000000249538 - - Total iterative time = 2.4s + Numeric. integr. density = 16.000001168481 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 + MO Center= 9.4D-17, 2.2D-15, -5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - + 2 0.034816 1 C s 21 0.034816 2 C s + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= -2.4D-14, -7.9D-14, 5.2D-07, r^2= 4.7D-01 + MO Center= 1.6D-16, 1.4D-15, 5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665741D-01 - MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 + 2 0.035377 1 C s 21 -0.035377 2 C s + + Vector 3 Occ=1.000000D+00 E=-7.665737D-01 + MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - - Vector 4 Occ=1.000000D+00 E=-5.860665D-01 - MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 + 5 -0.103354 1 C pz 24 0.103354 2 C pz + 39 0.083721 3 H s 42 0.083721 4 H s + + Vector 4 Occ=1.000000D+00 E=-5.860664D-01 + MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244494 1 C s 25 -0.244494 2 C s + 6 0.244495 1 C s 25 -0.244495 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - - Vector 5 Occ=1.000000D+00 E=-4.746346D-01 - MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 + 39 0.146623 3 H s 42 0.146623 4 H s + 45 -0.146623 5 H s 48 -0.146623 6 H s + + Vector 5 Occ=1.000000D+00 E=-4.746348D-01 + MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333588 1 C py 23 0.333588 2 C py + 4 0.333589 1 C py 23 0.333589 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - - Vector 6 Occ=1.000000D+00 E=-4.269947D-01 - MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 + 8 0.123059 1 C py 27 0.123059 2 C py + 40 0.095178 3 H s 43 -0.095178 4 H s + + Vector 6 Occ=1.000000D+00 E=-4.269945D-01 + MO Center= 5.2D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - - Vector 7 Occ=1.000000D+00 E=-3.613720D-01 - MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 + 9 0.137123 1 C pz 28 -0.137123 2 C pz + 39 0.126447 3 H s 42 0.126447 4 H s + 45 0.126447 5 H s 48 0.126447 6 H s + 40 0.096303 3 H s 43 0.096303 4 H s + + Vector 7 Occ=1.000000D+00 E=-3.613721D-01 + MO Center= 4.3D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310651 1 C py 23 -0.310651 2 C py + 4 0.310652 1 C py 23 -0.310652 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174319 3 H s 43 -0.174319 4 H s - 46 0.174319 5 H s 49 -0.174319 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785576D-01 - MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 + 40 0.174320 3 H s 43 -0.174320 4 H s + 46 0.174320 5 H s 49 -0.174320 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785573D-01 + MO Center= 4.3D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - - Vector 9 Occ=0.000000D+00 E=-6.488993D-03 - MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 + 11 0.053506 1 C px 30 0.053506 2 C px + 16 -0.028957 1 C dxz 35 0.028957 2 C dxz + + Vector 9 Occ=0.000000D+00 E=-6.488733D-03 + MO Center= 1.5D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780260 1 C px 30 -0.780260 2 C px + 11 0.780263 1 C px 30 -0.780263 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - - Vector 10 Occ=0.000000D+00 E= 3.643263D-04 - MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 + 16 0.042795 1 C dxz 35 0.042795 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 3.608151D-04 + MO Center= 3.3D-13, 2.9D-11, -6.1D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461357 1 C s 29 1.461357 2 C s - 41 -0.998872 3 H s 44 -0.998872 4 H s - 47 -0.998872 5 H s 50 -0.998872 6 H s - 13 0.334446 1 C pz 32 -0.334446 2 C pz - 6 0.257072 1 C s 25 0.257072 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858703D-02 - MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 + 10 1.461587 1 C s 29 1.461587 2 C s + 41 -0.998969 3 H s 44 -0.998969 4 H s + 47 -0.998969 5 H s 50 -0.998969 6 H s + 13 0.334506 1 C pz 32 -0.334506 2 C pz + 6 0.257034 1 C s 25 0.257034 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858093D-02 + MO Center= 1.0D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768987 1 C s 29 -3.768987 2 C s - 41 -1.574838 3 H s 44 -1.574838 4 H s - 47 1.574838 5 H s 50 1.574838 6 H s - 6 0.410701 1 C s 25 -0.410701 2 C s - 13 -0.166865 1 C pz 32 -0.166865 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.183303D-02 - MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 + 10 3.768202 1 C s 29 -3.768202 2 C s + 41 -1.575249 3 H s 44 -1.575249 4 H s + 47 1.575249 5 H s 50 1.575249 6 H s + 6 0.410692 1 C s 25 -0.410692 2 C s + 13 -0.166247 1 C pz 32 -0.166247 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.182516D-02 + MO Center= 5.2D-16, -2.9D-11, -2.5D-09, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943109 3 H s 44 -1.943109 4 H s - 47 -1.943109 5 H s 50 1.943109 6 H s - 12 -0.722868 1 C py 31 -0.722868 2 C py - - Vector 13 Occ=0.000000D+00 E= 5.561000D-02 - MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 + 41 1.943534 3 H s 44 -1.943534 4 H s + 47 -1.943534 5 H s 50 1.943534 6 H s + 12 -0.723165 1 C py 31 -0.723165 2 C py + 40 0.149158 3 H s 43 -0.149158 4 H s + 46 -0.149158 5 H s 49 0.149158 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.558566D-02 + MO Center= 2.1D-16, 6.8D-12, 2.7D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.101920 3 H s 44 -5.101920 4 H s - 47 5.101920 5 H s 50 -5.101920 6 H s - 12 -3.554548 1 C py 31 3.554548 2 C py - 8 -0.243195 1 C py 27 0.243195 2 C py - 40 0.230164 3 H s 43 -0.230164 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930768D-02 - MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 + 41 5.104435 3 H s 44 -5.104435 4 H s + 47 5.104435 5 H s 50 -5.104435 6 H s + 12 -3.557589 1 C py 31 3.557589 2 C py + 8 -0.243278 1 C py 27 0.243278 2 C py + 40 0.230390 3 H s 43 -0.230390 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930774D-02 + MO Center= 1.4D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233429 1 C px 26 -0.233429 2 C px + 7 -0.233430 1 C px 26 -0.233430 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311044D-02 - MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311000D-02 + MO Center= -1.8D-13, 3.7D-12, -8.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801008 1 C pz 32 -1.801008 2 C pz - 10 1.316610 1 C s 29 1.316610 2 C s - 41 -0.527523 3 H s 44 -0.527523 4 H s - 47 -0.527523 5 H s 50 -0.527523 6 H s - 6 0.307102 1 C s 25 0.307102 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288273D-01 - MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 + 13 1.801031 1 C pz 32 -1.801031 2 C pz + 10 1.316728 1 C s 29 1.316728 2 C s + 41 -0.527569 3 H s 44 -0.527569 4 H s + 47 -0.527569 5 H s 50 -0.527569 6 H s + 6 0.307080 1 C s 25 0.307080 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288129D-01 + MO Center= -1.9D-11, -1.2D-11, -3.7D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.724697 1 C s 29 -28.724697 2 C s - 13 -11.311449 1 C pz 32 -11.311449 2 C pz - 41 3.659771 3 H s 44 3.659771 4 H s - 47 -3.659771 5 H s 50 -3.659771 6 H s - 6 0.236288 1 C s 25 -0.236288 2 C s - + 10 28.716555 1 C s 29 -28.716555 2 C s + 13 -11.309726 1 C pz 32 -11.309726 2 C pz + 41 3.660194 3 H s 44 3.660194 4 H s + 47 -3.660194 5 H s 50 -3.660194 6 H s + 6 0.236434 1 C s 25 -0.236434 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 + MO Center= 1.9D-11, -2.1D-14, 1.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006089 1 C px 30 -2.006089 2 C px - 7 -0.493825 1 C px 26 0.493825 2 C px + 11 2.006088 1 C px 30 -2.006088 2 C px + 7 -0.493827 1 C px 26 0.493827 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349121D-01 - MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349018D-01 + MO Center= -2.4D-13, 1.1D-11, 3.2D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580450 1 C s 29 4.580450 2 C s - 41 -1.890061 3 H s 44 -1.890061 4 H s - 47 -1.890061 5 H s 50 -1.890061 6 H s - 13 0.851478 1 C pz 32 -0.851478 2 C pz - 40 -0.460425 3 H s 43 -0.460425 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488441D-01 - MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 + 10 4.580399 1 C s 29 4.580399 2 C s + 41 -1.890040 3 H s 44 -1.890040 4 H s + 47 -1.890040 5 H s 50 -1.890040 6 H s + 13 0.851439 1 C pz 32 -0.851439 2 C pz + 40 -0.460341 3 H s 43 -0.460341 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488214D-01 + MO Center= 9.3D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734995 3 H s 44 -3.734995 4 H s - 47 -3.734995 5 H s 50 3.734995 6 H s - 12 -2.510226 1 C py 31 -2.510226 2 C py - 8 0.386623 1 C py 27 0.386623 2 C py - 4 0.202473 1 C py 23 0.202473 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638292D-01 - MO Center= 6.4D-11, -8.7D-10, 5.6D-10, r^2= 1.3D+01 + 41 3.734953 3 H s 44 -3.734953 4 H s + 47 -3.734953 5 H s 50 3.734953 6 H s + 12 -2.510314 1 C py 31 -2.510314 2 C py + 8 0.386578 1 C py 27 0.386578 2 C py + 4 0.202458 1 C py 23 0.202458 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638197D-01 + MO Center= -5.5D-14, -6.1D-11, -1.4D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.297631 1 C s 29 -27.297631 2 C s - 13 -5.835297 1 C pz 32 -5.835297 2 C pz - 41 -1.621263 3 H s 44 -1.621263 4 H s - 47 1.621263 5 H s 50 1.621263 6 H s - 6 -0.781799 1 C s 25 0.781799 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837931D-01 - MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 + 10 27.306554 1 C s 29 -27.306554 2 C s + 13 -5.838727 1 C pz 32 -5.838727 2 C pz + 41 -1.620151 3 H s 44 -1.620151 4 H s + 47 1.620151 5 H s 50 1.620151 6 H s + 6 -0.781635 1 C s 25 0.781635 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837465D-01 + MO Center= 7.3D-16, 5.1D-11, 2.3D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439456 1 C py 31 -9.439456 2 C py - 41 -8.104858 3 H s 44 8.104857 4 H s - 47 -8.104858 5 H s 50 8.104857 6 H s - 40 -0.231367 3 H s 43 0.231368 4 H s - 46 -0.231367 5 H s 49 0.231368 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840727D-01 - MO Center= 1.8D-10, 2.4D-08, 1.3D-09, r^2= 6.1D+00 + 12 9.439697 1 C py 31 -9.439697 2 C py + 41 -8.104327 3 H s 44 8.104327 4 H s + 47 -8.104327 5 H s 50 8.104327 6 H s + 40 -0.231650 3 H s 43 0.231650 4 H s + 46 -0.231650 5 H s 49 0.231650 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840718D-01 + MO Center= -7.0D-14, -1.3D-11, 1.4D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462262 1 C s 25 1.462262 2 C s - 40 -1.183590 3 H s 43 -1.183590 4 H s - 46 -1.183590 5 H s 49 -1.183590 6 H s - 9 0.660648 1 C pz 28 -0.660648 2 C pz - 10 -0.520481 1 C s 29 -0.520481 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957228D-01 - MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 + 6 1.462243 1 C s 25 1.462243 2 C s + 40 -1.183620 3 H s 43 -1.183620 4 H s + 46 -1.183620 5 H s 49 -1.183620 6 H s + 9 0.660654 1 C pz 28 -0.660654 2 C pz + 10 -0.520184 1 C s 29 -0.520184 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957214D-01 + MO Center= 2.0D-15, 9.5D-12, 4.9D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204741 3 H s 43 1.204741 4 H s - 46 1.204741 5 H s 49 -1.204741 6 H s - 12 1.188822 1 C py 31 1.188822 2 C py - 41 -1.112602 3 H s 44 1.112602 4 H s - 47 1.112602 5 H s 50 -1.112602 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498483D-01 - MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 + 40 -1.204751 3 H s 43 1.204751 4 H s + 46 1.204751 5 H s 49 -1.204751 6 H s + 12 1.188523 1 C py 31 1.188523 2 C py + 41 -1.112138 3 H s 44 1.112138 4 H s + 47 1.112138 5 H s 50 -1.112138 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498473D-01 + MO Center= -2.0D-14, -4.8D-12, 2.1D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448956 1 C s 29 -20.448956 2 C s - 13 -4.629837 1 C pz 32 -4.629837 2 C pz - 40 -1.465781 3 H s 43 -1.465781 4 H s - 46 1.465781 5 H s 49 1.465781 6 H s - 6 1.140856 1 C s 25 -1.140856 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915128D-01 - MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 + 10 20.448595 1 C s 29 -20.448595 2 C s + 13 -4.629866 1 C pz 32 -4.629866 2 C pz + 40 -1.465780 3 H s 43 -1.465780 4 H s + 46 1.465780 5 H s 49 1.465780 6 H s + 6 1.140919 1 C s 25 -1.140919 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915100D-01 + MO Center= -1.6D-14, 2.9D-12, -4.3D-10, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021368 1 C s 29 -10.021368 2 C s - 13 -4.574345 1 C pz 32 -4.574345 2 C pz - 6 -3.657267 1 C s 25 3.657267 2 C s - 9 2.915163 1 C pz 28 2.915163 2 C pz - 41 1.688819 3 H s 44 1.688819 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166930D-01 - MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 + 10 10.021436 1 C s 29 -10.021436 2 C s + 13 -4.574236 1 C pz 32 -4.574236 2 C pz + 6 -3.657277 1 C s 25 3.657277 2 C s + 9 2.915177 1 C pz 28 2.915177 2 C pz + 41 1.688681 3 H s 44 1.688681 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166729D-01 + MO Center= 3.0D-15, -2.7D-13, 3.0D-10, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.433188 1 C py 31 -8.433188 2 C py - 41 -5.816250 3 H s 44 5.816250 4 H s - 47 -5.816250 5 H s 50 5.816250 6 H s - 40 -2.398493 3 H s 43 2.398493 4 H s - 46 -2.398493 5 H s 49 2.398493 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852712D-01 - MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 + 12 8.431814 1 C py 31 -8.431814 2 C py + 41 -5.814932 3 H s 44 5.814932 4 H s + 47 -5.814932 5 H s 50 5.814932 6 H s + 40 -2.398474 3 H s 43 2.398474 4 H s + 46 -2.398474 5 H s 49 2.398474 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852710D-01 + MO Center= 5.2D-14, 7.7D-13, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249309 1 C pz 28 -1.249309 2 C pz - 13 -0.978338 1 C pz 32 0.978338 2 C pz - 10 -0.710429 1 C s 29 -0.710429 2 C s - 5 -0.592820 1 C pz 24 0.592820 2 C pz - 6 0.329226 1 C s 25 0.329226 2 C s - - + 9 1.249310 1 C pz 28 -1.249310 2 C pz + 13 -0.978336 1 C pz 32 0.978336 2 C pz + 10 -0.710423 1 C s 29 -0.710423 2 C s + 5 -0.592821 1 C pz 24 0.592821 2 C pz + 6 0.329230 1 C s 25 0.329230 2 C s + + Vector 28 Occ=0.000000D+00 E= 6.731529D-01 + MO Center= 1.0D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854024 1 C px 26 0.854024 2 C px + 3 -0.753270 1 C px 22 -0.753270 2 C px + 11 -0.321451 1 C px 30 -0.321451 2 C px + 16 0.097167 1 C dxz 35 -0.097167 2 C dxz + + Vector 29 Occ=0.000000D+00 E= 7.213388D-01 + MO Center= 1.8D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382756 1 C px 26 -1.382756 2 C px + 11 -0.907400 1 C px 30 0.907400 2 C px + 3 -0.788217 1 C px 22 0.788217 2 C px + + Vector 30 Occ=0.000000D+00 E= 7.465630D-01 + MO Center= 9.9D-16, -7.8D-13, -7.6D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.793548 3 H s 44 -1.793548 4 H s + 47 -1.793548 5 H s 50 1.793548 6 H s + 12 -1.487850 1 C py 31 -1.487850 2 C py + 8 1.080243 1 C py 27 1.080243 2 C py + 4 -0.656353 1 C py 23 -0.656353 2 C py + + Vector 31 Occ=0.000000D+00 E= 8.247746D-01 + MO Center= 2.2D-14, -5.6D-13, 2.0D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.113742 1 C pz 28 2.113742 2 C pz + 41 1.419530 3 H s 44 1.419530 4 H s + 47 -1.419530 5 H s 50 -1.419530 6 H s + 13 -1.307645 1 C pz 32 -1.307645 2 C pz + 10 -1.262976 1 C s 29 1.262976 2 C s + + Vector 32 Occ=0.000000D+00 E= 8.990755D-01 + MO Center= 1.1D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.402422 3 H s 43 -1.402422 4 H s + 46 -1.402422 5 H s 49 1.402422 6 H s + 8 -0.942326 1 C py 27 -0.942326 2 C py + 39 -0.495838 3 H s 42 0.495838 4 H s + 45 0.495838 5 H s 48 -0.495838 6 H s + + Vector 33 Occ=0.000000D+00 E= 9.275138D-01 + MO Center= -6.7D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.403535 1 C s 29 2.403536 2 C s + 6 -1.212776 1 C s 25 -1.212776 2 C s + 41 -0.811274 3 H s 44 -0.811274 4 H s + 47 -0.811274 5 H s 50 -0.811274 6 H s + 2 0.717219 1 C s 21 0.717219 2 C s + + Vector 34 Occ=0.000000D+00 E= 9.624536D-01 + MO Center= -2.1D-17, -2.8D-12, 2.5D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.038081 1 C py 27 -4.038081 2 C py + 12 3.122777 1 C py 31 -3.122777 2 C py + 40 -2.593011 3 H s 43 2.593011 4 H s + 46 -2.593011 5 H s 49 2.593011 6 H s + 41 -1.798997 3 H s 44 1.798997 4 H s + + Vector 35 Occ=0.000000D+00 E= 9.887714D-01 + MO Center= -2.6D-14, 1.6D-12, -5.6D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.335566 1 C s 25 2.335566 2 C s + 2 -1.181410 1 C s 21 -1.181410 2 C s + 10 -1.095006 1 C s 29 -1.095006 2 C s + 40 -0.944450 3 H s 43 -0.944450 4 H s + 46 -0.944450 5 H s 49 -0.944450 6 H s + + Vector 36 Occ=0.000000D+00 E= 1.013042D+00 + MO Center= -2.3D-15, 2.2D-12, 7.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.221985 1 C s 29 -6.221985 2 C s + 6 1.947975 1 C s 25 -1.947975 2 C s + 40 -1.435792 3 H s 43 -1.435792 4 H s + 46 1.435792 5 H s 49 1.435792 6 H s + 13 -1.163985 1 C pz 32 -1.163985 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.170839D+00 + MO Center= -6.4D-14, -3.3D-12, 5.8D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.670909 1 C s 29 -12.670909 2 C s + 6 -5.606544 1 C s 25 5.606544 2 C s + 13 -3.107774 1 C pz 32 -3.107774 2 C pz + 9 2.047682 1 C pz 28 2.047682 2 C pz + 2 1.483763 1 C s 21 -1.483763 2 C s + + Vector 38 Occ=0.000000D+00 E= 1.267142D+00 + MO Center= 9.8D-15, 4.2D-12, 3.5D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.479679 1 C py 31 -3.479679 2 C py + 41 -2.556783 3 H s 44 2.556783 4 H s + 47 -2.556783 5 H s 50 2.556783 6 H s + 8 -1.770668 1 C py 27 1.770668 2 C py + 39 0.717981 3 H s 42 -0.717981 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.452985D+00 + MO Center= -4.6D-15, 5.8D-15, -1.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.073240 1 C dxz 35 -1.073240 2 C dxz + 3 0.169099 1 C px 22 0.169099 2 C px + 7 -0.028939 1 C px 26 -0.028939 2 C px + + Vector 40 Occ=0.000000D+00 E= 1.533020D+00 + MO Center= -1.2D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.178054 1 C dxy 34 1.178054 2 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.823606D+00 + MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277467 1 C dxy 34 -1.277467 2 C dxy + + Vector 42 Occ=0.000000D+00 E= 1.893584D+00 + MO Center= -6.9D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.773954 1 C s 25 0.773954 2 C s + 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx + 17 0.533532 1 C dyy 36 0.533532 2 C dyy + 10 -0.482644 1 C s 29 -0.482644 2 C s + 39 -0.393171 3 H s 42 -0.393171 4 H s + + Vector 43 Occ=0.000000D+00 E= 2.042602D+00 + MO Center= -1.1D-15, 9.3D-13, -5.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.181929 1 C dyz 37 -1.181929 2 C dyz + 39 -0.571999 3 H s 42 0.571999 4 H s + 45 0.571999 5 H s 48 -0.571999 6 H s + 41 0.539977 3 H s 44 -0.539977 4 H s + 47 -0.539977 5 H s 50 0.539977 6 H s + + Vector 44 Occ=0.000000D+00 E= 2.126256D+00 + MO Center= -4.8D-15, 5.7D-15, -2.7D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.627403 1 C dzz 38 0.627403 2 C dzz + 9 -0.558736 1 C pz 28 0.558736 2 C pz + 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy + 2 -0.454223 1 C s 21 -0.454223 2 C s + 5 0.317028 1 C pz 24 -0.317028 2 C pz + + Vector 45 Occ=0.000000D+00 E= 2.313881D+00 + MO Center= -3.7D-15, -3.0D-14, 6.1D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.294168 1 C s 29 -3.294168 2 C s + 6 -1.428255 1 C s 25 1.428255 2 C s + 14 0.705136 1 C dxx 33 -0.705136 2 C dxx + 17 -0.661832 1 C dyy 36 0.661832 2 C dyy + 13 -0.509811 1 C pz 32 -0.509811 2 C pz + + Vector 46 Occ=0.000000D+00 E= 2.388888D+00 + MO Center= -7.9D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.580622 1 C dxz 35 1.580622 2 C dxz + 7 -0.344022 1 C px 26 0.344022 2 C px + 11 0.154880 1 C px 30 -0.154880 2 C px + 3 -0.104645 1 C px 22 0.104645 2 C px + + Vector 47 Occ=0.000000D+00 E= 2.715901D+00 + MO Center= 3.1D-16, 4.4D-13, 2.4D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.684309 1 C dyz 37 1.684309 2 C dyz + 12 -1.148298 1 C py 31 1.148298 2 C py + 41 0.807474 3 H s 44 -0.807474 4 H s + 47 0.807474 5 H s 50 -0.807474 6 H s + 39 -0.493859 3 H s 42 0.493859 4 H s + + Vector 48 Occ=0.000000D+00 E= 2.736111D+00 + MO Center= -1.0D-15, -1.7D-13, 2.4D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.893509 1 C s 29 -2.893509 2 C s + 6 -2.502192 1 C s 25 2.502192 2 C s + 9 1.515412 1 C pz 28 1.515412 2 C pz + 13 -1.265141 1 C pz 32 -1.265141 2 C pz + 19 -1.142761 1 C dzz 38 1.142761 2 C dzz + + Vector 49 Occ=0.000000D+00 E= 4.174974D+00 + MO Center= -7.8D-16, -3.0D-14, -3.8D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.137054 1 C s 21 2.137054 2 C s + 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy + 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx + 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz + 6 1.197265 1 C s 25 1.197265 2 C s + + Vector 50 Occ=0.000000D+00 E= 4.262451D+00 + MO Center= -2.8D-15, -2.3D-15, 3.8D-09, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.415945 1 C s 29 -2.415945 2 C s + 6 -2.052186 1 C s 25 2.052186 2 C s + 2 -1.978623 1 C s 21 1.978623 2 C s + 19 1.722456 1 C dzz 38 -1.722456 2 C dzz + 17 1.279138 1 C dyy 36 -1.279138 2 C dyy + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.019406D+01 - MO Center= -2.4D-14, 1.4D-13, -5.2D-07, r^2= 4.7D-01 + MO Center= 1.1D-16, 2.2D-15, -5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701859 1 C s 20 0.701859 2 C s - + 2 0.034816 1 C s 21 0.034816 2 C s + Vector 2 Occ=1.000000D+00 E=-1.019313D+01 - MO Center= -2.4D-14, -7.8D-14, 5.2D-07, r^2= 4.7D-01 + MO Center= 1.1D-16, 1.3D-15, 5.6D-07, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702148 1 C s 20 -0.702148 2 C s - - Vector 3 Occ=1.000000D+00 E=-7.665741D-01 - MO Center= -2.2D-11, -3.1D-10, -4.9D-10, r^2= 1.1D+00 + 2 0.035377 1 C s 21 -0.035377 2 C s + + Vector 3 Occ=1.000000D+00 E=-7.665737D-01 + MO Center= 5.9D-14, 6.0D-13, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.311129 1 C s 21 0.311129 2 C s 6 0.235306 1 C s 25 0.235306 2 C s 1 -0.160830 1 C s 20 -0.160830 2 C s - - Vector 4 Occ=1.000000D+00 E=-5.860665D-01 - MO Center= 3.5D-11, 2.3D-09, 5.0D-10, r^2= 2.1D+00 + 5 -0.103354 1 C pz 24 0.103354 2 C pz + 39 0.083721 3 H s 42 0.083721 4 H s + + Vector 4 Occ=1.000000D+00 E=-5.860664D-01 + MO Center= 2.0D-14, 2.7D-13, -3.1D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.247937 1 C s 21 -0.247937 2 C s - 6 0.244494 1 C s 25 -0.244494 2 C s + 6 0.244495 1 C s 25 -0.244495 2 C s 5 0.172898 1 C pz 24 0.172898 2 C pz - - Vector 5 Occ=1.000000D+00 E=-4.746346D-01 - MO Center= -1.0D-11, -2.4D-09, 1.4D-10, r^2= 1.9D+00 + 39 0.146623 3 H s 42 0.146623 4 H s + 45 -0.146623 5 H s 48 -0.146623 6 H s + + Vector 5 Occ=1.000000D+00 E=-4.746348D-01 + MO Center= 6.5D-15, -1.8D-12, -2.3D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333588 1 C py 23 0.333588 2 C py + 4 0.333589 1 C py 23 0.333589 2 C py 39 0.156492 3 H s 42 -0.156492 4 H s 45 -0.156492 5 H s 48 0.156492 6 H s - - Vector 6 Occ=1.000000D+00 E=-4.269947D-01 - MO Center= -1.2D-11, 3.0D-09, -1.1D-10, r^2= 1.7D+00 + 8 0.123059 1 C py 27 0.123059 2 C py + 40 0.095178 3 H s 43 -0.095178 4 H s + + Vector 6 Occ=1.000000D+00 E=-4.269945D-01 + MO Center= 5.1D-15, 1.1D-12, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416237 1 C pz 24 -0.416237 2 C pz - - Vector 7 Occ=1.000000D+00 E=-3.613720D-01 - MO Center= 1.1D-11, -3.1D-09, -2.7D-10, r^2= 2.4D+00 + 9 0.137123 1 C pz 28 -0.137123 2 C pz + 39 0.126447 3 H s 42 0.126447 4 H s + 45 0.126447 5 H s 48 0.126447 6 H s + 40 0.096303 3 H s 43 0.096303 4 H s + + Vector 7 Occ=1.000000D+00 E=-3.613721D-01 + MO Center= 4.4D-15, -3.1D-13, 2.3D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.310651 1 C py 23 -0.310651 2 C py + 4 0.310652 1 C py 23 -0.310652 2 C py 39 0.197878 3 H s 42 -0.197878 4 H s 45 0.197878 5 H s 48 -0.197878 6 H s - 40 0.174319 3 H s 43 -0.174319 4 H s - 46 0.174319 5 H s 49 -0.174319 6 H s - - Vector 8 Occ=1.000000D+00 E=-2.785576D-01 - MO Center= -4.5D-12, 1.2D-11, -3.6D-10, r^2= 1.5D+00 + 40 0.174320 3 H s 43 -0.174320 4 H s + 46 0.174320 5 H s 49 -0.174320 6 H s + + Vector 8 Occ=1.000000D+00 E=-2.785573D-01 + MO Center= 3.2D-15, -5.9D-14, -6.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.402869 1 C px 22 0.402869 2 C px 7 0.251944 1 C px 26 0.251944 2 C px - - Vector 9 Occ=0.000000D+00 E=-6.488993D-03 - MO Center= -6.6D-11, 7.8D-12, 8.0D-10, r^2= 3.8D+00 + 11 0.053506 1 C px 30 0.053506 2 C px + 16 -0.028957 1 C dxz 35 0.028957 2 C dxz + + Vector 9 Occ=0.000000D+00 E=-6.488733D-03 + MO Center= 1.4D-13, -4.1D-14, 9.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.780260 1 C px 30 -0.780260 2 C px + 11 0.780263 1 C px 30 -0.780263 2 C px 7 0.448433 1 C px 26 -0.448433 2 C px 3 0.371226 1 C px 22 -0.371226 2 C px - - Vector 10 Occ=0.000000D+00 E= 3.643263D-04 - MO Center= -7.2D-10, 2.0D-09, -1.9D-09, r^2= 1.3D+01 + 16 0.042795 1 C dxz 35 0.042795 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 3.608151D-04 + MO Center= 3.4D-13, 3.0D-11, -6.1D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.461357 1 C s 29 1.461357 2 C s - 41 -0.998872 3 H s 44 -0.998872 4 H s - 47 -0.998872 5 H s 50 -0.998872 6 H s - 13 0.334446 1 C pz 32 -0.334446 2 C pz - 6 0.257072 1 C s 25 0.257072 2 C s - - Vector 11 Occ=0.000000D+00 E= 1.858703D-02 - MO Center= -4.3D-11, 3.1D-09, 1.6D-09, r^2= 1.6D+01 + 10 1.461587 1 C s 29 1.461587 2 C s + 41 -0.998969 3 H s 44 -0.998969 4 H s + 47 -0.998969 5 H s 50 -0.998969 6 H s + 13 0.334506 1 C pz 32 -0.334506 2 C pz + 6 0.257034 1 C s 25 0.257034 2 C s + + Vector 11 Occ=0.000000D+00 E= 1.858093D-02 + MO Center= 1.1D-13, 1.9D-11, 5.4D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.768987 1 C s 29 -3.768987 2 C s - 41 -1.574838 3 H s 44 -1.574838 4 H s - 47 1.574838 5 H s 50 1.574838 6 H s - 6 0.410701 1 C s 25 -0.410701 2 C s - 13 -0.166865 1 C pz 32 -0.166865 2 C pz - - Vector 12 Occ=0.000000D+00 E= 2.183303D-02 - MO Center= 4.2D-15, -2.9D-09, -7.9D-10, r^2= 1.5D+01 + 10 3.768202 1 C s 29 -3.768202 2 C s + 41 -1.575249 3 H s 44 -1.575249 4 H s + 47 1.575249 5 H s 50 1.575249 6 H s + 6 0.410692 1 C s 25 -0.410692 2 C s + 13 -0.166247 1 C pz 32 -0.166247 2 C pz + + Vector 12 Occ=0.000000D+00 E= 2.182516D-02 + MO Center= 5.2D-16, -3.0D-11, -2.5D-09, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.943109 3 H s 44 -1.943109 4 H s - 47 -1.943109 5 H s 50 1.943109 6 H s - 12 -0.722868 1 C py 31 -0.722868 2 C py - - Vector 13 Occ=0.000000D+00 E= 5.561000D-02 - MO Center= 2.8D-13, -2.8D-09, 1.2D-09, r^2= 2.0D+01 + 41 1.943534 3 H s 44 -1.943534 4 H s + 47 -1.943534 5 H s 50 1.943534 6 H s + 12 -0.723165 1 C py 31 -0.723165 2 C py + 40 0.149158 3 H s 43 -0.149158 4 H s + 46 -0.149158 5 H s 49 0.149158 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.558566D-02 + MO Center= 2.1D-16, -2.5D-12, 2.7D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 5.101920 3 H s 44 -5.101920 4 H s - 47 5.101920 5 H s 50 -5.101920 6 H s - 12 -3.554548 1 C py 31 3.554548 2 C py - 8 -0.243195 1 C py 27 0.243195 2 C py - 40 0.230164 3 H s 43 -0.230164 4 H s - - Vector 14 Occ=0.000000D+00 E= 6.930768D-02 - MO Center= -3.2D-10, 9.0D-13, -1.8D-09, r^2= 9.4D+00 + 41 5.104435 3 H s 44 -5.104435 4 H s + 47 5.104435 5 H s 50 -5.104435 6 H s + 12 -3.557589 1 C py 31 3.557589 2 C py + 8 -0.243278 1 C py 27 0.243278 2 C py + 40 0.230390 3 H s 43 -0.230390 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.930774D-02 + MO Center= 1.2D-13, -6.2D-15, -2.0D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.601858 1 C px 30 0.601858 2 C px - 7 -0.233429 1 C px 26 -0.233429 2 C px + 7 -0.233430 1 C px 26 -0.233430 2 C px 3 -0.157222 1 C px 22 -0.157222 2 C px - - Vector 15 Occ=0.000000D+00 E= 8.311044D-02 - MO Center= 6.4D-10, 1.2D-11, -1.6D-09, r^2= 1.1D+01 + + Vector 15 Occ=0.000000D+00 E= 8.311000D-02 + MO Center= -1.7D-13, 3.5D-12, -8.3D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.801008 1 C pz 32 -1.801008 2 C pz - 10 1.316610 1 C s 29 1.316610 2 C s - 41 -0.527523 3 H s 44 -0.527523 4 H s - 47 -0.527523 5 H s 50 -0.527523 6 H s - 6 0.307102 1 C s 25 0.307102 2 C s - - Vector 16 Occ=0.000000D+00 E= 1.288273D-01 - MO Center= -8.2D-09, 2.6D-10, 1.2D-09, r^2= 1.6D+01 + 13 1.801031 1 C pz 32 -1.801031 2 C pz + 10 1.316728 1 C s 29 1.316728 2 C s + 41 -0.527569 3 H s 44 -0.527569 4 H s + 47 -0.527569 5 H s 50 -0.527569 6 H s + 6 0.307080 1 C s 25 0.307080 2 C s + + Vector 16 Occ=0.000000D+00 E= 1.288129D-01 + MO Center= -4.5D-12, -8.3D-12, -3.8D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.724697 1 C s 29 -28.724697 2 C s - 13 -11.311449 1 C pz 32 -11.311449 2 C pz - 41 3.659771 3 H s 44 3.659771 4 H s - 47 -3.659771 5 H s 50 -3.659771 6 H s - 6 0.236288 1 C s 25 -0.236288 2 C s - + 10 28.716555 1 C s 29 -28.716555 2 C s + 13 -11.309726 1 C pz 32 -11.309726 2 C pz + 41 3.660194 3 H s 44 3.660194 4 H s + 47 -3.660194 5 H s 50 -3.660194 6 H s + 6 0.236434 1 C s 25 -0.236434 2 C s + Vector 17 Occ=0.000000D+00 E= 1.289415D-01 - MO Center= 8.1D-09, 3.3D-12, 1.4D-09, r^2= 1.0D+01 + MO Center= 4.4D-12, -2.1D-14, 1.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.006089 1 C px 30 -2.006089 2 C px - 7 -0.493825 1 C px 26 0.493825 2 C px + 11 2.006088 1 C px 30 -2.006088 2 C px + 7 -0.493827 1 C px 26 0.493827 2 C px 3 -0.269808 1 C px 22 0.269808 2 C px - - Vector 18 Occ=0.000000D+00 E= 1.349121D-01 - MO Center= 2.2D-10, 1.6D-10, -1.2D-09, r^2= 1.2D+01 + + Vector 18 Occ=0.000000D+00 E= 1.349018D-01 + MO Center= -2.4D-13, 1.1D-11, 3.3D-09, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.580450 1 C s 29 4.580450 2 C s - 41 -1.890061 3 H s 44 -1.890061 4 H s - 47 -1.890061 5 H s 50 -1.890061 6 H s - 13 0.851478 1 C pz 32 -0.851478 2 C pz - 40 -0.460425 3 H s 43 -0.460425 4 H s - - Vector 19 Occ=0.000000D+00 E= 1.488441D-01 - MO Center= 5.4D-13, 5.1D-09, -1.5D-09, r^2= 1.4D+01 + 10 4.580399 1 C s 29 4.580399 2 C s + 41 -1.890040 3 H s 44 -1.890040 4 H s + 47 -1.890040 5 H s 50 -1.890040 6 H s + 13 0.851439 1 C pz 32 -0.851439 2 C pz + 40 -0.460341 3 H s 43 -0.460341 4 H s + + Vector 19 Occ=0.000000D+00 E= 1.488214D-01 + MO Center= 8.9D-16, -1.0D-11, -3.0D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.734995 3 H s 44 -3.734995 4 H s - 47 -3.734995 5 H s 50 3.734995 6 H s - 12 -2.510226 1 C py 31 -2.510226 2 C py - 8 0.386623 1 C py 27 0.386623 2 C py - 4 0.202473 1 C py 23 0.202473 2 C py - - Vector 20 Occ=0.000000D+00 E= 1.638292D-01 - MO Center= 6.4D-11, -8.7D-10, 5.7D-10, r^2= 1.3D+01 + 41 3.734953 3 H s 44 -3.734953 4 H s + 47 -3.734953 5 H s 50 3.734953 6 H s + 12 -2.510314 1 C py 31 -2.510314 2 C py + 8 0.386578 1 C py 27 0.386578 2 C py + 4 0.202458 1 C py 23 0.202458 2 C py + + Vector 20 Occ=0.000000D+00 E= 1.638197D-01 + MO Center= -1.3D-13, -2.7D-11, -1.4D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.297631 1 C s 29 -27.297631 2 C s - 13 -5.835297 1 C pz 32 -5.835297 2 C pz - 41 -1.621263 3 H s 44 -1.621263 4 H s - 47 1.621263 5 H s 50 1.621263 6 H s - 6 -0.781799 1 C s 25 0.781799 2 C s - - Vector 21 Occ=0.000000D+00 E= 1.837931D-01 - MO Center= 9.2D-14, 1.1D-09, 6.4D-10, r^2= 1.6D+01 + 10 27.306554 1 C s 29 -27.306554 2 C s + 13 -5.838727 1 C pz 32 -5.838727 2 C pz + 41 -1.620151 3 H s 44 -1.620151 4 H s + 47 1.620151 5 H s 50 1.620151 6 H s + 6 -0.781635 1 C s 25 0.781635 2 C s + + Vector 21 Occ=0.000000D+00 E= 1.837465D-01 + MO Center= 7.3D-16, 2.0D-11, 2.3D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.439456 1 C py 31 -9.439456 2 C py - 41 -8.104858 3 H s 44 8.104857 4 H s - 47 -8.104858 5 H s 50 8.104857 6 H s - 40 -0.231367 3 H s 43 0.231368 4 H s - 46 -0.231367 5 H s 49 0.231368 6 H s - - Vector 22 Occ=0.000000D+00 E= 1.840727D-01 - MO Center= 1.8D-10, 2.4D-08, 1.4D-09, r^2= 6.1D+00 + 12 9.439697 1 C py 31 -9.439697 2 C py + 41 -8.104327 3 H s 44 8.104327 4 H s + 47 -8.104327 5 H s 50 8.104327 6 H s + 40 -0.231650 3 H s 43 0.231650 4 H s + 46 -0.231650 5 H s 49 0.231650 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.840718D-01 + MO Center= -6.6D-14, -1.4D-11, 1.4D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462262 1 C s 25 1.462262 2 C s - 40 -1.183590 3 H s 43 -1.183590 4 H s - 46 -1.183590 5 H s 49 -1.183590 6 H s - 9 0.660648 1 C pz 28 -0.660648 2 C pz - 10 -0.520481 1 C s 29 -0.520481 2 C s - - Vector 23 Occ=0.000000D+00 E= 1.957228D-01 - MO Center= 4.9D-12, -3.0D-08, 1.7D-10, r^2= 5.0D+00 + 6 1.462243 1 C s 25 1.462243 2 C s + 40 -1.183620 3 H s 43 -1.183620 4 H s + 46 -1.183620 5 H s 49 -1.183620 6 H s + 9 0.660654 1 C pz 28 -0.660654 2 C pz + 10 -0.520184 1 C s 29 -0.520184 2 C s + + Vector 23 Occ=0.000000D+00 E= 1.957214D-01 + MO Center= 2.1D-15, 1.0D-11, 4.9D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.204741 3 H s 43 1.204741 4 H s - 46 1.204741 5 H s 49 -1.204741 6 H s - 12 1.188822 1 C py 31 1.188822 2 C py - 41 -1.112602 3 H s 44 1.112602 4 H s - 47 1.112602 5 H s 50 -1.112602 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.498483D-01 - MO Center= -5.4D-12, -1.5D-09, -1.8D-10, r^2= 6.2D+00 + 40 -1.204751 3 H s 43 1.204751 4 H s + 46 1.204751 5 H s 49 -1.204751 6 H s + 12 1.188523 1 C py 31 1.188523 2 C py + 41 -1.112138 3 H s 44 1.112138 4 H s + 47 1.112138 5 H s 50 -1.112138 6 H s + + Vector 24 Occ=0.000000D+00 E= 2.498473D-01 + MO Center= -6.8D-14, -2.8D-12, 2.1D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.448956 1 C s 29 -20.448956 2 C s - 13 -4.629837 1 C pz 32 -4.629837 2 C pz - 40 -1.465781 3 H s 43 -1.465781 4 H s - 46 1.465781 5 H s 49 1.465781 6 H s - 6 1.140856 1 C s 25 -1.140856 2 C s - - Vector 25 Occ=0.000000D+00 E= 3.915128D-01 - MO Center= -1.6D-12, 2.7D-09, 1.6D-09, r^2= 4.6D+00 + 10 20.448595 1 C s 29 -20.448595 2 C s + 13 -4.629866 1 C pz 32 -4.629866 2 C pz + 40 -1.465780 3 H s 43 -1.465780 4 H s + 46 1.465780 5 H s 49 1.465780 6 H s + 6 1.140919 1 C s 25 -1.140919 2 C s + + Vector 25 Occ=0.000000D+00 E= 3.915100D-01 + MO Center= -1.2D-14, 1.2D-12, -4.3D-10, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.021368 1 C s 29 -10.021368 2 C s - 13 -4.574345 1 C pz 32 -4.574345 2 C pz - 6 -3.657267 1 C s 25 3.657267 2 C s - 9 2.915163 1 C pz 28 2.915163 2 C pz - 41 1.688819 3 H s 44 1.688819 4 H s - - Vector 26 Occ=0.000000D+00 E= 4.166930D-01 - MO Center= -3.5D-12, 8.4D-10, 1.8D-09, r^2= 8.2D+00 + 10 10.021436 1 C s 29 -10.021436 2 C s + 13 -4.574236 1 C pz 32 -4.574236 2 C pz + 6 -3.657277 1 C s 25 3.657277 2 C s + 9 2.915177 1 C pz 28 2.915177 2 C pz + 41 1.688681 3 H s 44 1.688681 4 H s + + Vector 26 Occ=0.000000D+00 E= 4.166729D-01 + MO Center= 3.0D-15, 1.5D-13, 3.0D-10, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.433188 1 C py 31 -8.433188 2 C py - 41 -5.816250 3 H s 44 5.816250 4 H s - 47 -5.816250 5 H s 50 5.816250 6 H s - 40 -2.398493 3 H s 43 2.398493 4 H s - 46 -2.398493 5 H s 49 2.398493 6 H s - - Vector 27 Occ=0.000000D+00 E= 5.852712D-01 - MO Center= -4.0D-11, -3.0D-10, -2.4D-09, r^2= 4.2D+00 + 12 8.431814 1 C py 31 -8.431814 2 C py + 41 -5.814932 3 H s 44 5.814932 4 H s + 47 -5.814932 5 H s 50 5.814932 6 H s + 40 -2.398474 3 H s 43 2.398474 4 H s + 46 -2.398474 5 H s 49 2.398474 6 H s + + Vector 27 Occ=0.000000D+00 E= 5.852710D-01 + MO Center= 4.8D-14, 7.6D-13, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.249309 1 C pz 28 -1.249309 2 C pz - 13 -0.978338 1 C pz 32 0.978338 2 C pz - 10 -0.710429 1 C s 29 -0.710429 2 C s - 5 -0.592820 1 C pz 24 0.592820 2 C pz - 6 0.329226 1 C s 25 0.329226 2 C s - + 9 1.249310 1 C pz 28 -1.249310 2 C pz + 13 -0.978336 1 C pz 32 0.978336 2 C pz + 10 -0.710423 1 C s 29 -0.710423 2 C s + 5 -0.592821 1 C pz 24 0.592821 2 C pz + 6 0.329230 1 C s 25 0.329230 2 C s + + Vector 28 Occ=0.000000D+00 E= 6.731529D-01 + MO Center= 1.4D-14, 9.7D-16, -4.8D-09, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854024 1 C px 26 0.854024 2 C px + 3 -0.753270 1 C px 22 -0.753270 2 C px + 11 -0.321451 1 C px 30 -0.321451 2 C px + 16 0.097167 1 C dxz 35 -0.097167 2 C dxz + + Vector 29 Occ=0.000000D+00 E= 7.213388D-01 + MO Center= 1.4D-14, -9.3D-15, 4.7D-09, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382756 1 C px 26 -1.382756 2 C px + 11 -0.907400 1 C px 30 0.907400 2 C px + 3 -0.788217 1 C px 22 0.788217 2 C px + + Vector 30 Occ=0.000000D+00 E= 7.465630D-01 + MO Center= 8.0D-16, -7.7D-13, -7.6D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.793548 3 H s 44 -1.793548 4 H s + 47 -1.793548 5 H s 50 1.793548 6 H s + 12 -1.487850 1 C py 31 -1.487850 2 C py + 8 1.080243 1 C py 27 1.080243 2 C py + 4 -0.656353 1 C py 23 -0.656353 2 C py + + Vector 31 Occ=0.000000D+00 E= 8.247746D-01 + MO Center= 2.1D-14, -5.0D-13, 2.0D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.113742 1 C pz 28 2.113742 2 C pz + 41 1.419530 3 H s 44 1.419530 4 H s + 47 -1.419530 5 H s 50 -1.419530 6 H s + 13 -1.307645 1 C pz 32 -1.307645 2 C pz + 10 -1.262976 1 C s 29 1.262976 2 C s + + Vector 32 Occ=0.000000D+00 E= 8.990755D-01 + MO Center= 1.0D-15, -1.1D-11, -2.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.402422 3 H s 43 -1.402422 4 H s + 46 -1.402422 5 H s 49 1.402422 6 H s + 8 -0.942326 1 C py 27 -0.942326 2 C py + 39 -0.495838 3 H s 42 0.495838 4 H s + 45 0.495838 5 H s 48 -0.495838 6 H s + + Vector 33 Occ=0.000000D+00 E= 9.275138D-01 + MO Center= -6.8D-14, 8.6D-12, -2.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.403535 1 C s 29 2.403536 2 C s + 6 -1.212776 1 C s 25 -1.212776 2 C s + 41 -0.811274 3 H s 44 -0.811274 4 H s + 47 -0.811274 5 H s 50 -0.811274 6 H s + 2 0.717219 1 C s 21 0.717219 2 C s + + Vector 34 Occ=0.000000D+00 E= 9.624536D-01 + MO Center= 1.7D-17, -2.7D-12, 2.5D-09, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.038081 1 C py 27 -4.038081 2 C py + 12 3.122777 1 C py 31 -3.122777 2 C py + 40 -2.593011 3 H s 43 2.593011 4 H s + 46 -2.593011 5 H s 49 2.593011 6 H s + 41 -1.798997 3 H s 44 1.798997 4 H s + + Vector 35 Occ=0.000000D+00 E= 9.887714D-01 + MO Center= -2.5D-14, 1.7D-12, -5.6D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.335566 1 C s 25 2.335566 2 C s + 2 -1.181410 1 C s 21 -1.181410 2 C s + 10 -1.095006 1 C s 29 -1.095006 2 C s + 40 -0.944450 3 H s 43 -0.944450 4 H s + 46 -0.944450 5 H s 49 -0.944450 6 H s + + Vector 36 Occ=0.000000D+00 E= 1.013042D+00 + MO Center= -4.1D-15, 1.8D-12, 7.5D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.221985 1 C s 29 -6.221985 2 C s + 6 1.947975 1 C s 25 -1.947975 2 C s + 40 -1.435792 3 H s 43 -1.435792 4 H s + 46 1.435792 5 H s 49 1.435792 6 H s + 13 -1.163985 1 C pz 32 -1.163985 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.170839D+00 + MO Center= -7.0D-14, -2.5D-12, 5.8D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.670909 1 C s 29 -12.670909 2 C s + 6 -5.606544 1 C s 25 5.606544 2 C s + 13 -3.107774 1 C pz 32 -3.107774 2 C pz + 9 2.047682 1 C pz 28 2.047682 2 C pz + 2 1.483763 1 C s 21 -1.483763 2 C s + + Vector 38 Occ=0.000000D+00 E= 1.267142D+00 + MO Center= 1.0D-14, 3.6D-12, 3.5D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.479679 1 C py 31 -3.479679 2 C py + 41 -2.556783 3 H s 44 2.556783 4 H s + 47 -2.556783 5 H s 50 2.556783 6 H s + 8 -1.770668 1 C py 27 1.770668 2 C py + 39 0.717981 3 H s 42 -0.717981 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.452985D+00 + MO Center= -4.9D-15, 6.3D-15, -1.8D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.073240 1 C dxz 35 -1.073240 2 C dxz + 3 0.169099 1 C px 22 0.169099 2 C px + 7 -0.028939 1 C px 26 -0.028939 2 C px + + Vector 40 Occ=0.000000D+00 E= 1.533020D+00 + MO Center= -1.1D-14, 5.8D-14, -8.3D-10, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.178054 1 C dxy 34 1.178054 2 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.823606D+00 + MO Center= -1.8D-14, 5.2D-14, 8.3D-10, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277467 1 C dxy 34 -1.277467 2 C dxy + + Vector 42 Occ=0.000000D+00 E= 1.893584D+00 + MO Center= -7.2D-15, -7.3D-13, -5.1D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.773954 1 C s 25 0.773954 2 C s + 14 -0.691919 1 C dxx 33 -0.691919 2 C dxx + 17 0.533532 1 C dyy 36 0.533532 2 C dyy + 10 -0.482644 1 C s 29 -0.482644 2 C s + 39 -0.393171 3 H s 42 -0.393171 4 H s + + Vector 43 Occ=0.000000D+00 E= 2.042602D+00 + MO Center= -4.3D-16, 9.3D-13, -5.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.181929 1 C dyz 37 -1.181929 2 C dyz + 39 -0.571999 3 H s 42 0.571999 4 H s + 45 0.571999 5 H s 48 -0.571999 6 H s + 41 0.539977 3 H s 44 -0.539977 4 H s + 47 -0.539977 5 H s 50 0.539977 6 H s + + Vector 44 Occ=0.000000D+00 E= 2.126256D+00 + MO Center= -4.9D-15, 6.0D-15, -2.7D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.627403 1 C dzz 38 0.627403 2 C dzz + 9 -0.558736 1 C pz 28 0.558736 2 C pz + 17 -0.550097 1 C dyy 36 -0.550097 2 C dyy + 2 -0.454223 1 C s 21 -0.454223 2 C s + 5 0.317028 1 C pz 24 -0.317028 2 C pz + + Vector 45 Occ=0.000000D+00 E= 2.313881D+00 + MO Center= -4.4D-15, -3.8D-14, 6.1D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.294168 1 C s 29 -3.294168 2 C s + 6 -1.428255 1 C s 25 1.428255 2 C s + 14 0.705136 1 C dxx 33 -0.705136 2 C dxx + 17 -0.661832 1 C dyy 36 0.661832 2 C dyy + 13 -0.509811 1 C pz 32 -0.509811 2 C pz + + Vector 46 Occ=0.000000D+00 E= 2.388888D+00 + MO Center= -8.0D-15, 2.0D-14, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.580622 1 C dxz 35 1.580622 2 C dxz + 7 -0.344022 1 C px 26 0.344022 2 C px + 11 0.154880 1 C px 30 -0.154880 2 C px + 3 -0.104645 1 C px 22 0.104645 2 C px + + Vector 47 Occ=0.000000D+00 E= 2.715901D+00 + MO Center= 2.7D-16, 4.3D-13, 2.4D-10, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.684309 1 C dyz 37 1.684309 2 C dyz + 12 -1.148298 1 C py 31 1.148298 2 C py + 41 0.807474 3 H s 44 -0.807474 4 H s + 47 0.807474 5 H s 50 -0.807474 6 H s + 39 -0.493859 3 H s 42 0.493859 4 H s + + Vector 48 Occ=0.000000D+00 E= 2.736111D+00 + MO Center= -1.8D-16, -1.5D-13, 2.4D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.893509 1 C s 29 -2.893509 2 C s + 6 -2.502192 1 C s 25 2.502192 2 C s + 9 1.515412 1 C pz 28 1.515412 2 C pz + 13 -1.265141 1 C pz 32 -1.265141 2 C pz + 19 -1.142761 1 C dzz 38 1.142761 2 C dzz + + Vector 49 Occ=0.000000D+00 E= 4.174974D+00 + MO Center= -5.1D-16, -2.4D-14, -3.8D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.137054 1 C s 21 2.137054 2 C s + 17 -1.331674 1 C dyy 36 -1.331674 2 C dyy + 14 -1.310974 1 C dxx 33 -1.310974 2 C dxx + 19 -1.256875 1 C dzz 38 -1.256875 2 C dzz + 6 1.197265 1 C s 25 1.197265 2 C s + + Vector 50 Occ=0.000000D+00 E= 4.262451D+00 + MO Center= -1.3D-15, -1.7D-14, 3.8D-09, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.415945 1 C s 29 -2.415945 2 C s + 6 -2.052186 1 C s 25 2.052186 2 C s + 2 -1.978623 1 C s 21 1.978623 2 C s + 19 1.722456 1 C dzz 38 -1.722456 2 C dzz + 17 1.279138 1 C dyy 36 -1.279138 2 C dyy + alpha - beta orbital overlaps ----------------------------- @@ -1121,7 +1593,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = -0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -1132,44 +1604,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 71.989375139334 0.000000000000 0.000000000000 0.000000000000 59.738182623884 0.000000000000 0.000000000000 0.000000000000 12.251192515450 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -11.898238 -5.949119 -5.949119 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 2 0 -9.252398 -10.704235 -10.704235 12.156071 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.192148 -24.947338 -24.947338 40.702528 + - 2 2 0 0 -11.898234 -5.949117 -5.949117 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.252407 -10.704239 -10.704239 12.156071 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.192155 -24.947342 -24.947342 40.702528 - - - Parallel integral file used 10 records with 0 large values - - - Task times cpu: 2.7s wall: 3.1s + Parallel integral file used 12 records with 0 large values + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1182,7 +1654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 24 au 6 b1g 18 @@ -1191,9 +1663,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 24 b3g 9 b3u 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1205,13 +1677,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 114 number of shells: 48 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -1220,7 +1692,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1233,36 +1705,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -472.84000639 - + Non-variational initial energy ------------------------------ @@ -1271,18 +1743,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2-e energy = 424.264065 HOMO = -0.192548 LUMO = 0.065087 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1290,18 +1762,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - + 1 ag 2 b2u 3 b3u 4 b1g 5 ag 6 b2u 7 ag 8 b2u 9 b3u 10 b1g 11 ag 12 b2u 13 b3u 14 ag 15 b1g @@ -1309,65 +1781,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 b3u 22 b1g 23 ag 24 b1u 25 ag 26 b2u 27 b3u 28 b1u 29 b3g 30 b1g 31 ag 32 b2u 33 b3u 34 b3g - - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.2 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 56 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 30 Max. records in file = 590437 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.875D+05 #integrals = 2.922D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 506625431 + Max. records in memory = 5 Max. recs in file = 3148748 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 2.23 2225508 - Stack Space remaining (MW): 13.11 13106060 + Heap Space remaining (MW): 24.16 24164932 + Stack Space remaining (MW): 26.21 26213260 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -475.3629920227 -7.19D+02 7.99D-03 4.20D-01 4.0 + d= 0,ls=0.0,diis 1 -475.3629919962 -7.19D+02 7.99D-03 4.20D-01 1.3 7.99D-03 4.20D-01 - d= 0,ls=0.0,diis 2 -475.2383842614 1.25D-01 4.58D-03 8.49D-01 4.3 + d= 0,ls=0.0,diis 2 -475.2383842351 1.25D-01 4.58D-03 8.49D-01 1.4 4.58D-03 8.49D-01 - d= 0,ls=0.0,diis 3 -475.5303949938 -2.92D-01 7.17D-04 2.01D-02 4.6 + d= 0,ls=0.0,diis 3 -475.5303949672 -2.92D-01 7.17D-04 2.01D-02 1.4 7.17D-04 2.01D-02 - d= 0,ls=0.0,diis 4 -475.5356390263 -5.24D-03 2.12D-04 2.03D-03 4.8 + d= 0,ls=0.0,diis 4 -475.5356389998 -5.24D-03 2.12D-04 2.03D-03 1.5 2.12D-04 2.03D-03 - d= 0,ls=0.0,diis 5 -475.5363132134 -6.74D-04 5.89D-05 2.72D-06 5.1 + d= 0,ls=0.0,diis 5 -475.5363132139 -6.74D-04 5.89D-05 2.72D-06 1.6 5.89D-05 2.72D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -475.5363143225 -1.11D-06 9.42D-06 6.31D-08 5.5 + d= 0,ls=0.0,diis 6 -475.5363143230 -1.11D-06 9.42D-06 6.31D-08 1.7 9.42D-06 6.31D-08 - d= 0,ls=0.0,diis 7 -475.5363143481 -2.56D-08 3.06D-07 2.22D-10 5.8 + d= 0,ls=0.0,diis 7 -475.5363143486 -2.56D-08 3.06D-07 2.22D-10 1.7 3.06D-07 2.22D-10 - Total DFT energy = -475.536314348057 - One electron energy = -1143.074544436902 - Coulomb energy = 476.148249684420 - Exchange-Corr. energy = -52.601312655442 - Nuclear repulsion energy = 243.991293059867 + Total DFT energy = -475.536314348562 + One electron energy = -1143.074544433175 + Coulomb energy = 476.148249680315 + Exchange-Corr. energy = -52.601312655569 + Nuclear repulsion energy = 243.991293059868 - Numeric. integr. density = 47.999999416934 - - Total iterative time = 2.6s + Numeric. integr. density = 47.999999417960 + Total iterative time = 0.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- ag 6.0 6.0 @@ -1378,80 +1852,125 @@ File balance: exchanges= 1 moved= 1 time= 0.0 b2u 5.0 5.0 b3g 1.0 1.0 b3u 4.0 4.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u + MO Center= 1.9D-09, 1.4D-09, -3.6D-23, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496330 3 F s 58 0.496330 4 F s + 77 -0.496330 5 F s 96 -0.496330 6 F s + + Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g + MO Center= -1.9D-09, 4.0D-18, 2.4D-32, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496369 3 F s 58 -0.496369 4 F s + 77 0.496369 5 F s 96 -0.496369 6 F s + + Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag + MO Center= 1.4D-10, -1.4D-09, 4.9D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496360 3 F s 58 0.496360 4 F s + 77 0.496360 5 F s 96 0.496360 6 F s + + Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u + MO Center= -1.4D-10, 2.6D-17, -1.3D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496319 3 F s 58 -0.496319 4 F s + 77 -0.496319 5 F s 96 0.496319 6 F s + + Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag + MO Center= 6.1D-21, -5.4D-17, -8.9D-33, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702158 1 C s 20 0.702158 2 C s + 2 0.034561 1 C s 21 0.034561 2 C s + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= -2.1D-20, 7.4D-17, -2.1D-35, r^2= 4.6D-01 + MO Center= 9.6D-21, -1.4D-17, 1.3D-34, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - + 2 0.035281 1 C s 21 -0.035281 2 C s + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= 2.5D-17, -6.6D-17, -6.9D-33, r^2= 2.8D+00 + MO Center= -1.1D-17, 2.0D-16, 3.8D-32, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - + 2 0.132151 1 C s 21 0.132151 2 C s + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= 4.5D-14, 1.4D-15, -2.2D-18, r^2= 2.9D+00 + MO Center= 9.8D-18, 3.6D-17, 1.1D-33, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - + 10 0.122023 1 C s 29 -0.122023 2 C s + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= -6.2D-16, -1.1D-13, 2.8D-17, r^2= 3.0D+00 + MO Center= -1.1D-17, 8.9D-17, 6.4D-33, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - + 3 0.113632 1 C px 22 0.113632 2 C px + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -4.3D-14, 1.0D-13, 3.6D-16, r^2= 3.1D+00 + MO Center= -2.3D-16, -8.1D-16, -1.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - + 39 -0.115983 3 F s 58 0.115983 4 F s + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= 1.5D-15, 9.3D-15, -2.0D-16, r^2= 1.5D+00 + MO Center= -2.2D-17, -7.4D-17, 2.5D-30, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - + 1 -0.141459 1 C s 20 -0.141459 2 C s + 44 -0.120701 3 F s 63 -0.120701 4 F s + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= 1.3D-15, -6.3D-15, -2.6D-17, r^2= 3.5D+00 + MO Center= -3.1D-15, 1.3D-14, 8.2D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - + 44 0.147063 3 F s 63 0.147063 4 F s + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -7.7D-14, -6.2D-15, -1.0D-15, r^2= 3.0D+00 + MO Center= -2.1D-14, -1.4D-14, 1.5D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - + 45 -0.137468 3 F px 64 0.137468 4 F px + 83 0.137468 5 F px 102 -0.137468 6 F px + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 7.3D-14, 3.3D-15, -1.5D-16, r^2= 3.3D+00 + MO Center= 2.4D-14, 7.1D-16, 5.7D-30, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -1459,9 +1978,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= -3.1D-15, 9.9D-16, 2.8D-16, r^2= 3.6D+00 + MO Center= 3.3D-15, -1.1D-16, -2.6D-30, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -1469,9 +1988,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= 4.3D-15, 9.4D-15, 1.2D-15, r^2= 2.7D+00 + MO Center= -4.2D-15, -1.9D-14, -1.4D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -1479,9 +1998,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -5.2D-17, -9.0D-15, 2.8D-17, r^2= 3.3D+00 + MO Center= -5.2D-15, 1.8D-14, 3.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -1489,9 +2008,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= -2.4D-16, 2.6D-16, 2.7D-21, r^2= 3.5D+00 + MO Center= -2.2D-15, 5.9D-16, -1.5D-19, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -1499,27 +2018,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= -3.0D-15, 1.6D-13, 1.9D-15, r^2= 3.5D+00 + MO Center= 4.3D-15, 7.3D-17, 1.3D-19, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - + 51 0.045190 3 F pz 70 -0.045190 4 F pz + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= -1.0D-16, -1.6D-13, 9.7D-16, r^2= 3.5D+00 + MO Center= 5.1D-15, -1.6D-16, 1.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - + 51 0.039234 3 F pz 70 -0.039234 4 F pz + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= 6.7D-16, 8.5D-16, -1.8D-15, r^2= 3.5D+00 + MO Center= -2.9D-15, 1.4D-16, 8.1D-32, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -1527,9 +2048,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 2.5D-15, -3.9D-16, 2.3D-16, r^2= 3.2D+00 + MO Center= 3.9D-18, -2.9D-16, 7.8D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -1537,9 +2058,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= 8.9D-17, -4.7D-15, -1.6D-15, r^2= 3.5D+00 + MO Center= 2.3D-15, -7.6D-17, -4.7D-31, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -1547,9 +2068,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= -1.3D-15, 2.4D-15, -1.6D-15, r^2= 2.0D+00 + MO Center= -1.1D-16, 1.2D-15, -1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -1557,9 +2078,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= -6.2D-16, 9.6D-16, 9.5D-16, r^2= 8.7D+00 + MO Center= 3.4D-16, -1.4D-16, -1.6D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -1567,9 +2088,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 5.8D-17, -1.8D-15, -7.9D-15, r^2= 1.9D+00 + MO Center= 4.3D-18, 1.1D-16, -4.6D-19, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -1577,9 +2098,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -4.1D-17, -4.3D-16, 1.0D-17, r^2= 6.8D+00 + MO Center= -4.4D-16, 2.2D-16, 6.8D-31, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -1587,9 +2108,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= 6.0D-14, 1.3D-14, 6.1D-15, r^2= 1.2D+01 + MO Center= -5.0D-14, 1.1D-13, -3.4D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -1597,33 +2118,39 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= -4.4D-18, -9.3D-16, 6.1D-18, r^2= 9.9D+00 + MO Center= 2.0D-15, 5.9D-16, 2.2D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - + 9 -0.126658 1 C pz 28 -0.126658 2 C pz + 5 -0.118939 1 C pz 24 -0.118939 2 C pz + 51 -0.090162 3 F pz 70 -0.090162 4 F pz + 89 -0.090162 5 F pz 108 -0.090162 6 F pz + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= 1.1D-16, -9.5D-15, 8.2D-17, r^2= 1.4D+01 + MO Center= -4.0D-17, -9.6D-14, -2.0D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - + 4 -0.091627 1 C py 23 0.091627 2 C py + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= -6.3D-14, 1.7D-13, -1.0D-15, r^2= 1.6D+01 + MO Center= 5.2D-14, 2.8D-15, 2.7D-30, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - + 3 0.064593 1 C px 22 -0.064593 2 C px + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= -2.8D-16, -1.7D-13, -1.7D-17, r^2= 7.6D+00 + MO Center= -4.0D-16, -1.4D-16, -2.8D-30, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -1631,27 +2158,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= -1.4D-17, 5.2D-16, -1.3D-17, r^2= 1.3D+01 + MO Center= -5.1D-15, -1.6D-17, -1.6D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - + 5 -0.121778 1 C pz 24 0.121778 2 C pz + 9 -0.118453 1 C pz 28 0.118453 2 C pz + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= 2.5D-15, 3.7D-13, 1.3D-15, r^2= 1.1D+01 + MO Center= -4.7D-14, 3.4D-13, 1.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167676 1 C s 29 -33.167676 2 C s + 10 33.167674 1 C s 29 -33.167674 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= 1.3D-14, 4.3D-11, -3.1D-16, r^2= 5.7D+00 + MO Center= 2.6D-16, -1.2D-14, 1.3D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -1659,9 +2188,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= 6.9D-14, -4.4D-11, 2.1D-17, r^2= 9.4D+00 + MO Center= -1.9D-13, -5.4D-14, 2.1D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -1669,9 +2198,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= 4.4D-14, 4.6D-13, 2.2D-16, r^2= 7.5D+00 + MO Center= 1.3D-15, 5.3D-13, 2.9D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -1679,18 +2208,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= -1.1D-14, -1.4D-14, 1.7D-16, r^2= 7.4D+00 + MO Center= 7.2D-15, 4.4D-16, 4.9D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - + 43 -0.123336 3 F pz 62 0.123336 4 F pz + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -3.6D-14, 5.2D-14, 3.9D-16, r^2= 9.7D+00 + MO Center= -2.0D-16, -1.3D-13, -3.2D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -1698,9 +2228,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= -8.4D-14, 6.7D-15, -1.1D-15, r^2= 9.0D+00 + MO Center= 7.5D-15, -2.1D-14, -6.7D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -1708,18 +2238,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= 8.7D-16, 1.3D-14, 9.9D-16, r^2= 8.7D+00 + MO Center= 1.1D-14, -4.9D-16, -1.8D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - + 43 -0.111621 3 F pz 62 0.111621 4 F pz + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= 1.3D-13, 3.1D-12, 2.1D-14, r^2= 7.3D+00 + MO Center= -1.3D-14, 1.4D-12, 2.5D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -1727,9 +2258,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= 1.1D-14, 6.3D-16, -2.1D-14, r^2= 9.4D+00 + MO Center= -9.0D-15, 2.4D-14, -2.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -1737,9 +2268,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= -1.2D-13, 1.9D-16, 8.6D-16, r^2= 1.0D+01 + MO Center= 6.6D-14, -8.7D-14, 5.1D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -1747,9 +2278,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= -2.7D-15, -3.5D-12, 7.4D-18, r^2= 1.2D+01 + MO Center= -5.8D-14, -2.2D-12, 1.9D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -1757,9 +2288,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= -4.2D-14, 3.4D-15, 9.5D-18, r^2= 1.1D+01 + MO Center= -1.3D-14, 1.2D-13, 1.7D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -1767,9 +2298,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= -1.8D-14, -4.0D-14, 2.8D-16, r^2= 1.1D+01 + MO Center= -5.6D-15, 2.4D-13, 1.3D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -1777,9 +2308,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= 5.6D-16, 6.4D-16, 1.3D-17, r^2= 1.1D+01 + MO Center= -5.0D-15, -2.1D-14, -3.8D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -1787,9 +2318,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= 3.7D-14, -5.1D-14, 2.6D-17, r^2= 8.6D+00 + MO Center= -4.4D-14, 2.0D-13, -3.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -1797,9 +2328,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= 4.7D-14, -2.4D-13, -8.1D-19, r^2= 1.0D+01 + MO Center= -2.0D-14, 5.3D-15, 7.6D-20, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -1807,9 +2338,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= 2.2D-14, 1.7D-13, -2.2D-17, r^2= 7.8D+00 + MO Center= -4.5D-13, -1.7D-13, 3.2D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -1817,9 +2348,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= -7.3D-15, 1.2D-13, 2.6D-17, r^2= 4.9D+00 + MO Center= 1.2D-13, -8.8D-14, -1.9D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -1827,109 +2358,745 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= -4.7D-14, 6.3D-14, -1.3D-17, r^2= 5.0D+00 + MO Center= 9.1D-14, 7.3D-14, 6.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319975 1 C s 29 -26.319975 2 C s - 12 -6.872688 1 C py 31 -6.872688 2 C py + 10 26.319973 1 C s 29 -26.319973 2 C s + 12 -6.872687 1 C py 31 -6.872687 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= -5.4D-14, 7.1D-13, -3.3D-18, r^2= 6.0D+00 + MO Center= 5.6D-13, 2.8D-13, 1.0D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026489 1 C s 29 -33.026489 2 C s - 12 -8.249361 1 C py 31 -8.249361 2 C py + 10 33.026493 1 C s 29 -33.026493 2 C s + 12 -8.249362 1 C py 31 -8.249362 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= 1.9D-16, 6.1D-16, 3.2D-16, r^2= 3.2D+00 + MO Center= -4.0D-17, -2.2D-16, -1.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - - + 13 -0.118895 1 C pz 32 -0.118895 2 C pz + + Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag + MO Center= -2.6D-15, 7.1D-15, -4.1D-18, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.914501 1 C py 27 -1.914501 2 C py + 6 0.895601 1 C s 25 0.895601 2 C s + 12 0.526972 1 C py 31 -0.526972 2 C py + 4 -0.510993 1 C py 23 0.510993 2 C py + 44 -0.490495 3 F s 63 -0.490495 4 F s + + Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g + MO Center= -5.8D-16, -1.2D-15, -9.2D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.137015 1 C pz 28 -2.137015 2 C pz + 5 -0.747745 1 C pz 24 0.747745 2 C pz + 51 -0.562559 3 F pz 70 -0.562559 4 F pz + 89 0.562559 5 F pz 108 0.562559 6 F pz + 13 0.443703 1 C pz 32 -0.443703 2 C pz + + Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u + MO Center= -6.7D-15, 2.1D-14, -5.3D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.459345 1 C px 26 2.459345 2 C px + 48 -2.470094 3 F s 67 2.470094 4 F s + 86 2.470094 5 F s 105 -2.470094 6 F s + 49 0.910136 3 F px 68 0.910136 4 F px + 87 0.910136 5 F px 106 0.910136 6 F px + + Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u + MO Center= 2.3D-14, -3.0D-14, 3.0D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.496617 1 C py 27 6.496617 2 C py + 10 4.357084 1 C s 29 -4.357084 2 C s + 6 -3.149799 1 C s 25 3.149799 2 C s + 48 -2.430620 3 F s 67 -2.430620 4 F s + 86 2.430620 5 F s 105 2.430620 6 F s + + Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag + MO Center= 1.7D-15, -3.6D-14, 6.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.767470 1 C s 25 4.767470 2 C s + 8 1.512049 1 C py 27 -1.512049 2 C py + 2 -1.430049 1 C s 21 -1.430049 2 C s + 48 -1.386586 3 F s 67 -1.386586 4 F s + 86 -1.386586 5 F s 105 -1.386586 6 F s + + Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g + MO Center= 2.3D-14, -2.8D-15, -6.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.987198 1 C px 26 -7.987198 2 C px + 48 -4.905042 3 F s 67 4.905042 4 F s + 86 -4.905042 5 F s 105 4.905042 6 F s + 49 1.628133 3 F px 68 1.628133 4 F px + 87 -1.628133 5 F px 106 -1.628133 6 F px + + Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u + MO Center= -1.1D-14, 8.0D-15, 3.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.918006 1 C s 25 -8.918006 2 C s + 10 4.621941 1 C s 29 -4.621941 2 C s + 8 -1.957841 1 C py 27 -1.957841 2 C py + 2 -1.700665 1 C s 21 1.700665 2 C s + 48 -1.512649 3 F s 67 -1.512649 4 F s + + Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u + MO Center= 6.7D-17, -1.4D-16, -3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829625 1 C dyz 37 -0.829625 2 C dyz + 54 -0.308222 3 F dxz 73 0.308222 4 F dxz + 92 0.308222 5 F dxz 111 -0.308222 6 F dxz + 47 0.190021 3 F pz 66 0.190021 4 F pz + 85 0.190021 5 F pz 104 0.190021 6 F pz + + Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g + MO Center= 1.1D-16, 4.4D-17, 1.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.740199 1 C dxz 35 0.740199 2 C dxz + 47 0.270346 3 F pz 66 -0.270346 4 F pz + 85 -0.270346 5 F pz 104 0.270346 6 F pz + 56 -0.259898 3 F dyz 75 0.259898 4 F dyz + 94 -0.259898 5 F dyz 113 0.259898 6 F dyz + + Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au + MO Center= 2.1D-16, -2.2D-17, 5.7D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.536892 1 C dxz 35 -0.536892 2 C dxz + 47 0.434662 3 F pz 66 -0.434662 4 F pz + 85 0.434662 5 F pz 104 -0.434662 6 F pz + 43 -0.346274 3 F pz 62 0.346274 4 F pz + 81 -0.346274 5 F pz 100 0.346274 6 F pz + + Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag + MO Center= 2.7D-16, -2.7D-15, 4.5D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.862497 3 F px 64 -0.862497 4 F px + 83 -0.862497 5 F px 102 0.862497 6 F px + 8 0.817041 1 C py 27 -0.817041 2 C py + 6 0.415069 1 C s 25 0.415069 2 C s + 41 -0.401274 3 F px 60 0.401274 4 F px + + Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g + MO Center= -1.7D-15, 4.4D-15, 2.2D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.671998 3 F pz 66 -0.671998 4 F pz + 85 -0.671998 5 F pz 104 0.671998 6 F pz + 43 -0.401399 3 F pz 62 0.401399 4 F pz + 81 0.401399 5 F pz 100 -0.401399 6 F pz + 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz + + Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g + MO Center= -1.2D-14, -1.9D-16, -4.8D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.407682 1 C px 26 -1.407682 2 C px + 48 -0.942180 3 F s 67 0.942180 4 F s + 86 -0.942180 5 F s 105 0.942180 6 F s + 46 0.784594 3 F py 65 -0.784594 4 F py + 84 -0.784594 5 F py 103 0.784594 6 F py + + Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u + MO Center= 1.8D-15, -2.2D-16, 2.4D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.768030 3 F pz 66 0.768030 4 F pz + 85 0.768030 5 F pz 104 0.768030 6 F pz + 51 -0.521106 3 F pz 70 -0.521106 4 F pz + 89 -0.521106 5 F pz 108 -0.521106 6 F pz + 43 -0.434026 3 F pz 62 -0.434026 4 F pz + + Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u + MO Center= -2.6D-14, -2.5D-14, 1.0D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.023214 1 C s 29 -8.023214 2 C s + 12 -2.563564 1 C py 31 -2.563564 2 C py + 46 -0.773124 3 F py 65 -0.773124 4 F py + 84 -0.773124 5 F py 103 -0.773124 6 F py + 50 0.610911 3 F py 69 0.610911 4 F py + + Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g + MO Center= 2.8D-16, -7.0D-16, -9.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170651 1 C pz 32 -1.170651 2 C pz + 47 0.828109 3 F pz 66 0.828109 4 F pz + 85 -0.828109 5 F pz 104 -0.828109 6 F pz + 51 -0.638111 3 F pz 70 -0.638111 4 F pz + 89 0.638111 5 F pz 108 0.638111 6 F pz + + Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u + MO Center= 3.4D-16, -3.4D-16, -3.1D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.583150 3 F px 68 -0.583150 4 F px + 87 -0.583150 5 F px 106 -0.583150 6 F px + 45 0.560511 3 F px 64 0.560511 4 F px + 83 0.560511 5 F px 102 0.560511 6 F px + 46 -0.500083 3 F py 65 0.500083 4 F py + + Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au + MO Center= -1.2D-16, -4.7D-15, -2.9D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.616257 3 F pz 66 -0.616257 4 F pz + 85 0.616257 5 F pz 104 -0.616257 6 F pz + 16 -0.459285 1 C dxz 35 0.459285 2 C dxz + 51 -0.437277 3 F pz 70 0.437277 4 F pz + 89 -0.437277 5 F pz 108 0.437277 6 F pz + + Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag + MO Center= -4.2D-16, 6.9D-14, -2.3D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.742743 1 C py 12 -0.744204 1 C py + 27 -0.742743 2 C py 31 0.744204 2 C py + 46 -0.709523 3 F py 65 -0.709523 4 F py + 84 0.709523 5 F py 103 0.709523 6 F py + 6 0.575996 1 C s 25 0.575996 2 C s + + Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u + MO Center= 3.7D-14, -2.7D-14, 1.9D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.423517 3 F s 67 -1.423517 4 F s + 86 -1.423517 5 F s 105 1.423517 6 F s + 7 -1.010724 1 C px 26 -1.010724 2 C px + 46 -0.679074 3 F py 65 0.679074 4 F py + 84 -0.679074 5 F py 103 0.679074 6 F py + + Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag + MO Center= -1.2D-14, -5.6D-14, -9.6D-18, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.812904 1 C py 31 -0.812904 2 C py + 8 0.695012 1 C py 27 -0.695012 2 C py + 46 0.509240 3 F py 50 -0.507775 3 F py + 65 0.509240 4 F py 69 -0.507775 4 F py + 84 -0.509240 5 F py 88 0.507775 5 F py + + Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g + MO Center= 5.1D-14, 2.8D-14, 3.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.608579 1 C px 26 -2.608579 2 C px + 48 -2.060187 3 F s 67 2.060187 4 F s + 86 -2.060187 5 F s 105 2.060187 6 F s + 11 1.836403 1 C px 30 -1.836403 2 C px + 45 0.920892 3 F px 64 0.920892 4 F px + + Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u + MO Center= 2.0D-14, 3.8D-13, 1.5D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.916222 1 C s 29 -15.916222 2 C s + 12 -3.904077 1 C py 31 -3.904077 2 C py + 48 -2.421163 3 F s 67 -2.421163 4 F s + 86 2.421163 5 F s 105 2.421163 6 F s + 8 2.376982 1 C py 27 2.376982 2 C py + + Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g + MO Center= -1.9D-15, -1.4D-15, -1.6D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.542282 1 C dyz 37 0.542282 2 C dyz + 56 0.536928 3 F dyz 75 0.536928 4 F dyz + 94 0.536928 5 F dyz 113 0.536928 6 F dyz + 54 -0.529196 3 F dxz 73 0.529196 4 F dxz + 92 -0.529196 5 F dxz 111 0.529196 6 F dxz + + Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag + MO Center= -3.1D-14, -3.5D-13, 1.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604416 1 C s 25 2.604416 2 C s + 48 -1.561277 3 F s 67 -1.561277 4 F s + 86 -1.561277 5 F s 105 -1.561277 6 F s + 44 0.949992 3 F s 63 0.949992 4 F s + 82 0.949992 5 F s 101 0.949992 6 F s + + Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g + MO Center= -1.6D-14, -7.9D-14, 2.3D-17, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047591 1 C px 30 -1.047591 2 C px + 44 0.854901 3 F s 63 -0.854901 4 F s + 82 0.854901 5 F s 101 -0.854901 6 F s + 48 -0.506566 3 F s 67 0.506566 4 F s + 86 -0.506566 5 F s 105 0.506566 6 F s + + Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u + MO Center= -4.7D-15, 8.7D-14, -4.2D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.486683 3 F s 67 -1.486683 4 F s + 86 -1.486683 5 F s 105 1.486683 6 F s + 7 -1.009640 1 C px 26 -1.009640 2 C px + 44 -0.724400 3 F s 63 0.724400 4 F s + 82 0.724400 5 F s 101 -0.724400 6 F s + + Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u + MO Center= -3.7D-14, 3.3D-15, 2.3D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.822450 3 F dyz 75 0.822450 4 F dyz + 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz + 54 -0.259713 3 F dxz 73 0.259713 4 F dxz + 92 0.259713 5 F dxz 111 -0.259713 6 F dxz + 18 -0.159754 1 C dyz 37 0.159754 2 C dyz + + Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au + MO Center= 1.5D-15, 4.0D-16, -1.1D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.633076 3 F dxz 73 0.633076 4 F dxz + 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz + 56 -0.595114 3 F dyz 75 0.595114 4 F dyz + 94 0.595114 5 F dyz 113 -0.595114 6 F dyz + 51 -0.029070 3 F pz 70 0.029070 4 F pz + + Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g + MO Center= 3.7D-14, 2.9D-18, 3.0D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.652747 3 F dxz 73 0.652747 4 F dxz + 92 0.652747 5 F dxz 111 0.652747 6 F dxz + 56 -0.573656 3 F dyz 75 0.573656 4 F dyz + 94 -0.573656 5 F dyz 113 0.573656 6 F dyz + 51 -0.094283 3 F pz 70 0.094283 4 F pz + + Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u + MO Center= -5.8D-15, 3.8D-15, 1.1D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250684 1 C s 29 -3.250684 2 C s + 6 2.004562 1 C s 25 -2.004562 2 C s + 48 -1.141131 3 F s 67 -1.141131 4 F s + 86 1.141131 5 F s 105 1.141131 6 F s + 44 0.813473 3 F s 63 0.813473 4 F s + + Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u + MO Center= -2.0D-14, -5.7D-15, -4.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.315412 3 F s 63 -1.315412 4 F s + 82 -1.315412 5 F s 101 1.315412 6 F s + 15 -0.905433 1 C dxy 34 0.905433 2 C dxy + 7 -0.657647 1 C px 26 -0.657647 2 C px + 40 -0.417501 3 F s 59 0.417501 4 F s + + Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g + MO Center= 1.6D-14, 9.1D-15, -4.5D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.868416 3 F s 67 -0.868416 4 F s + 86 0.868416 5 F s 105 -0.868416 6 F s + 7 -0.671124 1 C px 26 0.671124 2 C px + 53 0.614777 3 F dxy 72 0.614777 4 F dxy + 91 0.614777 5 F dxy 110 0.614777 6 F dxy + + Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g + MO Center= 6.4D-16, -1.2D-15, 3.6D-18, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741964 1 C pz 28 -0.741964 2 C pz + 56 0.704547 3 F dyz 75 0.704547 4 F dyz + 94 0.704547 5 F dyz 113 0.704547 6 F dyz + 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz + 54 0.447765 3 F dxz 73 -0.447765 4 F dxz + + Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u + MO Center= 4.1D-17, 2.2D-15, -9.8D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.099846 3 F s 63 -1.099846 4 F s + 82 -1.099846 5 F s 101 1.099846 6 F s + 48 -0.953447 3 F s 67 0.953447 4 F s + 86 0.953447 5 F s 105 -0.953447 6 F s + 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy + + Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u + MO Center= 1.6D-14, -2.4D-15, -1.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.894057 1 C s 29 -8.894057 2 C s + 8 3.511903 1 C py 27 3.511903 2 C py + 6 -3.265921 1 C s 25 3.265921 2 C s + 12 -2.033963 1 C py 31 -2.033963 2 C py + 48 -1.649043 3 F s 67 -1.649043 4 F s + + Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag + MO Center= 1.8D-14, -1.8D-14, -6.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.960409 3 F s 63 1.960409 4 F s + 82 1.960409 5 F s 101 1.960409 6 F s + 8 -1.169034 1 C py 27 1.169034 2 C py + 6 -0.797932 1 C s 25 -0.797932 2 C s + 40 -0.783388 3 F s 59 -0.783388 4 F s + + Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag + MO Center= 2.3D-15, -3.4D-15, 1.6D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.336388 3 F s 63 -1.336388 4 F s + 82 -1.336388 5 F s 101 -1.336388 6 F s + 6 1.266602 1 C s 25 1.266602 2 C s + 2 -0.605366 1 C s 21 -0.605366 2 C s + 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz + + Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u + MO Center= -5.4D-15, -1.8D-14, 1.6D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.306815 1 C s 29 -9.306815 2 C s + 8 -3.445190 1 C py 27 -3.445190 2 C py + 12 -2.218729 1 C py 31 -2.218729 2 C py + 44 2.125213 3 F s 63 2.125213 4 F s + 82 -2.125213 5 F s 101 -2.125213 6 F s + + Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u + MO Center= -1.2D-15, -1.5D-14, 9.3D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.169453 3 F s 63 -1.169453 4 F s + 82 -1.169453 5 F s 101 1.169453 6 F s + 7 -0.765072 1 C px 26 -0.765072 2 C px + 40 -0.539109 3 F s 59 0.539109 4 F s + 78 0.539109 5 F s 97 -0.539109 6 F s + + Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u + MO Center= 1.6D-16, -3.5D-16, -2.3D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.805538 3 F dxz 73 -0.805538 4 F dxz + 92 -0.805538 5 F dxz 111 0.805538 6 F dxz + 18 0.771491 1 C dyz 37 -0.771491 2 C dyz + 56 0.344091 3 F dyz 75 0.344091 4 F dyz + 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz + + Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g + MO Center= -6.1D-15, 3.4D-14, 2.5D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.589873 1 C px 26 -3.589873 2 C px + 44 -2.132760 3 F s 63 2.132760 4 F s + 82 -2.132760 5 F s 101 2.132760 6 F s + 40 0.630979 3 F s 59 -0.630979 4 F s + 78 0.630979 5 F s 97 -0.630979 6 F s + + Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g + MO Center= -4.0D-16, 8.7D-17, -1.1D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070075 1 C dxz 35 1.070075 2 C dxz + 54 0.587725 3 F dxz 56 0.588100 3 F dyz + 73 0.587725 4 F dxz 75 -0.588100 4 F dyz + 92 0.587725 5 F dxz 94 0.588100 5 F dyz + 111 0.587725 6 F dxz 113 -0.588100 6 F dyz + + Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u + MO Center= -2.2D-15, -6.2D-16, -2.8D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.320974 1 C s 25 -6.320974 2 C s + 8 -4.036536 1 C py 27 -4.036536 2 C py + 10 1.964122 1 C s 29 -1.964122 2 C s + 19 -0.749402 1 C dzz 38 0.749402 2 C dzz + 12 -0.634196 1 C py 31 -0.634196 2 C py + + Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au + MO Center= 7.6D-12, 6.6D-17, -2.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.316727 1 C dxz 35 -1.316727 2 C dxz + 54 0.562858 3 F dxz 73 0.562858 4 F dxz + 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz + 56 0.533473 3 F dyz 75 -0.533473 4 F dyz + 94 -0.533473 5 F dyz 113 0.533473 6 F dyz + + Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g + MO Center= -7.6D-12, 4.2D-16, -7.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.484967 1 C dyz 37 1.484967 2 C dyz + 54 0.650974 3 F dxz 73 -0.650974 4 F dxz + 92 0.650974 5 F dxz 111 -0.650974 6 F dxz + 47 -0.229166 3 F pz 66 -0.229166 4 F pz + 85 0.229166 5 F pz 104 0.229166 6 F pz + + Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag + MO Center= 2.3D-15, -2.2D-15, 8.1D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.643204 1 C s 25 1.643204 2 C s + 8 0.885829 1 C py 27 -0.885829 2 C py + 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx + 44 -0.563538 3 F s 63 -0.563538 4 F s + 82 -0.563538 5 F s 101 -0.563538 6 F s + + Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g + MO Center= -8.8D-15, -3.3D-17, 1.3D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.009207 1 C px 26 -4.009207 2 C px + 44 -1.633487 3 F s 63 1.633487 4 F s + 82 -1.633487 5 F s 101 1.633487 6 F s + 48 -1.503234 3 F s 67 1.503234 4 F s + 86 -1.503234 5 F s 105 1.503234 6 F s + + Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag + MO Center= -3.6D-15, -7.5D-15, -4.5D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.172297 1 C s 25 2.172297 2 C s + 44 -1.706422 3 F s 63 -1.706422 4 F s + 82 -1.706422 5 F s 101 -1.706422 6 F s + 8 1.066911 1 C py 27 -1.066911 2 C py + 45 0.941736 3 F px 64 -0.941736 4 F px + + Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u + MO Center= 8.7D-16, -1.9D-14, -4.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.391240 1 C px 26 1.391240 2 C px + 15 1.256333 1 C dxy 34 -1.256333 2 C dxy + 44 -1.194524 3 F s 63 1.194524 4 F s + 82 1.194524 5 F s 101 -1.194524 6 F s + 3 0.934276 1 C px 22 0.934276 2 C px + + Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u + MO Center= -4.6D-15, 9.0D-16, 4.0D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.903077 1 C py 27 -1.903077 2 C py + 6 1.863401 1 C s 25 -1.863401 2 C s + 17 -0.962101 1 C dyy 36 0.962101 2 C dyy + 14 0.900459 1 C dxx 33 -0.900459 2 C dxx + 10 -0.703998 1 C s 29 0.703998 2 C s + + Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u + MO Center= 1.1D-15, -1.1D-14, 3.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.163220 1 C s 25 -3.163220 2 C s + 8 1.634107 1 C py 27 1.634107 2 C py + 44 -1.588337 3 F s 63 -1.588337 4 F s + 82 1.588337 5 F s 101 1.588337 6 F s + 48 -1.123010 3 F s 67 -1.123010 4 F s + + Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g + MO Center= -6.6D-15, -5.8D-15, 2.0D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.276567 1 C px 26 -3.276567 2 C px + 15 2.119559 1 C dxy 34 2.119559 2 C dxy + 48 -1.574773 3 F s 67 1.574773 4 F s + 86 -1.574773 5 F s 105 1.574773 6 F s + 44 -1.246551 3 F s 63 1.246551 4 F s + + Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag + MO Center= -2.9D-16, -1.7D-16, -2.5D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.853554 1 C s 21 1.853554 2 C s + 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx + 6 1.391714 1 C s 25 1.391714 2 C s + 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy + 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u + MO Center= -4.2D-16, 1.5D-15, 4.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.168827 1 C s 29 -3.168827 2 C s + 6 -1.802547 1 C s 17 1.800772 1 C dyy + 25 1.802547 2 C s 36 -1.800772 2 C dyy + 44 1.642459 3 F s 63 1.642459 4 F s + 82 -1.642459 5 F s 101 -1.642459 6 F s + + Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag + MO Center= -2.2D-16, -1.4D-15, -5.8D-18, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.445010 3 F s 63 6.445010 4 F s + 82 6.445010 5 F s 101 6.445010 6 F s + 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz + 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz + 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy + + Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u + MO Center= -5.6D-17, -1.0D-14, 1.7D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.789593 3 F s 63 -6.789593 4 F s + 82 -6.789593 5 F s 101 6.789593 6 F s + 57 -1.932786 3 F dzz 76 1.932786 4 F dzz + 95 1.932786 5 F dzz 114 -1.932786 6 F dzz + 40 -1.855245 3 F s 59 1.855245 4 F s + + Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u + MO Center= -7.2D-14, -2.0D-14, 7.6D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.083737 1 C s 29 -15.083737 2 C s + 44 7.045301 3 F s 63 7.045301 4 F s + 82 -7.045301 5 F s 101 -7.045301 6 F s + 12 -3.435220 1 C py 31 -3.435220 2 C py + 8 -2.701900 1 C py 27 -2.701900 2 C py + + Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g + MO Center= 7.2D-14, -3.8D-14, 2.9D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 9.672065 3 F s 63 -9.672065 4 F s + 82 9.672065 5 F s 101 -9.672065 6 F s + 7 -6.193049 1 C px 26 6.193049 2 C px + 40 -2.539473 3 F s 59 2.539473 4 F s + 78 -2.539473 5 F s 97 2.539473 6 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b2u + MO Center= 1.0D-09, 2.4D-10, -3.8D-23, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496330 3 F s 58 0.496330 4 F s + 77 -0.496330 5 F s 96 -0.496330 6 F s + + Vector 2 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b1g + MO Center= -1.0D-09, 3.1D-09, -1.1D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496369 3 F s 58 -0.496369 4 F s + 77 0.496369 5 F s 96 -0.496369 6 F s + + Vector 3 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=ag + MO Center= 7.7D-17, -2.4D-10, -3.7D-27, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496360 3 F s 58 0.496360 4 F s + 77 0.496360 5 F s 96 0.496360 6 F s + + Vector 4 Occ=1.000000D+00 E=-2.478352D+01 Symmetry=b3u + MO Center= 4.0D-16, -3.1D-09, -1.8D-28, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.496319 3 F s 58 -0.496319 4 F s + 77 -0.496319 5 F s 96 0.496319 6 F s + + Vector 5 Occ=1.000000D+00 E=-1.039286D+01 Symmetry=ag + MO Center= 4.6D-21, 1.1D-16, 2.2D-34, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702158 1 C s 20 0.702158 2 C s + 2 0.034561 1 C s 21 0.034561 2 C s + Vector 6 Occ=1.000000D+00 E=-1.039192D+01 Symmetry=b2u - MO Center= -4.2D-20, 3.5D-12, -2.3D-30, r^2= 4.6D-01 + MO Center= -4.7D-18, -5.2D-17, -9.4D-24, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702484 1 C s 20 -0.702484 2 C s - + 2 0.035281 1 C s 21 -0.035281 2 C s + Vector 7 Occ=1.000000D+00 E=-1.331675D+00 Symmetry=ag - MO Center= 1.1D-14, -1.2D-13, -1.4D-15, r^2= 2.8D+00 + MO Center= -4.1D-18, -3.0D-16, -2.9D-33, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.237303 3 F s 59 0.237303 4 F s 78 0.237303 5 F s 97 0.237303 6 F s 44 0.207938 3 F s 63 0.207938 4 F s 82 0.207938 5 F s 101 0.207938 6 F s - + 2 0.132151 1 C s 21 0.132151 2 C s + Vector 8 Occ=1.000000D+00 E=-1.317635D+00 Symmetry=b2u - MO Center= -6.9D-18, 1.2D-13, 2.6D-29, r^2= 2.9D+00 + MO Center= 6.6D-14, 3.7D-16, 1.5D-18, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.244429 3 F s 59 0.244429 4 F s 78 -0.244429 5 F s 97 -0.244429 6 F s 44 0.217099 3 F s 63 0.217099 4 F s 82 -0.217099 5 F s 101 -0.217099 6 F s - + 10 0.122023 1 C s 29 -0.122023 2 C s + Vector 9 Occ=1.000000D+00 E=-1.275225D+00 Symmetry=b3u - MO Center= -1.4D-14, 2.3D-13, 3.5D-17, r^2= 3.0D+00 + MO Center= 1.2D-15, -6.9D-13, 2.9D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.259119 3 F s 59 -0.259119 4 F s 78 -0.259119 5 F s 97 0.259119 6 F s 44 0.225053 3 F s 63 -0.225053 4 F s 82 -0.225053 5 F s 101 0.225053 6 F s - + 3 0.113632 1 C px 22 0.113632 2 C px + Vector 10 Occ=1.000000D+00 E=-1.264678D+00 Symmetry=b1g - MO Center= -3.8D-15, -2.3D-13, 2.8D-16, r^2= 3.1D+00 + MO Center= -6.6D-14, 7.0D-13, 1.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.262274 3 F s 63 -0.262274 4 F s 82 0.262274 5 F s 101 -0.262274 6 F s 40 0.258245 3 F s 59 -0.258245 4 F s 78 0.258245 5 F s 97 -0.258245 6 F s - + 39 -0.115983 3 F s 58 0.115983 4 F s + Vector 11 Occ=1.000000D+00 E=-8.282718D-01 Symmetry=ag - MO Center= -3.3D-15, -3.1D-15, 1.9D-15, r^2= 1.5D+00 + MO Center= -1.4D-15, 2.2D-15, -2.1D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.294966 1 C s 21 0.294966 2 C s 4 -0.209453 1 C py 6 0.209545 1 C s 23 0.209453 2 C py 25 0.209545 2 C s - + 1 -0.141459 1 C s 20 -0.141459 2 C s + 44 -0.120701 3 F s 63 -0.120701 4 F s + Vector 12 Occ=1.000000D+00 E=-6.835370D-01 Symmetry=b2u - MO Center= -3.6D-17, -1.2D-14, 6.6D-18, r^2= 3.5D+00 + MO Center= -1.1D-16, -1.4D-15, 1.3D-32, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.233582 3 F px 60 -0.233582 4 F px 79 0.233582 5 F px 98 -0.233582 6 F px 2 -0.195625 1 C s 21 0.195625 2 C s 6 -0.172901 1 C s 25 0.172901 2 C s - + 44 0.147063 3 F s 63 0.147063 4 F s + Vector 13 Occ=1.000000D+00 E=-6.397683D-01 Symmetry=ag - MO Center= -7.3D-14, 1.5D-14, 1.7D-15, r^2= 3.0D+00 + MO Center= -4.4D-16, -2.6D-17, 1.0D-31, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.287869 1 C py 23 -0.287869 2 C py 41 -0.257606 3 F px 60 0.257606 4 F px 79 0.257606 5 F px 98 -0.257606 6 F px - + 45 -0.137468 3 F px 64 0.137468 4 F px + 83 0.137468 5 F px 102 -0.137468 6 F px + Vector 14 Occ=1.000000D+00 E=-6.324068D-01 Symmetry=b3u - MO Center= 8.0D-14, -2.2D-16, 3.5D-30, r^2= 3.3D+00 + MO Center= 1.4D-15, -3.0D-14, -2.6D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.258742 1 C px 22 0.258742 2 C px @@ -1937,9 +3104,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 80 -0.212267 5 F py 99 0.212267 6 F py 41 -0.169305 3 F px 60 -0.169305 4 F px 79 -0.169305 5 F px 98 -0.169305 6 F px - + Vector 15 Occ=1.000000D+00 E=-5.891035D-01 Symmetry=b1g - MO Center= 3.6D-15, -1.3D-17, -4.5D-31, r^2= 3.6D+00 + MO Center= 1.7D-16, 2.9D-14, 3.9D-30, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.229598 1 C px 22 -0.229598 2 C px @@ -1947,9 +3114,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 79 0.216465 5 F px 98 0.216465 6 F px 42 -0.210591 3 F py 61 0.210591 4 F py 80 0.210591 5 F py 99 -0.210591 6 F py - + Vector 16 Occ=1.000000D+00 E=-5.768463D-01 Symmetry=b1u - MO Center= -4.3D-17, -3.6D-14, -3.3D-16, r^2= 2.7D+00 + MO Center= -7.8D-18, -1.6D-16, 6.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.258930 3 F pz 62 0.258930 4 F pz @@ -1957,9 +3124,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 5 0.246531 1 C pz 24 0.246531 2 C pz 47 0.156140 3 F pz 66 0.156140 4 F pz 85 0.156140 5 F pz 104 0.156140 6 F pz - + Vector 17 Occ=1.000000D+00 E=-5.336600D-01 Symmetry=b3g - MO Center= -5.6D-15, 3.7D-14, 2.2D-16, r^2= 3.3D+00 + MO Center= -1.4D-14, -2.9D-15, -7.3D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.307161 3 F pz 62 0.307161 4 F pz @@ -1967,9 +3134,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 47 0.188905 3 F pz 66 0.188905 4 F pz 85 -0.188905 5 F pz 104 -0.188905 6 F pz 5 0.153477 1 C pz 24 -0.153477 2 C pz - + Vector 18 Occ=1.000000D+00 E=-5.069766D-01 Symmetry=b2u - MO Center= 3.4D-15, -7.0D-15, 1.3D-18, r^2= 3.5D+00 + MO Center= 1.1D-15, 5.9D-15, 4.1D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.305678 3 F py 61 0.305678 4 F py @@ -1977,27 +3144,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 10 -0.276415 1 C s 29 0.276415 2 C s 46 0.188128 3 F py 65 0.188128 4 F py 84 0.188128 5 F py 103 0.188128 6 F py - + Vector 19 Occ=1.000000D+00 E=-4.848498D-01 Symmetry=b2g - MO Center= -2.0D-15, -2.9D-14, -1.8D-15, r^2= 3.5D+00 + MO Center= -7.4D-15, 1.3D-13, 6.6D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.337915 3 F pz 62 -0.337915 4 F pz 81 -0.337915 5 F pz 100 0.337915 6 F pz 47 0.213131 3 F pz 66 -0.213131 4 F pz 85 -0.213131 5 F pz 104 0.213131 6 F pz - + 51 0.045190 3 F pz 70 -0.045190 4 F pz + Vector 20 Occ=1.000000D+00 E=-4.787209D-01 Symmetry=au - MO Center= 5.2D-15, 2.9D-14, 2.5D-16, r^2= 3.5D+00 + MO Center= 1.4D-14, -1.3D-13, -1.4D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.341742 3 F pz 62 -0.341742 4 F pz 81 0.341742 5 F pz 100 -0.341742 6 F pz 47 0.216975 3 F pz 66 -0.216975 4 F pz 85 0.216975 5 F pz 104 -0.216975 6 F pz - + 51 0.039234 3 F pz 70 -0.039234 4 F pz + Vector 21 Occ=1.000000D+00 E=-4.751398D-01 Symmetry=b3u - MO Center= -1.4D-13, 2.9D-13, 1.7D-15, r^2= 3.5D+00 + MO Center= -1.9D-14, -6.1D-14, -1.1D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.275693 3 F px 60 0.275693 4 F px @@ -2005,9 +3174,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 42 -0.202148 3 F py 61 0.202148 4 F py 80 -0.202148 5 F py 99 0.202148 6 F py 45 0.171886 3 F px 64 0.171886 4 F px - + Vector 22 Occ=1.000000D+00 E=-4.707610D-01 Symmetry=ag - MO Center= 1.4D-13, 9.2D-15, -1.3D-15, r^2= 3.2D+00 + MO Center= 1.9D-14, -5.4D-15, -1.6D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.314286 3 F py 61 0.314286 4 F py @@ -2015,9 +3184,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 46 0.198128 3 F py 65 0.198128 4 F py 84 -0.198128 5 F py 103 -0.198128 6 F py 4 -0.191350 1 C py 23 0.191350 2 C py - + Vector 23 Occ=1.000000D+00 E=-4.553534D-01 Symmetry=b1g - MO Center= -3.3D-15, -2.9D-13, -5.5D-16, r^2= 3.5D+00 + MO Center= -1.7D-15, 6.1D-14, 8.1D-18, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -0.250644 3 F py 61 0.250644 4 F py @@ -2025,9 +3194,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 41 0.249030 3 F px 60 0.249030 4 F px 79 -0.249030 5 F px 98 -0.249030 6 F px 46 -0.160549 3 F py 65 0.160549 4 F py - + Vector 24 Occ=1.000000D+00 E=-2.786853D-01 Symmetry=b1u - MO Center= 2.1D-15, -9.4D-16, -7.4D-16, r^2= 2.0D+00 + MO Center= 7.3D-15, 8.7D-16, -4.2D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.401340 1 C pz 24 0.401340 2 C pz @@ -2035,9 +3204,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 43 -0.228263 3 F pz 62 -0.228263 4 F pz 81 -0.228263 5 F pz 100 -0.228263 6 F pz 47 -0.163112 3 F pz 66 -0.163112 4 F pz - + Vector 25 Occ=0.000000D+00 E=-7.393217D-03 Symmetry=ag - MO Center= 4.3D-14, 5.9D-13, 3.1D-15, r^2= 8.7D+00 + MO Center= -6.1D-16, -3.4D-16, -9.8D-17, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.073087 1 C s 29 1.073087 2 C s @@ -2045,9 +3214,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -0.456055 5 F s 105 -0.456055 6 F s 6 0.305867 1 C s 25 0.305867 2 C s 12 0.282968 1 C py 31 -0.282968 2 C py - + Vector 26 Occ=0.000000D+00 E= 8.303258D-03 Symmetry=b3g - MO Center= 2.9D-16, 1.9D-15, -8.3D-15, r^2= 1.9D+00 + MO Center= 3.7D-17, 2.1D-15, 5.4D-20, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.542619 1 C pz 28 -0.542619 2 C pz @@ -2055,9 +3224,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 0.338041 1 C pz 32 -0.338041 2 C pz 43 -0.179960 3 F pz 62 -0.179960 4 F pz 81 0.179960 5 F pz 100 0.179960 6 F pz - + Vector 27 Occ=0.000000D+00 E= 1.705014D-02 Symmetry=b3u - MO Center= -4.5D-14, -1.7D-14, -2.5D-17, r^2= 6.8D+00 + MO Center= -2.9D-16, 2.2D-16, 3.9D-17, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.557778 1 C px 30 0.557778 2 C px @@ -2065,9 +3234,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.405138 3 F s 67 0.405138 4 F s 86 0.405138 5 F s 105 -0.405138 6 F s 3 0.272298 1 C px 22 0.272298 2 C px - + Vector 28 Occ=0.000000D+00 E= 2.500744D-02 Symmetry=b2u - MO Center= -2.7D-17, -5.4D-13, 7.2D-15, r^2= 1.2D+01 + MO Center= -4.2D-15, 9.5D-15, 1.8D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.493093 1 C s 29 -5.493093 2 C s @@ -2075,33 +3244,39 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 -0.462029 1 C s 25 0.462029 2 C s 48 0.334431 3 F s 67 0.334431 4 F s 86 -0.334431 5 F s 105 -0.334431 6 F s - + Vector 29 Occ=0.000000D+00 E= 4.983308D-02 Symmetry=b1u - MO Center= -9.8D-18, -2.2D-15, -2.8D-15, r^2= 9.9D+00 + MO Center= 1.9D-15, 1.4D-14, -3.6D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669180 1 C pz 32 0.669180 2 C pz - + 9 -0.126658 1 C pz 28 -0.126658 2 C pz + 5 -0.118939 1 C pz 24 -0.118939 2 C pz + 51 -0.090162 3 F pz 70 -0.090162 4 F pz + 89 -0.090162 5 F pz 108 -0.090162 6 F pz + Vector 30 Occ=0.000000D+00 E= 8.346920D-02 Symmetry=ag - MO Center= -7.5D-16, -9.8D-15, 8.0D-18, r^2= 1.4D+01 + MO Center= -7.0D-17, -2.6D-14, 2.7D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.155496 1 C py 31 -2.155496 2 C py 50 -0.259562 3 F py 69 -0.259562 4 F py 88 0.259562 5 F py 107 0.259562 6 F py 10 0.196454 1 C s 29 0.196454 2 C s - + 4 -0.091627 1 C py 23 0.091627 2 C py + Vector 31 Occ=0.000000D+00 E= 8.411684D-02 Symmetry=b1g - MO Center= 1.1D-15, 1.6D-14, 1.2D-17, r^2= 1.6D+01 + MO Center= -2.2D-14, -4.4D-13, -2.2D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.328348 1 C px 30 -3.328348 2 C px 48 -0.830448 3 F s 67 0.830448 4 F s 86 -0.830448 5 F s 105 0.830448 6 F s 7 0.358926 1 C px 26 -0.358926 2 C px - + 3 0.064593 1 C px 22 -0.064593 2 C px + Vector 32 Occ=0.000000D+00 E= 8.747763D-02 Symmetry=b3u - MO Center= 2.9D-15, -1.6D-16, 8.2D-17, r^2= 7.6D+00 + MO Center= 3.0D-16, 4.5D-13, 4.3D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.778341 1 C px 30 0.778341 2 C px @@ -2109,27 +3284,29 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 0.487253 5 F s 105 -0.487253 6 F s 3 -0.324882 1 C px 22 -0.324882 2 C px 7 -0.315540 1 C px 26 -0.315540 2 C px - + Vector 33 Occ=0.000000D+00 E= 9.178090D-02 Symmetry=b3g - MO Center= -7.8D-17, 4.9D-17, -4.5D-20, r^2= 1.3D+01 + MO Center= 7.6D-17, -1.3D-14, -2.0D-17, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.541382 1 C pz 32 -2.541382 2 C pz 51 -0.166875 3 F pz 70 -0.166875 4 F pz 89 0.166875 5 F pz 108 0.166875 6 F pz - + 5 -0.121778 1 C pz 24 0.121778 2 C pz + 9 -0.118453 1 C pz 28 0.118453 2 C pz + Vector 34 Occ=0.000000D+00 E= 1.053354D-01 Symmetry=b2u - MO Center= -2.2D-14, -7.7D-14, 1.1D-15, r^2= 1.1D+01 + MO Center= -1.2D-15, -4.0D-14, -1.1D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.167676 1 C s 29 -33.167676 2 C s + 10 33.167674 1 C s 29 -33.167674 2 C s 12 -9.160082 1 C py 31 -9.160082 2 C py 6 1.153500 1 C s 25 -1.153500 2 C s 48 -0.413413 3 F s 67 -0.413413 4 F s 86 0.413413 5 F s 105 0.413413 6 F s - + Vector 35 Occ=0.000000D+00 E= 1.820948D-01 Symmetry=ag - MO Center= 3.3D-15, -7.4D-15, -1.5D-18, r^2= 5.7D+00 + MO Center= -3.4D-16, 8.5D-15, 9.9D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182753 1 C s 25 1.182753 2 C s @@ -2137,9 +3314,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 44 -0.567657 3 F s 63 -0.567657 4 F s 82 -0.567657 5 F s 101 -0.567657 6 F s 48 0.533446 3 F s 67 0.533446 4 F s - + Vector 36 Occ=0.000000D+00 E= 1.827135D-01 Symmetry=b2u - MO Center= -1.2D-14, -3.3D-13, -9.6D-18, r^2= 9.4D+00 + MO Center= 3.7D-14, -5.4D-14, -3.0D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 39.835413 1 C s 29 -39.835413 2 C s @@ -2147,9 +3324,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -1.192791 3 F s 67 -1.192791 4 F s 86 1.192791 5 F s 105 1.192791 6 F s 6 -1.001431 1 C s 25 1.001431 2 C s - + Vector 37 Occ=0.000000D+00 E= 2.004035D-01 Symmetry=ag - MO Center= -3.5D-15, 1.6D-14, -1.5D-17, r^2= 7.5D+00 + MO Center= 1.4D-14, -5.7D-14, 3.2D-17, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.618870 3 F px 68 -0.618870 4 F px @@ -2157,18 +3334,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 0.505003 1 C s 25 0.505003 2 C s 48 -0.250025 3 F s 67 -0.250025 4 F s 86 -0.250025 5 F s 105 -0.250025 6 F s - + Vector 38 Occ=0.000000D+00 E= 2.048730D-01 Symmetry=b2g - MO Center= 6.4D-15, 1.7D-15, -1.4D-15, r^2= 7.4D+00 + MO Center= -6.1D-15, -3.9D-15, 2.2D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.677983 3 F pz 70 -0.677983 4 F pz 89 -0.677983 5 F pz 108 0.677983 6 F pz 47 -0.201809 3 F pz 66 0.201809 4 F pz 85 0.201809 5 F pz 104 -0.201809 6 F pz - + 43 -0.123336 3 F pz 62 0.123336 4 F pz + Vector 39 Occ=0.000000D+00 E= 2.425024D-01 Symmetry=b2u - MO Center= -2.4D-16, -4.2D-15, 1.4D-16, r^2= 9.7D+00 + MO Center= -4.0D-15, 7.8D-15, -5.3D-17, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.325909 1 C py 27 1.325909 2 C py @@ -2176,9 +3354,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 0.987041 5 F px 106 -0.987041 6 F px 48 -0.767011 3 F s 67 -0.767011 4 F s 86 0.767011 5 F s 105 0.767011 6 F s - + Vector 40 Occ=0.000000D+00 E= 2.456674D-01 Symmetry=b3u - MO Center= -1.1D-15, -2.0D-15, -2.1D-18, r^2= 9.0D+00 + MO Center= 2.8D-14, -8.8D-15, -1.0D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.842963 3 F py 69 -0.842963 4 F py @@ -2186,18 +3364,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 -0.737017 3 F s 67 0.737017 4 F s 86 0.737017 5 F s 105 -0.737017 6 F s 7 0.646905 1 C px 26 0.646905 2 C px - + Vector 41 Occ=0.000000D+00 E= 2.858911D-01 Symmetry=au - MO Center= 4.8D-15, -2.0D-15, -4.9D-15, r^2= 8.7D+00 + MO Center= -1.5D-16, 3.2D-15, 2.1D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880095 3 F pz 70 -0.880095 4 F pz 89 0.880095 5 F pz 108 -0.880095 6 F pz 47 -0.221475 3 F pz 66 0.221475 4 F pz 85 -0.221475 5 F pz 104 0.221475 6 F pz - + 43 -0.111621 3 F pz 62 0.111621 4 F pz + Vector 42 Occ=0.000000D+00 E= 2.891503D-01 Symmetry=ag - MO Center= -3.0D-13, -1.6D-12, -2.1D-14, r^2= 7.3D+00 + MO Center= 1.3D-13, -1.3D-12, -3.5D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.160950 3 F s 67 -2.160950 4 F s @@ -2205,9 +3384,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 2.145971 1 C s 25 2.145971 2 C s 10 1.460928 1 C s 29 1.460928 2 C s 8 0.637972 1 C py 27 -0.637972 2 C py - + Vector 43 Occ=0.000000D+00 E= 2.933738D-01 Symmetry=b1u - MO Center= -7.0D-15, 1.1D-14, 2.1D-14, r^2= 9.4D+00 + MO Center= 4.0D-15, 1.8D-15, 3.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.970305 3 F pz 70 0.970305 4 F pz @@ -2215,9 +3394,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 13 -0.808367 1 C pz 32 -0.808367 2 C pz 9 -0.254979 1 C pz 28 -0.254979 2 C pz 47 -0.210123 3 F pz 66 -0.210123 4 F pz - + Vector 44 Occ=0.000000D+00 E= 3.090775D-01 Symmetry=b3u - MO Center= 1.4D-13, 8.4D-16, 1.2D-15, r^2= 1.0D+01 + MO Center= -9.6D-14, -1.9D-14, -1.8D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.490427 3 F px 68 1.490427 4 F px @@ -2225,9 +3404,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 11 -1.148835 1 C px 30 -1.148835 2 C px 45 -0.190898 3 F px 64 -0.190898 4 F px 83 -0.190898 5 F px 102 -0.190898 6 F px - + Vector 45 Occ=0.000000D+00 E= 3.115026D-01 Symmetry=b2u - MO Center= -1.5D-13, 1.3D-12, -6.1D-17, r^2= 1.2D+01 + MO Center= 6.4D-16, 1.2D-12, -1.3D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.467778 1 C s 29 -11.467778 2 C s @@ -2235,9 +3414,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 48 1.157495 3 F s 67 1.157495 4 F s 86 -1.157495 5 F s 105 -1.157495 6 F s 50 0.894020 3 F py 69 0.894020 4 F py - + Vector 46 Occ=0.000000D+00 E= 3.234728D-01 Symmetry=b1g - MO Center= 2.2D-13, 7.1D-14, 3.5D-15, r^2= 1.1D+01 + MO Center= 1.3D-14, 4.2D-14, 1.9D-27, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.124195 1 C px 30 -4.124195 2 C px @@ -2245,9 +3424,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 87 1.200707 5 F px 106 1.200707 6 F px 50 -1.070943 3 F py 69 1.070943 4 F py 88 1.070943 5 F py 107 -1.070943 6 F py - + Vector 47 Occ=0.000000D+00 E= 3.402599D-01 Symmetry=ag - MO Center= 7.4D-15, 3.2D-13, -6.0D-16, r^2= 1.1D+01 + MO Center= -4.4D-15, 4.6D-13, 5.8D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.545888 1 C py 31 -2.545888 2 C py @@ -2255,9 +3434,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 1.146115 5 F py 107 1.146115 6 F py 10 0.418379 1 C s 29 0.418379 2 C s 8 0.352458 1 C py 27 -0.352458 2 C py - + Vector 48 Occ=0.000000D+00 E= 3.444031D-01 Symmetry=b3g - MO Center= -5.6D-15, -9.0D-15, -1.4D-17, r^2= 1.1D+01 + MO Center= 5.5D-16, 3.0D-15, 2.1D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.968228 1 C pz 32 -2.968228 2 C pz @@ -2265,9 +3444,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 89 1.213644 5 F pz 108 1.213644 6 F pz 9 0.507591 1 C pz 28 -0.507591 2 C pz 47 0.212103 3 F pz 66 0.212103 4 F pz - + Vector 49 Occ=0.000000D+00 E= 3.538681D-01 Symmetry=b3u - MO Center= 1.5D-13, -5.2D-14, 9.6D-17, r^2= 8.6D+00 + MO Center= -7.2D-14, -3.1D-13, 7.8D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.867024 3 F s 67 -2.867024 4 F s @@ -2275,9 +3454,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 49 -0.885268 3 F px 68 -0.885268 4 F px 87 -0.885268 5 F px 106 -0.885268 6 F px 7 -0.802165 1 C px 26 -0.802165 2 C px - + Vector 50 Occ=0.000000D+00 E= 3.619127D-01 Symmetry=b1g - MO Center= 2.8D-14, 1.4D-13, 1.4D-16, r^2= 1.0D+01 + MO Center= -4.5D-14, 1.3D-13, -9.3D-18, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.247335 3 F px 68 1.247335 4 F px @@ -2285,9 +3464,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 50 -0.792437 3 F py 69 0.792437 4 F py 88 0.792437 5 F py 107 -0.792437 6 F py 11 -0.764278 1 C px 30 0.764278 2 C px - + Vector 51 Occ=0.000000D+00 E= 4.168147D-01 Symmetry=b1g - MO Center= 5.6D-14, -8.5D-14, 6.5D-16, r^2= 7.8D+00 + MO Center= -2.2D-12, 1.0D-13, 7.5D-17, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.000497 3 F s 67 -4.000497 4 F s @@ -2295,9 +3474,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 7 -2.041722 1 C px 26 2.041722 2 C px 49 -1.631219 3 F px 68 -1.631219 4 F px 87 1.631219 5 F px 106 1.631219 6 F px - + Vector 52 Occ=0.000000D+00 E= 4.436518D-01 Symmetry=b1g - MO Center= -7.1D-13, -6.4D-14, 2.0D-16, r^2= 4.9D+00 + MO Center= 1.7D-13, 4.5D-14, 1.0D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.156535 1 C px 30 -2.156535 2 C px @@ -2305,36 +3484,627 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -1.924692 5 F s 105 1.924692 6 F s 7 1.354873 1 C px 26 -1.354873 2 C px 3 0.625105 1 C px 22 -0.625105 2 C px - + Vector 53 Occ=0.000000D+00 E= 4.504991D-01 Symmetry=b2u - MO Center= 3.3D-13, 2.2D-13, -2.3D-17, r^2= 5.0D+00 + MO Center= 1.2D-12, -6.6D-14, -2.6D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.319975 1 C s 29 -26.319975 2 C s - 12 -6.872688 1 C py 31 -6.872688 2 C py + 10 26.319973 1 C s 29 -26.319973 2 C s + 12 -6.872687 1 C py 31 -6.872687 2 C py 6 4.206788 1 C s 25 -4.206788 2 C s 8 -2.168741 1 C py 27 -2.168741 2 C py 48 -1.600519 3 F s 67 -1.600519 4 F s - + Vector 54 Occ=0.000000D+00 E= 4.812938D-01 Symmetry=b2u - MO Center= 2.9D-13, 1.5D-13, -1.7D-16, r^2= 6.0D+00 + MO Center= 7.3D-13, -1.8D-13, 1.0D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.026489 1 C s 29 -33.026489 2 C s - 12 -8.249361 1 C py 31 -8.249361 2 C py + 10 33.026493 1 C s 29 -33.026493 2 C s + 12 -8.249362 1 C py 31 -8.249362 2 C py 48 -2.880585 3 F s 67 -2.880585 4 F s 86 2.880585 5 F s 105 2.880585 6 F s 8 1.849957 1 C py 27 1.849957 2 C py - + Vector 55 Occ=0.000000D+00 E= 6.163478D-01 Symmetry=b1u - MO Center= 2.1D-16, -2.3D-16, 7.4D-16, r^2= 3.2D+00 + MO Center= -6.1D-17, -3.3D-16, 1.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035178 1 C pz 28 1.035178 2 C pz 5 -0.733557 1 C pz 24 -0.733557 2 C pz 51 -0.254712 3 F pz 70 -0.254712 4 F pz 89 -0.254712 5 F pz 108 -0.254712 6 F pz - + 13 -0.118895 1 C pz 32 -0.118895 2 C pz + + Vector 56 Occ=0.000000D+00 E= 6.820261D-01 Symmetry=ag + MO Center= -1.6D-14, -9.9D-14, 9.1D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.914501 1 C py 27 -1.914501 2 C py + 6 0.895601 1 C s 25 0.895601 2 C s + 12 0.526972 1 C py 31 -0.526972 2 C py + 4 -0.510993 1 C py 23 0.510993 2 C py + 44 -0.490495 3 F s 63 -0.490495 4 F s + + Vector 57 Occ=0.000000D+00 E= 7.538717D-01 Symmetry=b3g + MO Center= -1.8D-16, -4.9D-16, -4.7D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.137015 1 C pz 28 -2.137015 2 C pz + 5 -0.747745 1 C pz 24 0.747745 2 C pz + 51 -0.562559 3 F pz 70 -0.562559 4 F pz + 89 0.562559 5 F pz 108 0.562559 6 F pz + 13 0.443703 1 C pz 32 -0.443703 2 C pz + + Vector 58 Occ=0.000000D+00 E= 8.135769D-01 Symmetry=b3u + MO Center= 1.2D-14, 3.2D-14, -1.4D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.459345 1 C px 26 2.459345 2 C px + 48 -2.470094 3 F s 67 2.470094 4 F s + 86 2.470094 5 F s 105 -2.470094 6 F s + 49 0.910136 3 F px 68 0.910136 4 F px + 87 0.910136 5 F px 106 0.910136 6 F px + + Vector 59 Occ=0.000000D+00 E= 8.780431D-01 Symmetry=b2u + MO Center= 1.8D-14, 2.0D-13, -5.2D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.496617 1 C py 27 6.496617 2 C py + 10 4.357084 1 C s 29 -4.357084 2 C s + 6 -3.149799 1 C s 25 3.149799 2 C s + 48 -2.430620 3 F s 67 -2.430620 4 F s + 86 2.430620 5 F s 105 2.430620 6 F s + + Vector 60 Occ=0.000000D+00 E= 9.774656D-01 Symmetry=ag + MO Center= -1.9D-15, -2.0D-13, -2.9D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.767470 1 C s 25 4.767470 2 C s + 8 1.512049 1 C py 27 -1.512049 2 C py + 2 -1.430049 1 C s 21 -1.430049 2 C s + 48 -1.386586 3 F s 67 -1.386586 4 F s + 86 -1.386586 5 F s 105 -1.386586 6 F s + + Vector 61 Occ=0.000000D+00 E= 1.050954D+00 Symmetry=b1g + MO Center= 1.3D-14, -1.3D-14, -3.7D-30, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.987198 1 C px 26 -7.987198 2 C px + 48 -4.905042 3 F s 67 4.905042 4 F s + 86 -4.905042 5 F s 105 4.905042 6 F s + 49 1.628133 3 F px 68 1.628133 4 F px + 87 -1.628133 5 F px 106 -1.628133 6 F px + + Vector 62 Occ=0.000000D+00 E= 1.177137D+00 Symmetry=b2u + MO Center= 2.6D-14, 1.1D-13, -3.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.918006 1 C s 25 -8.918006 2 C s + 10 4.621941 1 C s 29 -4.621941 2 C s + 8 -1.957841 1 C py 27 -1.957841 2 C py + 2 -1.700665 1 C s 21 1.700665 2 C s + 48 -1.512649 3 F s 67 -1.512649 4 F s + + Vector 63 Occ=0.000000D+00 E= 1.206303D+00 Symmetry=b1u + MO Center= -4.4D-16, 4.7D-16, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829625 1 C dyz 37 -0.829625 2 C dyz + 54 -0.308222 3 F dxz 73 0.308222 4 F dxz + 92 0.308222 5 F dxz 111 -0.308222 6 F dxz + 47 0.190021 3 F pz 66 0.190021 4 F pz + 85 0.190021 5 F pz 104 0.190021 6 F pz + + Vector 64 Occ=0.000000D+00 E= 1.244177D+00 Symmetry=b2g + MO Center= 6.5D-16, -3.0D-15, 3.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.740199 1 C dxz 35 0.740199 2 C dxz + 47 0.270346 3 F pz 66 -0.270346 4 F pz + 85 -0.270346 5 F pz 104 0.270346 6 F pz + 56 -0.259898 3 F dyz 75 0.259898 4 F dyz + 94 -0.259898 5 F dyz 113 0.259898 6 F dyz + + Vector 65 Occ=0.000000D+00 E= 1.322110D+00 Symmetry=au + MO Center= -4.7D-17, 2.9D-15, -7.9D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.536892 1 C dxz 35 -0.536892 2 C dxz + 47 0.434662 3 F pz 66 -0.434662 4 F pz + 85 0.434662 5 F pz 104 -0.434662 6 F pz + 43 -0.346274 3 F pz 62 0.346274 4 F pz + 81 -0.346274 5 F pz 100 0.346274 6 F pz + + Vector 66 Occ=0.000000D+00 E= 1.446014D+00 Symmetry=ag + MO Center= -8.5D-16, -4.5D-15, -1.4D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.862497 3 F px 64 -0.862497 4 F px + 83 -0.862497 5 F px 102 0.862497 6 F px + 8 0.817041 1 C py 27 -0.817041 2 C py + 6 0.415069 1 C s 25 0.415069 2 C s + 41 -0.401274 3 F px 60 0.401274 4 F px + + Vector 67 Occ=0.000000D+00 E= 1.495520D+00 Symmetry=b2g + MO Center= -1.4D-16, 1.0D-16, 2.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.671998 3 F pz 66 -0.671998 4 F pz + 85 -0.671998 5 F pz 104 0.671998 6 F pz + 43 -0.401399 3 F pz 62 0.401399 4 F pz + 81 0.401399 5 F pz 100 -0.401399 6 F pz + 16 -0.361418 1 C dxz 35 -0.361418 2 C dxz + + Vector 68 Occ=0.000000D+00 E= 1.555269D+00 Symmetry=b1g + MO Center= 4.9D-16, 2.0D-15, 2.5D-31, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.407682 1 C px 26 -1.407682 2 C px + 48 -0.942180 3 F s 67 0.942180 4 F s + 86 -0.942180 5 F s 105 0.942180 6 F s + 46 0.784594 3 F py 65 -0.784594 4 F py + 84 -0.784594 5 F py 103 0.784594 6 F py + + Vector 69 Occ=0.000000D+00 E= 1.557765D+00 Symmetry=b1u + MO Center= 1.9D-16, -1.4D-13, 1.0D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.768030 3 F pz 66 0.768030 4 F pz + 85 0.768030 5 F pz 104 0.768030 6 F pz + 51 -0.521106 3 F pz 70 -0.521106 4 F pz + 89 -0.521106 5 F pz 108 -0.521106 6 F pz + 43 -0.434026 3 F pz 62 -0.434026 4 F pz + + Vector 70 Occ=0.000000D+00 E= 1.565695D+00 Symmetry=b2u + MO Center= 7.6D-16, -5.8D-15, 5.0D-19, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.023214 1 C s 29 -8.023214 2 C s + 12 -2.563564 1 C py 31 -2.563564 2 C py + 46 -0.773124 3 F py 65 -0.773124 4 F py + 84 -0.773124 5 F py 103 -0.773124 6 F py + 50 0.610911 3 F py 69 0.610911 4 F py + + Vector 71 Occ=0.000000D+00 E= 1.574478D+00 Symmetry=b3g + MO Center= 1.1D-13, 1.4D-13, 2.1D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170651 1 C pz 32 -1.170651 2 C pz + 47 0.828109 3 F pz 66 0.828109 4 F pz + 85 -0.828109 5 F pz 104 -0.828109 6 F pz + 51 -0.638111 3 F pz 70 -0.638111 4 F pz + 89 0.638111 5 F pz 108 0.638111 6 F pz + + Vector 72 Occ=0.000000D+00 E= 1.575264D+00 Symmetry=b3u + MO Center= -1.8D-16, -2.1D-17, -2.4D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.583150 3 F px 68 -0.583150 4 F px + 87 -0.583150 5 F px 106 -0.583150 6 F px + 45 0.560511 3 F px 64 0.560511 4 F px + 83 0.560511 5 F px 102 0.560511 6 F px + 46 -0.500083 3 F py 65 0.500083 4 F py + + Vector 73 Occ=0.000000D+00 E= 1.578132D+00 Symmetry=au + MO Center= -1.2D-13, -7.1D-17, -1.6D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.616257 3 F pz 66 -0.616257 4 F pz + 85 0.616257 5 F pz 104 -0.616257 6 F pz + 16 -0.459285 1 C dxz 35 0.459285 2 C dxz + 51 -0.437277 3 F pz 70 0.437277 4 F pz + 89 -0.437277 5 F pz 108 0.437277 6 F pz + + Vector 74 Occ=0.000000D+00 E= 1.605091D+00 Symmetry=ag + MO Center= 1.6D-12, 3.8D-14, 8.7D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.742743 1 C py 12 -0.744204 1 C py + 27 -0.742743 2 C py 31 0.744204 2 C py + 46 -0.709523 3 F py 65 -0.709523 4 F py + 84 0.709523 5 F py 103 0.709523 6 F py + 6 0.575996 1 C s 25 0.575996 2 C s + + Vector 75 Occ=0.000000D+00 E= 1.607166D+00 Symmetry=b3u + MO Center= -1.6D-12, 1.8D-16, -3.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.423517 3 F s 67 -1.423517 4 F s + 86 -1.423517 5 F s 105 1.423517 6 F s + 7 -1.010724 1 C px 26 -1.010724 2 C px + 46 -0.679074 3 F py 65 0.679074 4 F py + 84 -0.679074 5 F py 103 0.679074 6 F py + + Vector 76 Occ=0.000000D+00 E= 1.648807D+00 Symmetry=ag + MO Center= 9.5D-17, 3.5D-15, 1.8D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.812904 1 C py 31 -0.812904 2 C py + 8 0.695012 1 C py 27 -0.695012 2 C py + 46 0.509240 3 F py 50 -0.507775 3 F py + 65 0.509240 4 F py 69 -0.507775 4 F py + 84 -0.509240 5 F py 88 0.507775 5 F py + + Vector 77 Occ=0.000000D+00 E= 1.661717D+00 Symmetry=b1g + MO Center= -1.1D-14, -5.2D-15, 8.0D-30, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.608579 1 C px 26 -2.608579 2 C px + 48 -2.060187 3 F s 67 2.060187 4 F s + 86 -2.060187 5 F s 105 2.060187 6 F s + 11 1.836403 1 C px 30 -1.836403 2 C px + 45 0.920892 3 F px 64 0.920892 4 F px + + Vector 78 Occ=0.000000D+00 E= 1.662670D+00 Symmetry=b2u + MO Center= 1.5D-15, -6.0D-14, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.916222 1 C s 29 -15.916222 2 C s + 12 -3.904077 1 C py 31 -3.904077 2 C py + 48 -2.421163 3 F s 67 -2.421163 4 F s + 86 2.421163 5 F s 105 2.421163 6 F s + 8 2.376982 1 C py 27 2.376982 2 C py + + Vector 79 Occ=0.000000D+00 E= 1.690219D+00 Symmetry=b3g + MO Center= 2.5D-17, 5.6D-16, -8.6D-18, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.542282 1 C dyz 37 0.542282 2 C dyz + 56 0.536928 3 F dyz 75 0.536928 4 F dyz + 94 0.536928 5 F dyz 113 0.536928 6 F dyz + 54 -0.529196 3 F dxz 73 0.529196 4 F dxz + 92 -0.529196 5 F dxz 111 0.529196 6 F dxz + + Vector 80 Occ=0.000000D+00 E= 1.708073D+00 Symmetry=ag + MO Center= 1.3D-14, 1.6D-13, 5.2D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.604416 1 C s 25 2.604416 2 C s + 48 -1.561277 3 F s 67 -1.561277 4 F s + 86 -1.561277 5 F s 105 -1.561277 6 F s + 44 0.949992 3 F s 63 0.949992 4 F s + 82 0.949992 5 F s 101 0.949992 6 F s + + Vector 81 Occ=0.000000D+00 E= 1.760220D+00 Symmetry=b1g + MO Center= -4.9D-14, 3.2D-14, -4.3D-17, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047591 1 C px 30 -1.047591 2 C px + 44 0.854901 3 F s 63 -0.854901 4 F s + 82 0.854901 5 F s 101 -0.854901 6 F s + 48 -0.506566 3 F s 67 0.506566 4 F s + 86 -0.506566 5 F s 105 0.506566 6 F s + + Vector 82 Occ=0.000000D+00 E= 1.775972D+00 Symmetry=b3u + MO Center= 1.0D-14, -3.2D-14, -3.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.486683 3 F s 67 -1.486683 4 F s + 86 -1.486683 5 F s 105 1.486683 6 F s + 7 -1.009640 1 C px 26 -1.009640 2 C px + 44 -0.724400 3 F s 63 0.724400 4 F s + 82 0.724400 5 F s 101 -0.724400 6 F s + + Vector 83 Occ=0.000000D+00 E= 1.790742D+00 Symmetry=b1u + MO Center= 1.1D-13, 2.0D-15, -1.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.822450 3 F dyz 75 0.822450 4 F dyz + 94 -0.822450 5 F dyz 113 -0.822450 6 F dyz + 54 -0.259713 3 F dxz 73 0.259713 4 F dxz + 92 0.259713 5 F dxz 111 -0.259713 6 F dxz + 18 -0.159754 1 C dyz 37 0.159754 2 C dyz + + Vector 84 Occ=0.000000D+00 E= 1.794583D+00 Symmetry=au + MO Center= 5.9D-16, 6.8D-17, 1.1D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.633076 3 F dxz 73 0.633076 4 F dxz + 92 -0.633076 5 F dxz 111 -0.633076 6 F dxz + 56 -0.595114 3 F dyz 75 0.595114 4 F dyz + 94 0.595114 5 F dyz 113 -0.595114 6 F dyz + 51 -0.029070 3 F pz 70 0.029070 4 F pz + + Vector 85 Occ=0.000000D+00 E= 1.805509D+00 Symmetry=b2g + MO Center= -1.1D-13, 4.1D-16, -1.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.652747 3 F dxz 73 0.652747 4 F dxz + 92 0.652747 5 F dxz 111 0.652747 6 F dxz + 56 -0.573656 3 F dyz 75 0.573656 4 F dyz + 94 -0.573656 5 F dyz 113 0.573656 6 F dyz + 51 -0.094283 3 F pz 70 0.094283 4 F pz + + Vector 86 Occ=0.000000D+00 E= 1.806589D+00 Symmetry=b2u + MO Center= 4.7D-14, -1.9D-13, -2.1D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.250684 1 C s 29 -3.250684 2 C s + 6 2.004562 1 C s 25 -2.004562 2 C s + 48 -1.141131 3 F s 67 -1.141131 4 F s + 86 1.141131 5 F s 105 1.141131 6 F s + 44 0.813473 3 F s 63 0.813473 4 F s + + Vector 87 Occ=0.000000D+00 E= 1.899505D+00 Symmetry=b3u + MO Center= -4.1D-14, -7.4D-15, -2.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.315412 3 F s 63 -1.315412 4 F s + 82 -1.315412 5 F s 101 1.315412 6 F s + 15 -0.905433 1 C dxy 34 0.905433 2 C dxy + 7 -0.657647 1 C px 26 -0.657647 2 C px + 40 -0.417501 3 F s 59 0.417501 4 F s + + Vector 88 Occ=0.000000D+00 E= 1.941740D+00 Symmetry=b1g + MO Center= 4.6D-14, -9.6D-13, 5.7D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.868416 3 F s 67 -0.868416 4 F s + 86 0.868416 5 F s 105 -0.868416 6 F s + 7 -0.671124 1 C px 26 0.671124 2 C px + 53 0.614777 3 F dxy 72 0.614777 4 F dxy + 91 0.614777 5 F dxy 110 0.614777 6 F dxy + + Vector 89 Occ=0.000000D+00 E= 1.943409D+00 Symmetry=b3g + MO Center= 1.8D-16, -2.1D-15, 9.6D-19, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741964 1 C pz 28 -0.741964 2 C pz + 56 0.704547 3 F dyz 75 0.704547 4 F dyz + 94 0.704547 5 F dyz 113 0.704547 6 F dyz + 18 -0.514523 1 C dyz 37 -0.514523 2 C dyz + 54 0.447765 3 F dxz 73 -0.447765 4 F dxz + + Vector 90 Occ=0.000000D+00 E= 1.947194D+00 Symmetry=b3u + MO Center= -6.5D-15, 9.8D-13, -1.1D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.099846 3 F s 63 -1.099846 4 F s + 82 -1.099846 5 F s 101 1.099846 6 F s + 48 -0.953447 3 F s 67 0.953447 4 F s + 86 0.953447 5 F s 105 -0.953447 6 F s + 53 -0.643587 3 F dxy 72 -0.643587 4 F dxy + + Vector 91 Occ=0.000000D+00 E= 1.968575D+00 Symmetry=b2u + MO Center= -8.0D-14, 4.3D-13, 3.6D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.894057 1 C s 29 -8.894057 2 C s + 8 3.511903 1 C py 27 3.511903 2 C py + 6 -3.265921 1 C s 25 3.265921 2 C s + 12 -2.033963 1 C py 31 -2.033963 2 C py + 48 -1.649043 3 F s 67 -1.649043 4 F s + + Vector 92 Occ=0.000000D+00 E= 1.990017D+00 Symmetry=ag + MO Center= 2.8D-14, -4.1D-13, -1.2D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.960409 3 F s 63 1.960409 4 F s + 82 1.960409 5 F s 101 1.960409 6 F s + 8 -1.169034 1 C py 27 1.169034 2 C py + 6 -0.797932 1 C s 25 -0.797932 2 C s + 40 -0.783388 3 F s 59 -0.783388 4 F s + + Vector 93 Occ=0.000000D+00 E= 2.091710D+00 Symmetry=ag + MO Center= 4.9D-15, 5.0D-12, 2.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.336388 3 F s 63 -1.336388 4 F s + 82 -1.336388 5 F s 101 -1.336388 6 F s + 6 1.266602 1 C s 25 1.266602 2 C s + 2 -0.605366 1 C s 21 -0.605366 2 C s + 19 -0.526618 1 C dzz 38 -0.526618 2 C dzz + + Vector 94 Occ=0.000000D+00 E= 2.093263D+00 Symmetry=b2u + MO Center= 1.3D-14, -5.0D-12, -1.0D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.306815 1 C s 29 -9.306815 2 C s + 8 -3.445190 1 C py 27 -3.445190 2 C py + 12 -2.218729 1 C py 31 -2.218729 2 C py + 44 2.125213 3 F s 63 2.125213 4 F s + 82 -2.125213 5 F s 101 -2.125213 6 F s + + Vector 95 Occ=0.000000D+00 E= 2.176591D+00 Symmetry=b3u + MO Center= -3.6D-15, -3.6D-14, -1.1D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.169453 3 F s 63 -1.169453 4 F s + 82 -1.169453 5 F s 101 1.169453 6 F s + 7 -0.765072 1 C px 26 -0.765072 2 C px + 40 -0.539109 3 F s 59 0.539109 4 F s + 78 0.539109 5 F s 97 -0.539109 6 F s + + Vector 96 Occ=0.000000D+00 E= 2.246380D+00 Symmetry=b1u + MO Center= -6.2D-16, 5.7D-16, -1.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.805538 3 F dxz 73 -0.805538 4 F dxz + 92 -0.805538 5 F dxz 111 0.805538 6 F dxz + 18 0.771491 1 C dyz 37 -0.771491 2 C dyz + 56 0.344091 3 F dyz 75 0.344091 4 F dyz + 94 -0.344091 5 F dyz 113 -0.344091 6 F dyz + + Vector 97 Occ=0.000000D+00 E= 2.282737D+00 Symmetry=b1g + MO Center= 1.5D-14, 2.5D-14, 1.9D-31, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.589873 1 C px 26 -3.589873 2 C px + 44 -2.132760 3 F s 63 2.132760 4 F s + 82 -2.132760 5 F s 101 2.132760 6 F s + 40 0.630979 3 F s 59 -0.630979 4 F s + 78 0.630979 5 F s 97 -0.630979 6 F s + + Vector 98 Occ=0.000000D+00 E= 2.355813D+00 Symmetry=b2g + MO Center= 7.6D-16, 8.5D-16, 7.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070075 1 C dxz 35 1.070075 2 C dxz + 54 0.587725 3 F dxz 56 0.588100 3 F dyz + 73 0.587725 4 F dxz 75 -0.588100 4 F dyz + 92 0.587725 5 F dxz 94 0.588100 5 F dyz + 111 0.587725 6 F dxz 113 -0.588100 6 F dyz + + Vector 99 Occ=0.000000D+00 E= 2.407221D+00 Symmetry=b2u + MO Center= -9.7D-15, -4.2D-14, 2.2D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.320974 1 C s 25 -6.320974 2 C s + 8 -4.036536 1 C py 27 -4.036536 2 C py + 10 1.964122 1 C s 29 -1.964122 2 C s + 19 -0.749402 1 C dzz 38 0.749402 2 C dzz + 12 -0.634196 1 C py 31 -0.634196 2 C py + + Vector 100 Occ=0.000000D+00 E= 2.649600D+00 Symmetry=au + MO Center= -2.6D-16, -1.2D-15, 4.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.316727 1 C dxz 35 -1.316727 2 C dxz + 54 0.562858 3 F dxz 73 0.562858 4 F dxz + 92 -0.562858 5 F dxz 111 -0.562858 6 F dxz + 56 0.533473 3 F dyz 75 -0.533473 4 F dyz + 94 -0.533473 5 F dyz 113 0.533473 6 F dyz + + Vector 101 Occ=0.000000D+00 E= 2.649644D+00 Symmetry=b3g + MO Center= -5.1D-17, -8.6D-16, -3.5D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.484967 1 C dyz 37 1.484967 2 C dyz + 54 0.650974 3 F dxz 73 -0.650974 4 F dxz + 92 0.650974 5 F dxz 111 -0.650974 6 F dxz + 47 -0.229166 3 F pz 66 -0.229166 4 F pz + 85 0.229166 5 F pz 104 0.229166 6 F pz + + Vector 102 Occ=0.000000D+00 E= 2.767216D+00 Symmetry=ag + MO Center= -3.8D-15, 1.1D-15, -1.5D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.643204 1 C s 25 1.643204 2 C s + 8 0.885829 1 C py 27 -0.885829 2 C py + 14 -0.614442 1 C dxx 33 -0.614442 2 C dxx + 44 -0.563538 3 F s 63 -0.563538 4 F s + 82 -0.563538 5 F s 101 -0.563538 6 F s + + Vector 103 Occ=0.000000D+00 E= 2.850699D+00 Symmetry=b1g + MO Center= 3.7D-16, -2.7D-15, -5.2D-31, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.009207 1 C px 26 -4.009207 2 C px + 44 -1.633487 3 F s 63 1.633487 4 F s + 82 -1.633487 5 F s 101 1.633487 6 F s + 48 -1.503234 3 F s 67 1.503234 4 F s + 86 -1.503234 5 F s 105 1.503234 6 F s + + Vector 104 Occ=0.000000D+00 E= 3.071202D+00 Symmetry=ag + MO Center= 2.3D-13, -7.1D-14, -1.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.172297 1 C s 25 2.172297 2 C s + 44 -1.706422 3 F s 63 -1.706422 4 F s + 82 -1.706422 5 F s 101 -1.706422 6 F s + 8 1.066911 1 C py 27 -1.066911 2 C py + 45 0.941736 3 F px 64 -0.941736 4 F px + + Vector 105 Occ=0.000000D+00 E= 3.125471D+00 Symmetry=b3u + MO Center= -2.3D-13, 1.4D-15, 1.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.391240 1 C px 26 1.391240 2 C px + 15 1.256333 1 C dxy 34 -1.256333 2 C dxy + 44 -1.194524 3 F s 63 1.194524 4 F s + 82 1.194524 5 F s 101 -1.194524 6 F s + 3 0.934276 1 C px 22 0.934276 2 C px + + Vector 106 Occ=0.000000D+00 E= 3.230394D+00 Symmetry=b2u + MO Center= -2.9D-16, -2.2D-16, -3.3D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.903077 1 C py 27 -1.903077 2 C py + 6 1.863401 1 C s 25 -1.863401 2 C s + 17 -0.962101 1 C dyy 36 0.962101 2 C dyy + 14 0.900459 1 C dxx 33 -0.900459 2 C dxx + 10 -0.703998 1 C s 29 0.703998 2 C s + + Vector 107 Occ=0.000000D+00 E= 3.259219D+00 Symmetry=b2u + MO Center= 4.6D-15, 7.7D-14, 2.1D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.163220 1 C s 25 -3.163220 2 C s + 8 1.634107 1 C py 27 1.634107 2 C py + 44 -1.588337 3 F s 63 -1.588337 4 F s + 82 1.588337 5 F s 101 1.588337 6 F s + 48 -1.123010 3 F s 67 -1.123010 4 F s + + Vector 108 Occ=0.000000D+00 E= 3.418276D+00 Symmetry=b1g + MO Center= 3.9D-15, 6.9D-15, 1.3D-30, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.276567 1 C px 26 -3.276567 2 C px + 15 2.119559 1 C dxy 34 2.119559 2 C dxy + 48 -1.574773 3 F s 67 1.574773 4 F s + 86 -1.574773 5 F s 105 1.574773 6 F s + 44 -1.246551 3 F s 63 1.246551 4 F s + + Vector 109 Occ=0.000000D+00 E= 4.273215D+00 Symmetry=ag + MO Center= -5.3D-16, 2.3D-15, -3.7D-19, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.853554 1 C s 21 1.853554 2 C s + 14 -1.542567 1 C dxx 33 -1.542567 2 C dxx + 6 1.391714 1 C s 25 1.391714 2 C s + 17 -1.340216 1 C dyy 36 -1.340216 2 C dyy + 19 -1.260924 1 C dzz 38 -1.260924 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 4.679762D+00 Symmetry=b2u + MO Center= 4.3D-17, -4.4D-15, -2.8D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.168827 1 C s 29 -3.168827 2 C s + 6 -1.802547 1 C s 17 1.800772 1 C dyy + 25 1.802547 2 C s 36 -1.800772 2 C dyy + 44 1.642459 3 F s 63 1.642459 4 F s + 82 -1.642459 5 F s 101 -1.642459 6 F s + + Vector 111 Occ=0.000000D+00 E= 5.038651D+00 Symmetry=ag + MO Center= -2.6D-15, -3.6D-15, -1.9D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.445010 3 F s 63 6.445010 4 F s + 82 6.445010 5 F s 101 6.445010 6 F s + 57 -1.740671 3 F dzz 76 -1.740671 4 F dzz + 95 -1.740671 5 F dzz 114 -1.740671 6 F dzz + 55 -1.729690 3 F dyy 74 -1.729690 4 F dyy + + Vector 112 Occ=0.000000D+00 E= 5.445316D+00 Symmetry=b3u + MO Center= -5.7D-15, 1.8D-14, 4.3D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 6.789593 3 F s 63 -6.789593 4 F s + 82 -6.789593 5 F s 101 6.789593 6 F s + 57 -1.932786 3 F dzz 76 1.932786 4 F dzz + 95 1.932786 5 F dzz 114 -1.932786 6 F dzz + 40 -1.855245 3 F s 59 1.855245 4 F s + + Vector 113 Occ=0.000000D+00 E= 5.720539D+00 Symmetry=b2u + MO Center= 1.6D-14, -4.7D-14, -4.0D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.083737 1 C s 29 -15.083737 2 C s + 44 7.045301 3 F s 63 7.045301 4 F s + 82 -7.045301 5 F s 101 -7.045301 6 F s + 12 -3.435220 1 C py 31 -3.435220 2 C py + 8 -2.701900 1 C py 27 -2.701900 2 C py + + Vector 114 Occ=0.000000D+00 E= 6.734652D+00 Symmetry=b1g + MO Center= -5.4D-14, 2.9D-14, -7.8D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 9.672065 3 F s 63 -9.672065 4 F s + 82 9.672065 5 F s 101 -9.672065 6 F s + 7 -6.193049 1 C px 26 6.193049 2 C px + 40 -2.539473 3 F s 59 2.539473 4 F s + 78 -2.539473 5 F s 97 2.539473 6 F s + alpha - beta orbital overlaps ----------------------------- @@ -2403,7 +4173,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -2411,47 +4181,47 @@ File balance: exchanges= 1 moved= 1 time= 0.0 moments of inertia (a.u.) ------------------ - 559.302704119717 0.000000000000 0.000000000000 + 559.302704119716 0.000000000000 0.000000000000 0.000000000000 330.679600251149 0.000000000000 - 0.000000000000 0.000000000000 889.982304370866 - + 0.000000000000 0.000000000000 889.982304370865 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -24.487963 -90.569430 -90.569430 156.650897 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -24.387670 -145.163250 -145.163250 265.938831 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -21.950220 -10.975110 -10.975110 0.000000 + + + Parallel integral file used 69 records with 0 large values - Parallel integral file used 68 records with 0 large values - - - Task times cpu: 3.5s wall: 3.6s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -2464,7 +4234,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2476,13 +4246,13 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -2491,7 +4261,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2505,34 +4275,34 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -2553,10 +4323,10 @@ File balance: exchanges= 1 moved= 1 time= 0.0 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -2577,71 +4347,123 @@ File balance: exchanges= 1 moved= 1 time= 0.0 nopen 24 nvirtual 90 - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + Local filesystem for scratch_dir Integral file = ./cdft456.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 94999998 - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 709 Max. records in file = 590437 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.215D+06 #integrals = 4.627D+07 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 192 time= 4.3 +File balance: exchanges= 4 moved= 47 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 46 Max. recs in file = 506625431 + Max. records in memory = 24 Max. recs in file = 3148748 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.90 5895540 - Stack Space remaining (MW): 13.11 13105388 + Heap Space remaining (MW): 0.00 10 + Stack Space remaining (MW): 26.21 26212588 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549124558 -9.20D+02 2.01D-02 2.87D+00 17.8 + d= 0,ls=0.0,diis 1 -549.6549124932 -9.20D+02 2.01D-02 2.87D+00 3.7 2.01D-02 2.87D+00 - d= 0,ls=0.0,diis 2 -552.6346676917 -2.98D+00 9.46D-03 4.50D+00 21.5 + d= 0,ls=0.0,diis 2 -552.6346677160 -2.98D+00 9.46D-03 4.50D+00 4.5 9.46D-03 4.50D+00 - d= 0,ls=0.0,diis 3 -554.0241355427 -1.39D+00 2.21D-03 3.24D-01 25.1 + d= 0,ls=0.0,diis 3 -554.0241355421 -1.39D+00 2.21D-03 3.24D-01 5.4 2.21D-03 3.24D-01 - d= 0,ls=0.0,diis 4 -554.1262459633 -1.02D-01 8.51D-04 1.26D-02 28.7 + d= 0,ls=0.0,diis 4 -554.1262459620 -1.02D-01 8.51D-04 1.26D-02 6.2 8.51D-04 1.26D-02 - d= 0,ls=0.0,diis 5 -554.1284110735 -2.17D-03 2.78D-04 5.90D-03 32.3 + d= 0,ls=0.0,diis 5 -554.1284110717 -2.17D-03 2.78D-04 5.90D-03 7.1 2.78D-04 5.90D-03 - d= 0,ls=0.0,diis 6 -554.1302120505 -1.80D-03 5.07D-05 8.77D-05 35.9 + d= 0,ls=0.0,diis 6 -554.1302120485 -1.80D-03 5.07D-05 8.77D-05 8.0 5.07D-05 8.77D-05 - d= 0,ls=0.0,diis 7 -554.1302397392 -2.77D-05 5.78D-06 4.55D-07 39.5 + d= 0,ls=0.0,diis 7 -554.1302397371 -2.77D-05 5.78D-06 4.55D-07 8.8 5.78D-06 4.55D-07 - d= 0,ls=0.0,diis 8 -554.1302399020 -1.63D-07 1.52D-06 6.19D-08 43.1 + d= 0,ls=0.0,diis 8 -554.1302398999 -1.63D-07 1.52D-06 6.19D-08 9.7 1.52D-06 6.19D-08 - Total DFT energy = -554.130239901998 - One electron energy = -1499.322125760470 - Coulomb energy = 639.754485637075 - Exchange-Corr. energy = -64.882915441048 + Total DFT energy = -554.130239899917 + One electron energy = -1499.322125476724 + Coulomb energy = 639.754485325223 + Exchange-Corr. energy = -64.882915410862 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000051334670 - - Total iterative time = 36.7s + Numeric. integr. density = 64.000051330704 + Total iterative time = 7.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.782963 12 F s 127 0.607567 11 F s + 89 -0.044585 9 F s 108 -0.034078 10 F s + + Vector 2 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.781302 11 F s 146 -0.606347 12 F s + 108 -0.068499 10 F s 89 0.051483 9 F s + + Vector 3 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.903924 10 F s 89 0.405093 9 F s + 127 0.063039 11 F s + + Vector 4 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.903676 9 F s 108 -0.403036 10 F s + 146 0.067071 12 F s 127 -0.042715 11 F s + + Vector 5 Occ=1.000000D+00 E=-1.038818D+01 + MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.721221 8 C s 51 0.682579 7 C s + 71 0.035550 8 C s 52 0.033610 7 C s + + Vector 6 Occ=1.000000D+00 E=-1.038724D+01 + MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.721533 7 C s 70 -0.682908 8 C s + 52 0.036231 7 C s 71 -0.034328 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.019843D+01 + MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711744 2 C s 1 0.691856 1 C s + 21 0.035370 2 C s 2 0.034367 1 C s + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712027 1 C s 20 -0.692149 2 C s - + 1 0.712028 1 C s 20 -0.692149 2 C s + 2 0.035921 1 C s 21 -0.034933 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2650,7 +4472,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - + 52 0.132058 7 C s 71 0.132276 8 C s + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2660,7 +4483,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2669,16 +4492,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - + 54 0.113336 7 C py 73 0.113610 8 C py + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262936 10 F s + 94 0.262946 9 F s 113 -0.262937 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - + 89 -0.116158 9 F s 108 0.116153 10 F s + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2686,7 +4511,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - + 51 -0.141495 7 C s 70 -0.141506 8 C s + 94 -0.122116 9 F s 113 -0.122117 10 F s + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2694,17 +4521,19 @@ File balance: exchanges= 1 moved= 192 time= 4.3 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - + 5 -0.103700 1 C pz 24 0.103694 2 C pz + 39 0.083790 3 H s 42 0.083790 4 H s + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263003 7 C s 79 -0.263009 8 C s + 60 0.263002 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2712,7 +4541,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - + 96 -0.137750 9 F py 115 0.137755 10 F py + 134 0.137694 11 F py 153 -0.137690 12 F py + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2722,7 +4553,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2730,7 +4561,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - + 39 0.146637 3 H s 42 0.146638 4 H s + 45 -0.146640 5 H s 48 -0.146639 6 H s + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2740,7 +4573,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2750,7 +4583,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2760,7 +4593,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2770,7 +4603,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2779,13 +4612,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - + 4 -0.100438 1 C py 23 -0.100451 2 C py + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - + 39 0.148989 3 H s 42 -0.148989 4 H s + 45 -0.149003 5 H s 48 0.149003 6 H s + 8 0.118146 1 C py 27 0.118151 2 C py + 129 -0.103496 11 F px 148 0.103494 12 F px + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2794,8 +4632,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - - Vector 26 Occ=1.000000D+00 E=-4.715586D-01 + 99 0.039078 9 F px 118 -0.039078 10 F px + + Vector 26 Occ=1.000000D+00 E=-4.715585D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2804,7 +4643,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2814,7 +4653,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2824,13 +4663,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - + 9 0.136690 1 C pz 28 -0.136694 2 C pz + 39 0.126357 3 H s 42 0.126357 4 H s + 45 0.126349 5 H s 48 0.126350 6 H s + 40 0.097553 3 H s 43 0.097553 4 H s + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2840,14 +4683,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - + 53 -0.125860 7 C px 72 -0.125875 8 C px + 57 -0.084107 7 C px 76 -0.084116 8 C px + 91 0.084460 9 F px 110 0.084460 10 F px + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2857,18 +4703,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080837 8 C s + 60 1.081088 7 C s 79 -1.080836 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693814 2 C s + 10 -0.694122 1 C s 29 0.693813 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486857D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486858D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2877,27 +4723,27 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680939 7 C s 79 -2.680714 8 C s - 10 2.568612 1 C s 29 -2.567652 2 C s - 41 -1.103110 3 H s 44 -1.102940 4 H s + 60 2.680938 7 C s 79 -2.680712 8 C s + 10 2.568619 1 C s 29 -2.567659 2 C s + 41 -1.103111 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013949 7 C pz 82 -1.014119 8 C pz - + 63 -1.013948 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270317 4 H s - 47 -1.270381 5 H s 50 1.270555 6 H s - 12 -0.502597 1 C py 31 -0.502725 2 C py + 41 1.270229 3 H s 44 -1.270318 4 H s + 47 -1.270380 5 H s 50 1.270556 6 H s + 12 -0.502597 1 C py 31 -0.502726 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2907,47 +4753,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465494D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465495D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875548 1 C s 29 -1.875374 2 C s - 60 1.438633 7 C s 79 -1.438645 8 C s - 41 -0.660805 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660722 6 H s + 10 1.875551 1 C s 29 -1.875377 2 C s + 60 1.438631 7 C s 79 -1.438643 8 C s + 41 -0.660804 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660721 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302176D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302175D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482757 5 H s 50 1.482784 6 H s + 47 -1.482756 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226187 7 C s 79 -9.226329 8 C s - 10 -4.925596 1 C s 29 4.925383 2 C s - 63 -3.123492 7 C pz 82 -3.123450 8 C pz - 41 0.862882 3 H s 44 0.862867 4 H s + 60 9.226193 7 C s 79 -9.226335 8 C s + 10 -4.925603 1 C s 29 4.925390 2 C s + 63 -3.123493 7 C pz 82 -3.123452 8 C pz + 41 0.862881 3 H s 44 0.862866 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477215 2 C py + 12 -3.477255 1 C py 31 3.477216 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2957,7 +4803,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2967,87 +4813,87 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565867 1 C s 29 1.564535 2 C s - 79 1.082747 8 C s 60 1.070007 7 C s + 10 1.565866 1 C s 29 1.564536 2 C s + 79 1.082747 8 C s 60 1.070006 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539918 12 F s + 136 0.539946 11 F s 155 -0.539919 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540568 8 C py + 62 3.540905 7 C py 81 -3.540567 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842836 10 F s + 98 -0.842835 9 F s 117 0.842835 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729213 7 C pz 82 -1.734460 8 C pz + 63 1.729212 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732737 7 C s 79 0.713074 8 C s + 60 0.732739 7 C s 79 0.713072 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060399D-01 - MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060398D-01 + MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756816 7 C s 79 -35.756773 8 C s - 63 -9.531474 7 C pz 82 -9.530098 8 C pz - 10 2.762047 1 C s 29 -2.760837 2 C s - 13 -1.123412 1 C pz 32 -1.124207 2 C pz + 60 35.756831 7 C s 79 -35.756788 8 C s + 63 -9.531477 7 C pz 82 -9.530101 8 C pz + 10 2.762030 1 C s 29 -2.760820 2 C s + 13 -1.123406 1 C pz 32 -1.124201 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152132D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152133D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142823 1 C s 29 -13.143215 2 C s - 13 -4.715709 1 C pz 32 -4.715513 2 C pz - 61 2.945977 7 C px 80 -2.945793 8 C px - 41 1.698157 3 H s 44 1.698151 4 H s - 47 -1.697935 5 H s 50 -1.697932 6 H s - + 10 13.142765 1 C s 29 -13.143157 2 C s + 13 -4.715687 1 C pz 32 -4.715491 2 C pz + 61 2.945978 7 C px 80 -2.945793 8 C px + 41 1.698150 3 H s 44 1.698144 4 H s + 47 -1.697928 5 H s 50 -1.697925 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465615 1 C s 29 -26.465234 2 C s - 13 -10.524411 1 C pz 32 -10.524338 2 C pz - 60 -8.371204 7 C s 79 8.371101 8 C s - 41 3.461558 3 H s 44 3.461551 4 H s - 47 -3.461702 5 H s 50 -3.461692 6 H s - + 10 26.465630 1 C s 29 -26.465248 2 C s + 13 -10.524418 1 C pz 32 -10.524345 2 C pz + 60 -8.371185 7 C s 79 8.371083 8 C s + 41 3.461562 3 H s 44 3.461554 4 H s + 47 -3.461705 5 H s 50 -3.461695 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844566 1 C s 29 3.853011 2 C s + 10 3.844564 1 C s 29 3.853012 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3057,39 +4903,39 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592194 1 C s 29 -11.591510 2 C s + 10 11.592218 1 C s 29 -11.591534 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789702 8 C px - 13 -2.526300 1 C pz 32 -2.526366 2 C pz - 60 -2.446045 7 C s 79 2.445791 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668921D-01 - MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789701 8 C px + 13 -2.526308 1 C pz 32 -2.526373 2 C pz + 60 -2.446053 7 C s 79 2.445798 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668920D-01 + MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794969 1 C s 29 -28.794532 2 C s - 60 -13.288007 7 C s 79 13.287862 8 C s - 13 -6.469736 1 C pz 32 -6.469744 2 C pz - 63 3.732119 7 C pz 82 3.731959 8 C pz + 10 28.794971 1 C s 29 -28.794534 2 C s + 60 -13.288019 7 C s 79 13.287873 8 C s + 13 -6.469737 1 C pz 32 -6.469744 2 C pz + 63 3.732122 7 C pz 82 3.731962 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547300 1 C py 31 -9.546972 2 C py - 41 -8.254071 3 H s 44 8.254062 4 H s - 47 -8.253694 5 H s 50 8.253701 6 H s + 12 9.547301 1 C py 31 -9.546973 2 C py + 41 -8.254072 3 H s 44 8.254062 4 H s + 47 -8.253695 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -3097,37 +4943,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793248 2 C s 10 -0.782630 1 C s + 29 -0.793249 2 C s 10 -0.782629 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504086 8 C pz - 10 -8.792129 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301762 2 C pz - 61 -1.815831 7 C px 80 1.817869 8 C px - + 63 -11.503126 7 C pz 82 -11.504085 8 C pz + 10 -8.792130 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301763 2 C pz + 61 -1.815831 7 C px 80 1.817870 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220692 2 C s 10 1.156727 1 C s - 60 0.904235 7 C s 41 -0.733116 3 H s + 29 1.220693 2 C s 10 1.156726 1 C s + 60 0.904238 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540996 8 C s + 50 -0.730353 6 H s 79 0.540994 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3137,17 +4983,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870067 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433971 2 C pz - 60 1.195965 7 C s 79 -1.196032 8 C s + 10 10.870068 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433972 2 C pz + 60 1.195963 7 C s 79 -1.196030 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904517 3 H s 44 0.904434 4 H s - + 41 0.904518 3 H s 44 0.904435 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3157,47 +5003,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745826 2 C s 10 1.734945 1 C s + 29 1.745828 2 C s 10 1.734943 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962665D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962664D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867587 7 C s 79 25.867473 8 C s - 10 24.749848 1 C s 29 -24.749194 2 C s - 63 6.640731 7 C pz 82 6.640777 8 C pz + 60 -25.867586 7 C s 79 25.867471 8 C s + 10 24.749848 1 C s 29 -24.749193 2 C s + 63 6.640731 7 C pz 82 6.640776 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068708 8 C py + 62 1.068718 7 C py 81 -1.068709 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583874 10 F py + 100 1.583863 9 F py 119 1.583873 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3207,37 +5053,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016199 9 F pz 120 1.016282 10 F pz - + 101 -1.016198 9 F pz 120 1.016283 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129363 7 C pz 82 -2.126872 8 C pz - 79 1.349089 8 C s 60 1.330880 7 C s - 29 -1.143424 2 C s 10 -1.103997 1 C s + 63 2.129364 7 C pz 82 -2.126872 8 C pz + 79 1.349093 8 C s 60 1.330875 7 C s + 29 -1.143433 2 C s 10 -1.103987 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930453 11 F pz 158 0.930501 12 F pz - + 139 0.930454 11 F pz 158 0.930502 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945122 1 C s 29 -26.943519 2 C s - 60 -10.863848 7 C s 79 10.862018 8 C s - 13 -7.666087 1 C pz 32 -7.666315 2 C pz + 10 26.945130 1 C s 29 -26.943526 2 C s + 60 -10.863853 7 C s 79 10.862022 8 C s + 13 -7.666089 1 C pz 32 -7.666317 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3247,107 +5093,997 @@ File balance: exchanges= 1 moved= 192 time= 4.3 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797971 1 C py 31 -0.797789 2 C py + 12 0.797972 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251958 7 C s 79 -5.223714 8 C s - 61 4.185413 7 C px 80 -4.197875 8 C px - 63 -2.882517 7 C pz 82 -2.875251 8 C pz - 10 -2.621246 1 C s 29 2.604922 2 C s + 60 5.251954 7 C s 79 -5.223716 8 C s + 61 4.185414 7 C px 80 -4.197874 8 C px + 63 -2.882516 7 C pz 82 -2.875252 8 C pz + 10 -2.621241 1 C s 29 2.604921 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932654 8 C s 60 3.892324 7 C s - 98 -3.128729 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126120 12 F s - 29 -2.262289 2 C s 10 -2.243584 1 C s - 61 -1.746600 7 C px 80 -1.716519 8 C px - + 79 3.932651 8 C s 60 3.892328 7 C s + 98 -3.128728 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126121 12 F s + 29 -2.262289 2 C s 10 -2.243585 1 C s + 61 -1.746597 7 C px 80 -1.716522 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062265 1 C py 31 -5.062309 2 C py - 41 -3.242889 3 H s 44 3.242910 4 H s - 47 -3.242982 5 H s 50 3.242962 6 H s - 98 2.757757 9 F s 117 -2.757795 10 F s - 136 2.757484 11 F s 155 -2.757474 12 F s - + 12 5.062267 1 C py 31 -5.062311 2 C py + 41 -3.242891 3 H s 44 3.242911 4 H s + 47 -3.242984 5 H s 50 3.242964 6 H s + 98 2.757756 9 F s 117 -2.757793 10 F s + 136 2.757483 11 F s 155 -2.757473 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401760 7 C s 79 -16.401582 8 C s - 10 -12.286186 1 C s 29 12.286062 2 C s - 6 -3.325060 1 C s 25 3.325029 2 C s - 63 -2.644568 7 C pz 82 -2.644605 8 C pz - 11 -2.204423 1 C px 30 2.204369 2 C px - + 60 16.401757 7 C s 79 -16.401578 8 C s + 10 -12.286177 1 C s 29 12.286052 2 C s + 6 -3.325060 1 C s 25 3.325030 2 C s + 63 -2.644567 7 C pz 82 -2.644604 8 C pz + 11 -2.204422 1 C px 30 2.204368 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884785 1 C py 31 -4.884799 2 C py - 41 -3.398777 3 H s 44 3.398773 4 H s - 47 -3.398803 5 H s 50 3.398809 6 H s - 98 -1.900431 9 F s 117 1.900417 10 F s - 136 -1.900630 11 F s 155 1.900617 12 F s - + 12 4.884783 1 C py 31 -4.884798 2 C py + 41 -3.398776 3 H s 44 3.398772 4 H s + 47 -3.398802 5 H s 50 3.398808 6 H s + 98 -1.900433 9 F s 117 1.900419 10 F s + 136 -1.900632 11 F s 155 1.900618 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392346 7 C s 79 -22.392176 8 C s - 63 -5.497662 7 C pz 82 -5.497624 8 C pz - 56 3.959170 7 C s 75 -3.959154 8 C s + 60 22.392355 7 C s 79 -22.392185 8 C s + 63 -5.497664 7 C pz 82 -5.497626 8 C pz + 56 3.959170 7 C s 75 -3.959155 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829121 1 C py 31 -5.829111 2 C py - 41 -4.371133 3 H s 44 4.371131 4 H s - 47 -4.371113 5 H s 50 4.371113 6 H s - 98 -3.046233 9 F s 117 3.046240 10 F s + 12 5.829119 1 C py 31 -5.829109 2 C py + 41 -4.371132 3 H s 44 4.371130 4 H s + 47 -4.371112 5 H s 50 4.371111 6 H s + 98 -3.046234 9 F s 117 3.046239 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093073 7 C s 79 -52.092979 8 C s - 63 -11.979324 7 C pz 82 -11.979341 8 C pz - 10 -6.415102 1 C s 29 6.415083 2 C s + 60 52.093061 7 C s 79 -52.092968 8 C s + 63 -11.979321 7 C pz 82 -11.979338 8 C pz + 10 -6.415098 1 C s 29 6.415079 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179496 12 F s - - + 136 4.179486 11 F s 155 4.179495 12 F s + + Vector 81 Occ=0.000000D+00 E= 5.862321D-01 + MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.284691 1 C pz 28 -1.284713 2 C pz + 13 -1.058122 1 C pz 32 1.058080 2 C pz + 10 -0.609825 1 C s 29 -0.610107 2 C s + 5 -0.580257 1 C pz 24 0.580286 2 C pz + 6 0.378177 1 C s 25 0.378206 2 C s + + Vector 82 Occ=0.000000D+00 E= 6.263342D-01 + MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.984830 7 C px 76 0.985120 8 C px + 53 -0.693156 7 C px 72 -0.693242 8 C px + 60 0.527589 7 C s 79 0.527143 8 C s + 98 -0.453164 9 F s 117 -0.453173 10 F s + 136 -0.453149 11 F s 155 -0.453141 12 F s + + Vector 83 Occ=0.000000D+00 E= 6.879606D-01 + MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.946929 7 C pz 78 -1.947378 8 C pz + 56 1.060225 7 C s 75 1.060098 8 C s + 98 -0.661996 9 F s 117 -0.661993 10 F s + 136 -0.662276 11 F s 155 -0.662277 12 F s + 60 0.583695 7 C s 79 0.585436 8 C s + + Vector 84 Occ=0.000000D+00 E= 7.073313D-01 + MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.847926 7 C s 79 -5.847912 8 C s + 63 -1.376050 7 C pz 82 -1.376216 8 C pz + 57 1.205183 7 C px 76 -1.204990 8 C px + 7 -1.123248 1 C px 26 1.123358 2 C px + 11 0.702337 1 C px 30 -0.702383 2 C px + + Vector 85 Occ=0.000000D+00 E= 7.279669D-01 + MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848106 1 C px 26 0.848004 2 C px + 10 0.779105 1 C s 29 0.779573 2 C s + 3 -0.691430 1 C px 22 -0.691362 2 C px + 98 0.679163 9 F s 117 0.679161 10 F s + 136 0.679172 11 F s 155 0.679180 12 F s + + Vector 86 Occ=0.000000D+00 E= 7.469321D-01 + MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.831185 3 H s 44 -1.831187 4 H s + 47 -1.831077 5 H s 50 1.831076 6 H s + 12 -1.519746 1 C py 31 -1.519568 2 C py + 8 1.100430 1 C py 27 1.100582 2 C py + 4 -0.668876 1 C py 23 -0.668892 2 C py + + Vector 87 Occ=0.000000D+00 E= 7.958314D-01 + MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 11.257949 7 C s 79 -11.257894 8 C s + 10 -2.675368 1 C s 29 2.675292 2 C s + 63 -2.591019 7 C pz 82 -2.590973 8 C pz + 57 -1.757806 7 C px 76 1.757706 8 C px + 59 1.131365 7 C pz 78 1.131327 8 C pz + + Vector 88 Occ=0.000000D+00 E= 8.209632D-01 + MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.514547 9 F s 117 2.514546 10 F s + 136 2.514754 11 F s 155 -2.514751 12 F s + 58 2.479502 7 C py 77 2.479856 8 C py + 100 0.933972 9 F py 119 0.933970 10 F py + 138 0.934036 11 F py 157 0.934032 12 F py + + Vector 89 Occ=0.000000D+00 E= 8.310376D-01 + MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.841605 1 C s 29 -3.841671 2 C s + 9 -2.192967 1 C pz 28 -2.192958 2 C pz + 41 -1.377545 3 H s 44 -1.377544 4 H s + 47 1.377575 5 H s 50 1.377574 6 H s + 60 -1.065984 7 C s 79 1.065965 8 C s + + Vector 90 Occ=0.000000D+00 E= 8.917944D-01 + MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.401721 7 C pz 78 6.401720 8 C pz + 56 -3.072027 7 C s 75 3.071690 8 C s + 10 2.399912 1 C s 29 -2.400056 2 C s + 98 -2.351061 9 F s 117 -2.351077 10 F s + 136 2.351121 11 F s 155 2.351131 12 F s + + Vector 91 Occ=0.000000D+00 E= 9.012184D-01 + MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.427537 3 H s 43 -1.427541 4 H s + 46 -1.427779 5 H s 49 1.427778 6 H s + 8 -0.921058 1 C py 27 -0.921388 2 C py + 39 -0.501535 3 H s 42 0.501537 4 H s + 45 0.501555 5 H s 48 -0.501555 6 H s + + Vector 92 Occ=0.000000D+00 E= 9.685009D-01 + MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508676 1 C s 29 2.508271 2 C s + 56 2.425472 7 C s 75 2.425969 8 C s + 6 -2.264059 1 C s 25 -2.264238 2 C s + 2 1.215960 1 C s 21 1.215990 2 C s + 41 -0.903997 3 H s 44 -0.903987 4 H s + + Vector 93 Occ=0.000000D+00 E= 9.758118D-01 + MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.165508 1 C py 27 -4.165404 2 C py + 12 3.786203 1 C py 31 -3.786209 2 C py + 40 -2.735954 3 H s 43 2.735956 4 H s + 46 -2.735845 5 H s 49 2.735843 6 H s + 41 -2.203096 3 H s 44 2.203101 4 H s + + Vector 94 Occ=0.000000D+00 E= 1.035473D+00 + MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.855289 7 C s 75 3.856112 8 C s + 52 -1.211333 7 C s 59 1.211435 7 C pz + 71 -1.211454 8 C s 78 -1.210980 8 C pz + 10 -1.082472 1 C s 29 -1.082880 2 C s + 6 1.044062 1 C s 25 1.044202 2 C s + + Vector 95 Occ=0.000000D+00 E= 1.061721D+00 + MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.076226 7 C py 77 -8.076122 8 C py + 98 -5.033510 9 F s 117 5.033500 10 F s + 136 -5.033430 11 F s 155 5.033419 12 F s + 100 1.697466 9 F py 119 1.697463 10 F py + 138 -1.697440 11 F py 157 -1.697436 12 F py + + Vector 96 Occ=0.000000D+00 E= 1.072556D+00 + MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.293564 1 C s 29 2.297843 2 C s + 40 -1.646441 3 H s 43 -1.646434 4 H s + 46 -1.646801 5 H s 49 -1.646799 6 H s + 56 1.479936 7 C s 75 1.480152 8 C s + 60 -1.413501 7 C s 79 -1.416164 8 C s + + Vector 97 Occ=0.000000D+00 E= 1.113360D+00 + MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 21.861609 1 C s 29 -21.861220 2 C s + 60 -14.695423 7 C s 79 14.695178 8 C s + 13 -4.617647 1 C pz 32 -4.617656 2 C pz + 63 3.018473 7 C pz 82 3.018408 8 C pz + 6 2.048888 1 C s 25 -2.048710 2 C s + + Vector 98 Occ=0.000000D+00 E= 1.174350D+00 + MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.633001 1 C s 29 -10.632901 2 C s + 6 -5.197349 1 C s 25 5.197299 2 C s + 56 3.720835 7 C s 75 -3.720670 8 C s + 60 3.398175 7 C s 79 -3.398195 8 C s + 13 -2.690345 1 C pz 32 -2.690353 2 C pz + + Vector 99 Occ=0.000000D+00 E= 1.193789D+00 + MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.156035 7 C s 75 -8.155644 8 C s + 60 -3.141865 7 C s 79 3.141837 8 C s + 6 2.661664 1 C s 25 -2.661612 2 C s + 59 -1.586900 7 C pz 78 -1.587032 8 C pz + 52 -1.564178 7 C s 71 1.564066 8 C s + + Vector 100 Occ=0.000000D+00 E= 1.214424D+00 + MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.834820 7 C dxz 85 -0.834855 8 C dxz + 103 -0.312126 9 F dxy 122 0.312129 10 F dxy + 141 0.312142 11 F dxy 160 -0.312142 12 F dxy + 56 0.218018 7 C s 99 -0.218744 9 F px + 118 -0.218747 10 F px 137 -0.218734 11 F px + + Vector 101 Occ=0.000000D+00 E= 1.250927D+00 + MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.744969 7 C dxy 84 0.745157 8 C dxy + 95 0.263261 9 F px 104 -0.262745 9 F dxz + 114 -0.263261 10 F px 123 0.262745 10 F dxz + 133 -0.263395 11 F px 142 -0.262835 11 F dxz + 152 0.263397 12 F px 161 0.262836 12 F dxz + + Vector 102 Occ=0.000000D+00 E= 1.263003D+00 + MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.510754 1 C py 31 -3.510747 2 C py + 41 -2.574786 3 H s 44 2.574785 4 H s + 47 -2.574792 5 H s 50 2.574793 6 H s + 8 -1.702064 1 C py 27 1.702072 2 C py + 39 0.710839 3 H s 42 -0.710838 4 H s + + Vector 103 Occ=0.000000D+00 E= 1.330528D+00 + MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.545513 7 C dxy 84 -0.545279 8 C dxy + 95 0.418491 9 F px 114 -0.418493 10 F px + 133 0.418429 11 F px 152 -0.418428 12 F px + 8 -0.375995 1 C py 27 0.375991 2 C py + 91 -0.333123 9 F px 110 0.333123 10 F px + + Vector 104 Occ=0.000000D+00 E= 1.449628D+00 + MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068968 1 C dxz 35 -1.068986 2 C dxz + 3 0.167184 1 C px 22 0.167179 2 C px + 10 -0.098751 1 C s 29 -0.098715 2 C s + 63 -0.099145 7 C pz 82 0.099130 8 C pz + 56 -0.095684 7 C s 75 -0.095670 8 C s + + Vector 105 Occ=0.000000D+00 E= 1.470339D+00 + MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.920897 1 C s 29 0.921025 2 C s + 96 -0.823392 9 F py 115 0.823391 10 F py + 134 0.823471 11 F py 153 -0.823465 12 F py + 59 -0.714267 7 C pz 78 0.714597 8 C pz + 60 -0.583664 7 C s 79 -0.584446 8 C s + + Vector 106 Occ=0.000000D+00 E= 1.501630D+00 + MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.622143 9 F px 114 -0.622146 10 F px + 133 -0.622257 11 F px 152 0.622252 12 F px + 15 0.460610 1 C dxy 34 0.460635 2 C dxy + 91 -0.370464 9 F px 110 0.370465 10 F px + 129 0.370520 11 F px 148 -0.370517 12 F px + + Vector 107 Occ=0.000000D+00 E= 1.532950D+00 + MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.043970 1 C dxy 34 1.044014 2 C dxy + 95 -0.265879 9 F px 114 0.265881 10 F px + 133 0.265946 11 F px 152 -0.265944 12 F px + 96 0.215552 9 F py 115 0.215549 10 F py + 134 0.215611 11 F py 153 0.215610 12 F py + + Vector 108 Occ=0.000000D+00 E= 1.558614D+00 + MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.400758 7 C py 77 -1.401002 8 C py + 98 -0.937791 9 F s 117 0.937777 10 F s + 136 -0.938225 11 F s 155 0.938227 12 F s + 97 0.784882 9 F pz 116 -0.784890 10 F pz + 135 -0.785280 11 F pz 154 0.785271 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.583805D+00 + MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.618360 9 F pz 116 -0.618366 10 F pz + 135 0.617895 11 F pz 154 -0.617876 12 F pz + 100 0.565402 9 F py 119 0.565400 10 F py + 138 0.565041 11 F py 157 0.565043 12 F py + 98 -0.561981 9 F s 117 0.561972 10 F s + + Vector 110 Occ=0.000000D+00 E= 1.587885D+00 + MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.759273 9 F px 114 0.759226 10 F px + 133 0.760470 11 F px 152 0.760434 12 F px + 99 -0.554097 9 F px 118 -0.554063 10 F px + 137 -0.555041 11 F px 156 -0.555013 12 F px + 29 -0.531055 2 C s 10 -0.522912 1 C s + + Vector 111 Occ=0.000000D+00 E= 1.590635D+00 + MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.962035 7 C s 79 -3.962347 8 C s + 10 3.379543 1 C s 29 -3.378811 2 C s + 63 -1.744760 7 C pz 82 -1.745525 8 C pz + 6 0.815372 1 C s 25 -0.815398 2 C s + 101 0.741560 9 F pz 120 0.741562 10 F pz + + Vector 112 Occ=0.000000D+00 E= 1.592356D+00 + MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.631552 9 F px 114 -0.631623 10 F px + 133 0.631432 11 F px 152 -0.631459 12 F px + 12 -0.527697 1 C py 31 0.527680 2 C py + 99 -0.472329 9 F px 118 0.472384 10 F px + 137 -0.472276 11 F px 156 0.472291 12 F px + + Vector 113 Occ=0.000000D+00 E= 1.605034D+00 + MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.784104 7 C s 79 -5.783859 8 C s + 10 -3.145797 1 C s 29 3.145288 2 C s + 63 -1.758323 7 C pz 82 -1.758308 8 C pz + 61 1.469912 7 C px 80 -1.469615 8 C px + 13 0.782927 1 C pz 32 0.782978 2 C pz + + Vector 114 Occ=0.000000D+00 E= 1.612420D+00 + MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.754768 7 C pz 82 -0.753505 8 C pz + 97 0.679735 9 F pz 116 0.679749 10 F pz + 135 -0.679368 11 F pz 154 -0.679342 12 F pz + 59 -0.665797 7 C pz 78 0.666025 8 C pz + 101 -0.431300 9 F pz 120 -0.431296 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.619384D+00 + MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.342824 9 F s 117 -1.342776 10 F s + 136 -1.343366 11 F s 155 1.343315 12 F s + 58 -0.975674 7 C py 77 -0.976349 8 C py + 96 -0.733732 9 F py 115 -0.733717 10 F py + 134 -0.733965 11 F py 153 -0.733957 12 F py + + Vector 116 Occ=0.000000D+00 E= 1.657274D+00 + MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.889776 7 C pz 82 -0.890312 8 C pz + 59 0.698192 7 C pz 78 -0.697659 8 C pz + 101 -0.536500 9 F pz 120 -0.536502 10 F pz + 139 0.536497 11 F pz 158 0.536501 12 F pz + 97 0.523499 9 F pz 116 0.523480 10 F pz + + Vector 117 Occ=0.000000D+00 E= 1.673751D+00 + MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.670199 7 C py 77 -2.670034 8 C py + 98 -2.098085 9 F s 117 2.098130 10 F s + 136 -2.097920 11 F s 155 2.097865 12 F s + 62 1.941903 7 C py 81 -1.941771 8 C py + 96 0.920711 9 F py 115 0.920732 10 F py + + Vector 118 Occ=0.000000D+00 E= 1.687456D+00 + MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.411227 7 C s 79 -16.411362 8 C s + 63 -3.772658 7 C pz 82 -3.772510 8 C pz + 59 2.448090 7 C pz 78 2.448332 8 C pz + 98 -2.293476 9 F s 117 -2.293452 10 F s + 136 2.293626 11 F s 155 2.293658 12 F s + + Vector 119 Occ=0.000000D+00 E= 1.705711D+00 + MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.890364 7 C s 79 -9.890407 8 C s + 10 -4.435888 1 C s 29 4.435865 2 C s + 63 -2.189423 7 C pz 82 -2.189400 8 C pz + 59 1.019226 7 C pz 78 1.019312 8 C pz + 98 -0.973713 9 F s 117 -0.973681 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.767181D+00 + MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.251329 7 C py 81 -1.251199 8 C py + 94 0.843851 9 F s 113 -0.843854 10 F s + 132 0.843159 11 F s 151 -0.843157 12 F s + 98 -0.661810 9 F s 117 0.661835 10 F s + 136 -0.660268 11 F s 155 0.660280 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.780258D+00 + MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.489160 9 F s 117 -1.487935 10 F s + 136 -1.488395 11 F s 155 1.489657 12 F s + 58 -1.010733 7 C py 77 -1.010520 8 C py + 94 -0.719925 9 F s 113 0.719696 10 F s + 132 0.720577 11 F s 151 -0.720809 12 F s + + Vector 122 Occ=0.000000D+00 E= 1.780628D+00 + MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.221982 7 C s 75 2.222506 8 C s + 98 -1.459027 9 F s 117 -1.460307 10 F s + 136 -1.460452 11 F s 155 -1.459191 12 F s + 60 1.038072 7 C s 79 1.038013 8 C s + 59 1.014776 7 C pz 78 -1.014690 8 C pz + + Vector 123 Occ=0.000000D+00 E= 1.798198D+00 + MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.632970 9 F dxy 122 0.632973 10 F dxy + 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy + 104 -0.593279 9 F dxz 123 0.593299 10 F dxz + 142 0.594221 11 F dxz 161 -0.594247 12 F dxz + 15 0.047359 1 C dxy 34 -0.047324 2 C dxy + + Vector 124 Occ=0.000000D+00 E= 1.806119D+00 + MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.701287 7 C s 75 1.701826 8 C s + 98 -1.101479 9 F s 117 -1.101482 10 F s + 136 -1.101835 11 F s 155 -1.101846 12 F s + 60 0.841381 7 C s 79 0.843277 8 C s + 59 0.828979 7 C pz 78 -0.829102 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.809854D+00 + MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.653985 9 F dxy 122 0.653962 10 F dxy + 141 0.652917 11 F dxy 160 0.652933 12 F dxy + 104 -0.571947 9 F dxz 123 0.571878 10 F dxz + 142 -0.570898 11 F dxz 161 0.570963 12 F dxz + 99 -0.102988 9 F px 118 0.103011 10 F px + + Vector 126 Occ=0.000000D+00 E= 1.821824D+00 + MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268169 1 C dxy 34 -1.268118 2 C dxy + 62 -0.363166 7 C py 81 0.363165 8 C py + 94 -0.114022 9 F s 113 0.114025 10 F s + 132 -0.114063 11 F s 151 0.114059 12 F s + 100 0.104015 9 F py 119 0.104013 10 F py + + Vector 127 Occ=0.000000D+00 E= 1.833413D+00 + MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.172248 7 C s 79 -9.171839 8 C s + 56 2.006682 7 C s 75 -2.005803 8 C s + 10 -1.944030 1 C s 29 1.943906 2 C s + 98 -1.684857 9 F s 117 -1.684867 10 F s + 136 1.684291 11 F s 155 1.684306 12 F s + + Vector 128 Occ=0.000000D+00 E= 1.889633D+00 + MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772892 1 C s 25 0.772945 2 C s + 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx + 10 -0.599820 1 C s 29 -0.599972 2 C s + 17 0.531213 1 C dyy 36 0.531228 2 C dyy + 39 -0.403513 3 H s 42 -0.403513 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.905770D+00 + MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.262469 9 F s 113 -1.262470 10 F s + 132 -1.262448 11 F s 151 1.262445 12 F s + 68 -0.910550 7 C dyz 87 0.910628 8 C dyz + 58 -0.654300 7 C py 77 -0.654556 8 C py + 90 -0.389480 9 F s 109 0.389481 10 F s + + Vector 130 Occ=0.000000D+00 E= 1.947268D+00 + MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962895 9 F s 117 -0.962880 10 F s + 136 0.966090 11 F s 155 -0.966113 12 F s + 58 -0.788318 7 C py 77 0.789204 8 C py + 106 0.612565 9 F dyz 125 0.612568 10 F dyz + 144 0.614618 11 F dyz 163 0.614614 12 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.950533D+00 + MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.098694 7 C s 79 -1.098677 8 C s + 57 -0.767029 7 C px 76 0.767029 8 C px + 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz + 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz + 66 0.520461 7 C dxz 85 0.520406 8 C dxz + + Vector 132 Occ=0.000000D+00 E= 1.953891D+00 + MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.144858 9 F s 113 -1.144860 10 F s + 132 -1.143420 11 F s 151 1.143420 12 F s + 98 -1.012967 9 F s 117 1.012975 10 F s + 136 1.009920 11 F s 155 -1.009927 12 F s + 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz + + Vector 133 Occ=0.000000D+00 E= 1.985203D+00 + MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.578986 7 C s 79 -10.579172 8 C s + 59 4.213583 7 C pz 78 4.213308 8 C pz + 56 -3.344209 7 C s 75 3.344224 8 C s + 63 -2.265624 7 C pz 82 -2.265641 8 C pz + 98 -1.979255 9 F s 117 -1.979256 10 F s + + Vector 134 Occ=0.000000D+00 E= 2.019930D+00 + MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.352900 9 F s 113 1.352899 10 F s + 132 1.352832 11 F s 151 1.352836 12 F s + 98 -0.776883 9 F s 117 -0.776878 10 F s + 136 -0.776443 11 F s 155 -0.776443 12 F s + 59 -0.761279 7 C pz 78 0.762701 8 C pz + + Vector 135 Occ=0.000000D+00 E= 2.041102D+00 + MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.178204 1 C dyz 37 -1.178230 2 C dyz + 39 -0.574306 3 H s 42 0.574306 4 H s + 45 0.574313 5 H s 48 -0.574313 6 H s + 41 0.557171 3 H s 44 -0.557171 4 H s + 47 -0.557178 5 H s 50 0.557179 6 H s + + Vector 136 Occ=0.000000D+00 E= 2.123352D+00 + MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz + 9 0.564426 1 C pz 28 -0.564436 2 C pz + 17 0.539552 1 C dyy 36 0.539563 2 C dyy + 2 0.444725 1 C s 21 0.444712 2 C s + 5 -0.315241 1 C pz 24 0.315225 2 C pz + + Vector 137 Occ=0.000000D+00 E= 2.157775D+00 + MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 23.018527 7 C s 79 -23.019161 8 C s + 63 -5.015816 7 C pz 82 -5.016018 8 C pz + 10 -4.159008 1 C s 29 4.159209 2 C s + 59 -2.337920 7 C pz 78 -2.337971 8 C pz + 94 2.339422 9 F s 113 2.339412 10 F s + + Vector 138 Occ=0.000000D+00 E= 2.182642D+00 + MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.189153 9 F s 113 -1.189221 10 F s + 132 -1.189333 11 F s 151 1.189319 12 F s + 58 -0.751205 7 C py 77 -0.751425 8 C py + 90 -0.548599 9 F s 109 0.548625 10 F s + 128 0.548663 11 F s 147 -0.548656 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.196309D+00 + MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.901962 9 F s 113 1.901931 10 F s + 132 1.901024 11 F s 151 1.901050 12 F s + 60 1.699066 7 C s 79 1.690251 8 C s + 98 -1.526842 9 F s 117 -1.526837 10 F s + 136 -1.526232 11 F s 155 -1.526238 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.255613D+00 + MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.794620 9 F dxy 122 -0.794621 10 F dxy + 141 -0.794637 11 F dxy 160 0.794636 12 F dxy + 66 0.766856 7 C dxz 85 -0.766946 8 C dxz + 104 0.332056 9 F dxz 123 0.332057 10 F dxz + 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz + + Vector 141 Occ=0.000000D+00 E= 2.290688D+00 + MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.509930 7 C py 77 -3.509851 8 C py + 94 -2.129103 9 F s 113 2.129101 10 F s + 132 -2.128945 11 F s 151 2.128954 12 F s + 62 -0.636639 7 C py 81 0.636620 8 C py + 90 0.633694 9 F s 109 -0.633694 10 F s + + Vector 142 Occ=0.000000D+00 E= 2.313738D+00 + MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.915282 1 C s 29 -4.915268 2 C s + 60 -1.414650 7 C s 79 1.414644 8 C s + 6 -1.399693 1 C s 25 1.399677 2 C s + 13 -0.910598 1 C pz 32 -0.910603 2 C pz + 14 0.706124 1 C dxx 33 -0.706108 2 C dxx + + Vector 143 Occ=0.000000D+00 E= 2.360121D+00 + MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070341 7 C dxy 84 1.070441 8 C dxy + 103 0.587153 9 F dxy 104 0.588149 9 F dxz + 122 0.587150 10 F dxy 123 -0.588148 10 F dxz + 141 0.587191 11 F dxy 142 0.588188 11 F dxz + 160 0.587192 12 F dxy 161 -0.588189 12 F dxz + + Vector 144 Occ=0.000000D+00 E= 2.386280D+00 + MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.135083 7 C s 75 -2.135043 8 C s + 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz + 59 -1.203389 7 C pz 78 -1.203395 8 C pz + 60 -0.919061 7 C s 79 0.919054 8 C s + 10 0.776995 1 C s 29 -0.776992 2 C s + + Vector 145 Occ=0.000000D+00 E= 2.418532D+00 + MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 5.979144 7 C s 75 -5.979052 8 C s + 59 -3.930000 7 C pz 78 -3.930016 8 C pz + 60 2.886590 7 C s 79 -2.886605 8 C s + 63 -0.859489 7 C pz 82 -0.859500 8 C pz + 10 -0.815306 1 C s 29 0.815311 2 C s + + Vector 146 Occ=0.000000D+00 E= 2.654044D+00 + MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.316813 7 C dxy 84 -1.316729 8 C dxy + 103 0.562148 9 F dxy 122 0.562253 10 F dxy + 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy + 104 0.533004 9 F dxz 123 -0.533020 10 F dxz + 142 -0.532978 11 F dxz 161 0.532963 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.654898D+00 + MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.480793 7 C dxz 85 1.480747 8 C dxz + 60 -0.937109 7 C s 79 0.937113 8 C s + 10 0.744506 1 C s 29 -0.744501 2 C s + 103 0.651450 9 F dxy 122 -0.651360 10 F dxy + 141 0.651322 11 F dxy 160 -0.651413 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.712437D+00 + MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.683040 1 C dyz 37 1.683022 2 C dyz + 12 -1.160604 1 C py 31 1.160598 2 C py + 41 0.823942 3 H s 44 -0.823943 4 H s + 47 0.823936 5 H s 50 -0.823936 6 H s + 39 -0.495002 3 H s 42 0.495002 4 H s + + Vector 149 Occ=0.000000D+00 E= 2.744277D+00 + MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.688916 1 C s 25 -2.688913 2 C s + 60 -2.602884 7 C s 79 2.602884 8 C s + 9 -1.574428 1 C pz 28 -1.574422 2 C pz + 19 1.155426 1 C dzz 38 -1.155415 2 C dzz + 5 -0.787625 1 C pz 24 -0.787629 2 C pz + + Vector 150 Occ=0.000000D+00 E= 2.771944D+00 + MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.614207 7 C s 75 1.614169 8 C s + 59 0.870492 7 C pz 78 -0.870568 8 C pz + 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy + 94 -0.557138 9 F s 113 -0.557143 10 F s + 132 -0.557147 11 F s 151 -0.557153 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.855472D+00 + MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.022237 7 C py 77 -4.022307 8 C py + 94 -1.633500 9 F s 113 1.633503 10 F s + 132 -1.633526 11 F s 151 1.633529 12 F s + 98 -1.511976 9 F s 117 1.511978 10 F s + 136 -1.512042 11 F s 155 1.512041 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.098305D+00 + MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.142258 7 C s 75 2.142831 8 C s + 94 -1.672583 9 F s 113 -1.672586 10 F s + 132 -1.672816 11 F s 151 -1.672795 12 F s + 59 1.045494 7 C pz 78 -1.045651 8 C pz + 96 0.917149 9 F py 115 -0.917152 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.129736D+00 + MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.394014 7 C py 77 1.394107 8 C py + 68 1.256969 7 C dyz 87 -1.257149 8 C dyz + 94 -1.194291 9 F s 113 1.194275 10 F s + 132 1.194312 11 F s 151 -1.194330 12 F s + 54 0.934321 7 C py 73 0.934340 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.235134D+00 + MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.943437 7 C s 75 -1.943439 8 C s + 59 -1.874344 7 C pz 78 -1.874337 8 C pz + 69 -0.963282 7 C dzz 88 0.963254 8 C dzz + 67 0.904121 7 C dyy 86 -0.904080 8 C dyy + 106 -0.580882 9 F dyz 125 0.580884 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.266477D+00 + MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.141982 7 C s 75 -3.141675 8 C s + 60 -2.586503 7 C s 79 2.586448 8 C s + 59 1.637520 7 C pz 78 1.637362 8 C pz + 94 -1.583076 9 F s 113 -1.583075 10 F s + 132 1.582833 11 F s 151 1.582830 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.423695D+00 + MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.317062 7 C py 77 -3.316972 8 C py + 68 2.121018 7 C dyz 87 2.120925 8 C dyz + 98 -1.615817 9 F s 117 1.615816 10 F s + 136 -1.615758 11 F s 155 1.615760 12 F s + 94 -1.253559 9 F s 113 1.253560 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.178114D+00 + MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.108648 1 C s 21 2.108948 2 C s + 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy + 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx + 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz + 6 1.204730 1 C s 25 1.205078 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.274504D+00 + MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.841480 7 C s 79 -2.841483 8 C s + 6 -2.241209 1 C s 25 2.241031 2 C s + 2 -1.959988 1 C s 21 1.959667 2 C s + 19 1.712833 1 C dzz 38 -1.712645 2 C dzz + 17 1.285819 1 C dyy 36 -1.285619 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.312515D+00 + MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846112 7 C s 71 1.846190 8 C s + 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy + 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz + 56 1.331148 7 C s 75 1.331263 8 C s + 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.731616D+00 + MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.829241 7 C s 79 -7.829230 8 C s + 56 -2.057051 7 C s 75 2.056982 8 C s + 69 1.901490 7 C dzz 88 -1.901406 8 C dzz + 10 -1.714960 1 C s 29 1.714948 2 C s + 67 1.671976 7 C dyy 86 -1.671879 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.471110D+00 + MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.825445 9 F s 113 -6.825463 10 F s + 132 -6.825585 11 F s 151 6.825566 12 F s + 102 -1.939257 9 F dxx 121 1.939261 10 F dxx + 140 1.939286 11 F dxx 159 -1.939282 12 F dxx + 90 -1.866249 9 F s 109 1.866254 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.662939D+00 + MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.683767 9 F s 113 7.683749 10 F s + 132 7.684067 11 F s 151 7.684080 12 F s + 98 -2.773469 9 F s 117 -2.773465 10 F s + 136 -2.773585 11 F s 155 -2.773588 12 F s + 60 2.754916 7 C s 79 2.756196 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.042499D+00 + MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.217589 7 C s 79 -31.217483 8 C s + 94 7.798360 9 F s 113 7.798366 10 F s + 132 -7.798059 11 F s 151 -7.798055 12 F s + 63 -6.747226 7 C pz 82 -6.747206 8 C pz + 10 -5.058821 1 C s 29 5.058790 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.793959D+00 + MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.740394 9 F s 113 -9.740391 10 F s + 132 9.740313 11 F s 151 -9.740318 12 F s + 58 -6.157235 7 C py 77 6.157227 8 C py + 90 -2.559480 9 F s 109 2.559480 10 F s + 128 -2.559459 11 F s 147 2.559460 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, 2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.782963 12 F s 127 0.607567 11 F s + 89 -0.044585 9 F s 108 -0.034078 10 F s + + Vector 2 Occ=1.000000D+00 E=-2.477979D+01 + MO Center= 1.0D+00, -2.7D-01, -1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.781302 11 F s 146 -0.606347 12 F s + 108 -0.068499 10 F s 89 0.051483 9 F s + + Vector 3 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, -7.4D-01, 1.4D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.903924 10 F s 89 0.405093 9 F s + 127 0.063039 11 F s + + Vector 4 Occ=1.000000D+00 E=-2.477975D+01 + MO Center= 1.0D+00, 7.4D-01, 1.4D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.903676 9 F s 108 -0.403036 10 F s + 146 0.067071 12 F s 127 -0.042715 11 F s + + Vector 5 Occ=1.000000D+00 E=-1.038818D+01 + MO Center= 1.0D+00, 2.0D-10, -3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.721221 8 C s 51 0.682579 7 C s + 71 0.035550 8 C s 52 0.033610 7 C s + + Vector 6 Occ=1.000000D+00 E=-1.038724D+01 + MO Center= 1.0D+00, -5.3D-10, 3.6D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.721533 7 C s 70 -0.682908 8 C s + 52 0.036231 7 C s 71 -0.034328 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.019843D+01 + MO Center= -3.0D+00, -6.5D-10, -1.9D-02, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.711744 2 C s 1 0.691856 1 C s + 21 0.035370 2 C s 2 0.034367 1 C s + Vector 8 Occ=1.000000D+00 E=-1.019750D+01 MO Center= -3.0D+00, -6.9D-10, 1.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.712027 1 C s 20 -0.692149 2 C s - + 1 0.712028 1 C s 20 -0.692149 2 C s + 2 0.035921 1 C s 21 -0.034933 2 C s + Vector 9 Occ=1.000000D+00 E=-1.327828D+00 MO Center= 1.0D+00, -1.0D-05, -2.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3356,7 +6092,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 0.236623 11 F s 147 0.236628 12 F s 94 0.211865 9 F s 113 0.211876 10 F s 132 0.212312 11 F s 151 0.212317 12 F s - + 52 0.132058 7 C s 71 0.132276 8 C s + Vector 10 Occ=1.000000D+00 E=-1.313836D+00 MO Center= 1.0D+00, -1.2D-05, 2.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3366,7 +6103,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.231379 7 C s 79 -0.231354 8 C s 94 0.219662 9 F s 113 0.219675 10 F s 132 -0.219235 11 F s 151 -0.219242 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.271450D+00 MO Center= 1.0D+00, 1.0D-05, -3.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3375,16 +6112,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 128 -0.259463 11 F s 147 0.259453 12 F s 94 0.224928 9 F s 113 -0.224915 10 F s 132 -0.225616 11 F s 151 0.225608 12 F s - + 54 0.113336 7 C py 73 0.113610 8 C py + Vector 12 Occ=1.000000D+00 E=-1.260931D+00 MO Center= 1.0D+00, 1.1D-05, 3.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.262946 9 F s 113 -0.262936 10 F s + 94 0.262946 9 F s 113 -0.262937 10 F s 132 0.262351 11 F s 151 -0.262347 12 F s 90 0.258539 9 F s 109 -0.258529 10 F s 128 0.257857 11 F s 147 -0.257852 12 F s - + 89 -0.116158 9 F s 108 0.116153 10 F s + Vector 13 Occ=1.000000D+00 E=-8.237073D-01 MO Center= 1.0D+00, -9.8D-07, -7.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3392,7 +6131,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 52 0.294962 7 C s 71 0.294992 8 C s 55 -0.208674 7 C pz 56 0.209657 7 C s 74 0.208667 8 C pz 75 0.209688 8 C s - + 51 -0.141495 7 C s 70 -0.141506 8 C s + 94 -0.122116 9 F s 113 -0.122117 10 F s + Vector 14 Occ=1.000000D+00 E=-7.713724D-01 MO Center= -3.0D+00, -6.9D-07, -3.5D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3400,17 +6141,19 @@ File balance: exchanges= 1 moved= 192 time= 4.3 2 0.310959 1 C s 21 0.310976 2 C s 6 0.236804 1 C s 25 0.236820 2 C s 1 -0.160853 1 C s 20 -0.160859 2 C s - + 5 -0.103700 1 C pz 24 0.103694 2 C pz + 39 0.083790 3 H s 42 0.083790 4 H s + Vector 15 Occ=1.000000D+00 E=-6.798886D-01 - MO Center= 1.0D+00, -5.8D-06, -5.0D-04, r^2= 3.5D+00 + MO Center= 1.0D+00, -5.8D-06, -5.1D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.263003 7 C s 79 -0.263009 8 C s + 60 0.263002 7 C s 79 -0.263009 8 C s 92 0.233573 9 F py 111 -0.233575 10 F py 130 0.233697 11 F py 149 -0.233695 12 F py 52 -0.195410 7 C s 71 0.195401 8 C s 56 -0.171914 7 C s 75 0.171901 8 C s - + Vector 16 Occ=1.000000D+00 E=-6.359637D-01 MO Center= 1.0D+00, -2.6D-05, 5.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3418,7 +6161,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 55 0.288038 7 C pz 74 -0.287976 8 C pz 92 -0.257601 9 F py 111 0.257610 10 F py 130 0.257502 11 F py 149 -0.257495 12 F py - + 96 -0.137750 9 F py 115 0.137755 10 F py + 134 0.137694 11 F py 153 -0.137690 12 F py + Vector 17 Occ=1.000000D+00 E=-6.286844D-01 MO Center= 1.0D+00, 2.4D-05, -7.8D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3428,7 +6173,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 131 -0.212402 11 F pz 150 0.212403 12 F pz 92 -0.169406 9 F py 111 -0.169395 10 F py 130 -0.169518 11 F py 149 -0.169530 12 F py - + Vector 18 Occ=1.000000D+00 E=-5.904370D-01 MO Center= -3.0D+00, -1.1D-06, -1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3436,7 +6181,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 6 0.250267 1 C s 25 -0.250258 2 C s 2 0.247557 1 C s 21 -0.247545 2 C s 5 0.172847 1 C pz 24 0.172875 2 C pz - + 39 0.146637 3 H s 42 0.146638 4 H s + 45 -0.146640 5 H s 48 -0.146639 6 H s + Vector 19 Occ=1.000000D+00 E=-5.855055D-01 MO Center= 1.0D+00, 4.5D-06, 7.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3446,7 +6193,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 130 0.216466 11 F py 149 0.216469 12 F py 93 -0.210666 9 F pz 112 0.210668 10 F pz 131 0.210537 11 F pz 150 -0.210537 12 F pz - + Vector 20 Occ=1.000000D+00 E=-5.726760D-01 MO Center= 1.0D+00, -5.3D-06, -6.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3456,7 +6203,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 53 0.245851 7 C px 72 0.245945 8 C px 95 0.156945 9 F px 114 0.156948 10 F px 133 0.157051 11 F px 152 0.157051 12 F px - + Vector 21 Occ=1.000000D+00 E=-5.297889D-01 MO Center= 1.0D+00, -1.2D-05, 6.6D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3466,7 +6213,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 95 0.189485 9 F px 114 0.189491 10 F px 133 -0.189402 11 F px 152 -0.189404 12 F px 53 0.153142 7 C px 72 -0.152996 8 C px - + Vector 22 Occ=1.000000D+00 E=-5.033956D-01 MO Center= 1.0D+00, -1.1D-05, -6.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3476,7 +6223,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.255689 7 C s 79 0.255676 8 C s 97 0.188154 9 F pz 116 0.188158 10 F pz 135 0.188266 11 F pz 154 0.188267 12 F pz - + Vector 23 Occ=1.000000D+00 E=-4.813879D-01 MO Center= 6.3D-01, 3.7D-06, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3485,13 +6232,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 -0.322415 11 F px 148 0.322409 12 F px 95 0.202642 9 F px 114 -0.202637 10 F px 133 -0.203454 11 F px 152 0.203450 12 F px - + 4 -0.100438 1 C py 23 -0.100451 2 C py + Vector 24 Occ=1.000000D+00 E=-4.787515D-01 - MO Center= -2.6D+00, 2.2D-07, -9.1D-04, r^2= 3.4D+00 + MO Center= -2.6D+00, 2.3D-07, -9.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318129 1 C py 23 0.318157 2 C py - + 39 0.148989 3 H s 42 -0.148989 4 H s + 45 -0.149003 5 H s 48 0.149003 6 H s + 8 0.118146 1 C py 27 0.118151 2 C py + 129 -0.103496 11 F px 148 0.103494 12 F px + Vector 25 Occ=1.000000D+00 E=-4.750339D-01 MO Center= 1.0D+00, 1.2D-05, 5.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3500,8 +6252,9 @@ File balance: exchanges= 1 moved= 192 time= 4.3 129 0.341003 11 F px 148 -0.341004 12 F px 95 0.217487 9 F px 114 -0.217483 10 F px 133 0.216591 11 F px 152 -0.216591 12 F px - - Vector 26 Occ=1.000000D+00 E=-4.715586D-01 + 99 0.039078 9 F px 118 -0.039078 10 F px + + Vector 26 Occ=1.000000D+00 E=-4.715585D-01 MO Center= 1.0D+00, -6.6D-05, -1.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -3510,7 +6263,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 93 -0.201932 9 F pz 112 0.201955 10 F pz 131 -0.202283 11 F pz 150 0.202245 12 F pz 96 0.171697 9 F py 115 0.171697 10 F py - + Vector 27 Occ=1.000000D+00 E=-4.670377D-01 MO Center= 1.0D+00, 6.9D-05, 7.3D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3520,7 +6273,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 97 0.198010 9 F pz 116 0.198003 10 F pz 135 -0.197888 11 F pz 154 -0.197906 12 F pz 55 -0.191844 7 C pz 74 0.191869 8 C pz - + Vector 28 Occ=1.000000D+00 E=-4.517897D-01 MO Center= 1.0D+00, 1.2D-05, 1.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3530,13 +6283,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 92 0.249142 9 F py 111 0.249139 10 F py 130 -0.248802 11 F py 149 -0.248801 12 F py 97 -0.160650 9 F pz 116 0.160640 10 F pz - + Vector 29 Occ=1.000000D+00 E=-4.314065D-01 MO Center= -3.0D+00, 8.0D-07, 4.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.416412 1 C pz 24 -0.416410 2 C pz - + 9 0.136690 1 C pz 28 -0.136694 2 C pz + 39 0.126357 3 H s 42 0.126357 4 H s + 45 0.126349 5 H s 48 0.126350 6 H s + 40 0.097553 3 H s 43 0.097553 4 H s + Vector 30 Occ=1.000000D+00 E=-3.655114D-01 MO Center= -3.0D+00, 9.7D-07, 8.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3546,14 +6303,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 45 0.197783 5 H s 48 -0.197783 6 H s 40 0.173414 3 H s 43 -0.173414 4 H s 46 0.173408 5 H s 49 -0.173408 6 H s - + Vector 31 Occ=1.000000D+00 E=-2.855279D-01 MO Center= -2.5D+00, 1.3D-07, -2.5D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.375726 1 C px 22 0.375742 2 C px 7 0.234197 1 C px 26 0.234209 2 C px - + 53 -0.125860 7 C px 72 -0.125875 8 C px + 57 -0.084107 7 C px 76 -0.084116 8 C px + 91 0.084460 9 F px 110 0.084460 10 F px + Vector 32 Occ=1.000000D+00 E=-2.724328D-01 MO Center= 5.3D-01, 9.4D-07, -3.9D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3563,18 +6323,18 @@ File balance: exchanges= 1 moved= 192 time= 4.3 91 -0.211409 9 F px 110 -0.211409 10 F px 129 -0.211414 11 F px 148 -0.211415 12 F px 95 -0.150723 9 F px 114 -0.150723 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.365856D-02 MO Center= -2.7D+00, 1.1D-07, -1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.081088 7 C s 79 -1.080837 8 C s + 60 1.081088 7 C s 79 -1.080836 8 C s 11 -0.766609 1 C px 30 0.766597 2 C px - 10 -0.694122 1 C s 29 0.693814 2 C s + 10 -0.694122 1 C s 29 0.693813 2 C s 7 -0.430948 1 C px 26 0.430933 2 C px 63 -0.365233 7 C pz 82 -0.365332 8 C pz - - Vector 34 Occ=0.000000D+00 E=-9.486857D-03 + + Vector 34 Occ=0.000000D+00 E=-9.486858D-03 MO Center= -8.8D-01, -8.4D-06, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -3583,27 +6343,27 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.656498 5 H s 50 -0.656486 6 H s 60 -0.646381 7 C s 79 -0.646433 8 C s 98 0.272180 9 F s 117 0.272179 10 F s - + Vector 35 Occ=0.000000D+00 E= 1.178439D-02 - MO Center= -8.6D-01, -4.2D-06, 5.3D-04, r^2= 1.5D+01 + MO Center= -8.6D-01, -4.1D-06, 5.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.680939 7 C s 79 -2.680714 8 C s - 10 2.568612 1 C s 29 -2.567652 2 C s - 41 -1.103110 3 H s 44 -1.102940 4 H s + 60 2.680938 7 C s 79 -2.680712 8 C s + 10 2.568619 1 C s 29 -2.567659 2 C s + 41 -1.103111 3 H s 44 -1.102940 4 H s 47 1.102523 5 H s 50 1.102338 6 H s - 63 -1.013949 7 C pz 82 -1.014119 8 C pz - + 63 -1.013948 7 C pz 82 -1.014119 8 C pz + Vector 36 Occ=0.000000D+00 E= 1.191958D-02 MO Center= -8.7D-01, 3.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.270229 3 H s 44 -1.270317 4 H s - 47 -1.270381 5 H s 50 1.270555 6 H s - 12 -0.502597 1 C py 31 -0.502725 2 C py + 41 1.270229 3 H s 44 -1.270318 4 H s + 47 -1.270380 5 H s 50 1.270556 6 H s + 12 -0.502597 1 C py 31 -0.502726 2 C py 62 0.367021 7 C py 81 0.367133 8 C py 58 0.272890 7 C py 77 0.272920 8 C py - + Vector 37 Occ=0.000000D+00 E= 1.372005D-02 MO Center= -6.8D-01, -4.6D-05, -5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3613,47 +6373,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 47 -0.785492 5 H s 50 -0.785411 6 H s 60 0.644245 7 C s 79 0.645372 8 C s 63 0.339198 7 C pz 82 -0.338837 8 C pz - - Vector 38 Occ=0.000000D+00 E= 1.465494D-02 + + Vector 38 Occ=0.000000D+00 E= 1.465495D-02 MO Center= -4.0D-01, 3.5D-07, 1.1D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.875548 1 C s 29 -1.875374 2 C s - 60 1.438633 7 C s 79 -1.438645 8 C s - 41 -0.660805 3 H s 44 -0.660824 4 H s - 47 0.660705 5 H s 50 0.660722 6 H s + 10 1.875551 1 C s 29 -1.875377 2 C s + 60 1.438631 7 C s 79 -1.438643 8 C s + 41 -0.660804 3 H s 44 -0.660824 4 H s + 47 0.660705 5 H s 50 0.660721 6 H s 63 -0.504512 7 C pz 82 -0.504531 8 C pz - - Vector 39 Occ=0.000000D+00 E= 3.302176D-02 + + Vector 39 Occ=0.000000D+00 E= 3.302175D-02 MO Center= -1.1D+00, 1.7D-05, -9.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.482593 3 H s 44 -1.482602 4 H s - 47 -1.482757 5 H s 50 1.482784 6 H s + 47 -1.482756 5 H s 50 1.482784 6 H s 12 -0.508423 1 C py 31 -0.508511 2 C py 62 -0.448519 7 C py 81 -0.448610 8 C py 58 -0.343462 7 C py 77 -0.343500 8 C py - + Vector 40 Occ=0.000000D+00 E= 4.352992D-02 MO Center= 3.5D-01, -2.1D-06, 2.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.226187 7 C s 79 -9.226329 8 C s - 10 -4.925596 1 C s 29 4.925383 2 C s - 63 -3.123492 7 C pz 82 -3.123450 8 C pz - 41 0.862882 3 H s 44 0.862867 4 H s + 60 9.226193 7 C s 79 -9.226335 8 C s + 10 -4.925603 1 C s 29 4.925390 2 C s + 63 -3.123493 7 C pz 82 -3.123452 8 C pz + 41 0.862881 3 H s 44 0.862866 4 H s 47 -0.862781 5 H s 50 -0.862757 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.242601D-02 MO Center= -2.5D+00, 3.2D-06, 1.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.797775 3 H s 44 -4.797773 4 H s 47 4.797653 5 H s 50 -4.797655 6 H s - 12 -3.477255 1 C py 31 3.477215 2 C py + 12 -3.477255 1 C py 31 3.477216 2 C py 62 0.755701 7 C py 81 -0.755693 8 C py 8 -0.251908 1 C py 27 0.251900 2 C py - + Vector 42 Occ=0.000000D+00 E= 7.002208D-02 MO Center= -8.6D-01, -1.7D-06, -1.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3663,7 +6423,7 @@ File balance: exchanges= 1 moved= 192 time= 4.3 10 0.482670 1 C s 29 0.481889 2 C s 61 -0.345980 7 C px 80 -0.346192 8 C px 41 -0.272867 3 H s 44 -0.272824 4 H s - + Vector 43 Occ=0.000000D+00 E= 7.944722D-02 MO Center= -2.2D+00, -6.0D-08, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3673,87 +6433,87 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 0.482404 7 C s 79 0.479608 8 C s 41 -0.456456 3 H s 44 -0.456467 4 H s 47 -0.456545 5 H s 50 -0.456558 6 H s - + Vector 44 Occ=0.000000D+00 E= 9.153324D-02 - MO Center= -1.4D+00, -3.7D-07, -5.0D-04, r^2= 1.6D+01 + MO Center= -1.4D+00, -3.8D-07, -5.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565867 1 C s 29 1.564535 2 C s - 79 1.082747 8 C s 60 1.070007 7 C s + 10 1.565866 1 C s 29 1.564536 2 C s + 79 1.082747 8 C s 60 1.070006 7 C s 41 -1.000912 3 H s 44 -1.000876 4 H s 47 -1.001107 5 H s 50 -1.001077 6 H s 61 -0.936962 7 C px 80 -0.937717 8 C px - + Vector 45 Occ=0.000000D+00 E= 9.346874D-02 - MO Center= 1.1D+00, -1.8D-07, -3.7D-04, r^2= 9.0D+00 + MO Center= 1.1D+00, -1.7D-07, -3.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.865512 7 C py 81 0.866778 8 C py 98 -0.539678 9 F s 117 0.539642 10 F s - 136 0.539946 11 F s 155 -0.539918 12 F s + 136 0.539946 11 F s 155 -0.539919 12 F s 54 -0.311364 7 C py 73 -0.311386 8 C py 94 0.306088 9 F s 113 -0.306101 10 F s - + Vector 46 Occ=0.000000D+00 E= 9.585173D-02 - MO Center= 5.1D-01, 4.2D-07, 3.8D-04, r^2= 2.0D+01 + MO Center= 5.1D-01, 4.3D-07, 3.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 3.540905 7 C py 81 -3.540568 8 C py + 62 3.540905 7 C py 81 -3.540567 8 C py 41 -1.889765 3 H s 44 1.889795 4 H s 47 -1.889697 5 H s 50 1.889728 6 H s - 98 -0.842835 9 F s 117 0.842836 10 F s + 98 -0.842835 9 F s 117 0.842835 10 F s 136 -0.842620 11 F s 155 0.842613 12 F s - + Vector 47 Occ=0.000000D+00 E= 9.999843D-02 MO Center= -8.6D-01, -7.3D-07, -7.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.729213 7 C pz 82 -1.734460 8 C pz + 63 1.729212 7 C pz 82 -1.734460 8 C pz 13 -1.104513 1 C pz 32 1.104592 2 C pz 10 -0.738008 1 C s 29 -0.737866 2 C s - 60 0.732737 7 C s 79 0.713074 8 C s + 60 0.732739 7 C s 79 0.713072 8 C s 11 -0.423138 1 C px 30 -0.422832 2 C px - - Vector 48 Occ=0.000000D+00 E= 1.060399D-01 - MO Center= 6.6D-01, -1.6D-07, 1.0D-03, r^2= 1.3D+01 + + Vector 48 Occ=0.000000D+00 E= 1.060398D-01 + MO Center= 6.6D-01, -1.7D-07, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 35.756816 7 C s 79 -35.756773 8 C s - 63 -9.531474 7 C pz 82 -9.530098 8 C pz - 10 2.762047 1 C s 29 -2.760837 2 C s - 13 -1.123412 1 C pz 32 -1.124207 2 C pz + 60 35.756831 7 C s 79 -35.756788 8 C s + 63 -9.531477 7 C pz 82 -9.530101 8 C pz + 10 2.762030 1 C s 29 -2.760820 2 C s + 13 -1.123406 1 C pz 32 -1.124201 2 C pz 56 1.113008 7 C s 75 -1.113126 8 C s - - Vector 49 Occ=0.000000D+00 E= 1.152132D-01 + + Vector 49 Occ=0.000000D+00 E= 1.152133D-01 MO Center= 2.4D-01, -4.5D-07, 2.6D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.142823 1 C s 29 -13.143215 2 C s - 13 -4.715709 1 C pz 32 -4.715513 2 C pz - 61 2.945977 7 C px 80 -2.945793 8 C px - 41 1.698157 3 H s 44 1.698151 4 H s - 47 -1.697935 5 H s 50 -1.697932 6 H s - + 10 13.142765 1 C s 29 -13.143157 2 C s + 13 -4.715687 1 C pz 32 -4.715491 2 C pz + 61 2.945978 7 C px 80 -2.945793 8 C px + 41 1.698150 3 H s 44 1.698144 4 H s + 47 -1.697928 5 H s 50 -1.697925 6 H s + Vector 50 Occ=0.000000D+00 E= 1.280629D-01 - MO Center= -2.4D+00, 4.8D-08, -4.8D-07, r^2= 1.8D+01 + MO Center= -2.4D+00, 4.8D-08, -5.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.465615 1 C s 29 -26.465234 2 C s - 13 -10.524411 1 C pz 32 -10.524338 2 C pz - 60 -8.371204 7 C s 79 8.371101 8 C s - 41 3.461558 3 H s 44 3.461551 4 H s - 47 -3.461702 5 H s 50 -3.461692 6 H s - + 10 26.465630 1 C s 29 -26.465248 2 C s + 13 -10.524418 1 C pz 32 -10.524345 2 C pz + 60 -8.371185 7 C s 79 8.371083 8 C s + 41 3.461562 3 H s 44 3.461554 4 H s + 47 -3.461705 5 H s 50 -3.461695 6 H s + Vector 51 Occ=0.000000D+00 E= 1.387799D-01 MO Center= -1.7D+00, -1.9D-05, -1.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.844566 1 C s 29 3.853011 2 C s + 10 3.844564 1 C s 29 3.853012 2 C s 41 -1.450824 3 H s 44 -1.450868 4 H s 47 -1.450659 5 H s 50 -1.450601 6 H s 6 -0.892175 1 C s 25 -0.892295 2 C s 60 -0.728205 7 C s 79 -0.726270 8 C s - + Vector 52 Occ=0.000000D+00 E= 1.449601D-01 MO Center= -2.9D+00, 1.8D-05, -1.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3763,39 +6523,39 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -2.496660 1 C py 31 -2.497292 2 C py 8 0.343084 1 C py 27 0.343104 2 C py 4 0.187772 1 C py 23 0.187792 2 C py - + Vector 53 Occ=0.000000D+00 E= 1.512523D-01 MO Center= -2.8D+00, -8.5D-07, 2.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.592194 1 C s 29 -11.591510 2 C s + 10 11.592218 1 C s 29 -11.591534 2 C s 11 3.297353 1 C px 30 -3.297220 2 C px - 61 2.789872 7 C px 80 -2.789702 8 C px - 13 -2.526300 1 C pz 32 -2.526366 2 C pz - 60 -2.446045 7 C s 79 2.445791 8 C s - - Vector 54 Occ=0.000000D+00 E= 1.668921D-01 - MO Center= -3.0D+00, -5.8D-06, 1.3D-04, r^2= 1.5D+01 + 61 2.789872 7 C px 80 -2.789701 8 C px + 13 -2.526308 1 C pz 32 -2.526373 2 C pz + 60 -2.446053 7 C s 79 2.445798 8 C s + + Vector 54 Occ=0.000000D+00 E= 1.668920D-01 + MO Center= -3.0D+00, -5.9D-06, 1.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.794969 1 C s 29 -28.794532 2 C s - 60 -13.288007 7 C s 79 13.287862 8 C s - 13 -6.469736 1 C pz 32 -6.469744 2 C pz - 63 3.732119 7 C pz 82 3.731959 8 C pz + 10 28.794971 1 C s 29 -28.794534 2 C s + 60 -13.288019 7 C s 79 13.287873 8 C s + 13 -6.469737 1 C pz 32 -6.469744 2 C pz + 63 3.732122 7 C pz 82 3.731962 8 C pz 41 -1.511647 3 H s 44 -1.511691 4 H s - + Vector 55 Occ=0.000000D+00 E= 1.813913D-01 MO Center= -3.0D+00, 6.6D-06, 6.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.547300 1 C py 31 -9.546972 2 C py - 41 -8.254071 3 H s 44 8.254062 4 H s - 47 -8.253694 5 H s 50 8.253701 6 H s + 12 9.547301 1 C py 31 -9.546973 2 C py + 41 -8.254072 3 H s 44 8.254062 4 H s + 47 -8.253695 5 H s 50 8.253701 6 H s 40 -0.247370 3 H s 43 0.247370 4 H s 46 -0.247184 5 H s 49 0.247184 6 H s - + Vector 56 Occ=0.000000D+00 E= 1.896281D-01 - MO Center= -2.5D+00, -9.1D-07, 1.1D-05, r^2= 6.9D+00 + MO Center= -2.5D+00, -9.8D-07, 1.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.123755 3 H s 43 -1.123758 4 H s @@ -3803,37 +6563,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.814674 1 C py 31 -0.816336 2 C py 8 -0.664209 1 C py 27 -0.664212 2 C py 41 0.608895 3 H s 44 -0.608894 4 H s - + Vector 57 Occ=0.000000D+00 E= 1.999215D-01 - MO Center= -6.8D-01, 6.6D-07, -6.4D-04, r^2= 9.5D+00 + MO Center= -6.8D-01, 7.3D-07, -6.4D-04, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.039152 7 C s 75 -1.039973 8 C s 6 0.981067 1 C s 25 0.981372 2 C s - 29 -0.793248 2 C s 10 -0.782630 1 C s + 29 -0.793249 2 C s 10 -0.782629 1 C s 40 -0.731648 3 H s 43 -0.731652 4 H s 46 -0.731859 5 H s 49 -0.731857 6 H s - + Vector 58 Occ=0.000000D+00 E= 2.086870D-01 - MO Center= 5.4D-01, 9.5D-07, -5.0D-03, r^2= 1.1D+01 + MO Center= 5.4D-01, 9.3D-07, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 47.635459 7 C s 79 -47.640689 8 C s - 63 -11.503126 7 C pz 82 -11.504086 8 C pz - 10 -8.792129 1 C s 29 8.782206 2 C s - 13 2.297439 1 C pz 32 2.301762 2 C pz - 61 -1.815831 7 C px 80 1.817869 8 C px - + 63 -11.503126 7 C pz 82 -11.504085 8 C pz + 10 -8.792130 1 C s 29 8.782206 2 C s + 13 2.297439 1 C pz 32 2.301763 2 C pz + 61 -1.815831 7 C px 80 1.817870 8 C px + Vector 59 Occ=0.000000D+00 E= 2.099853D-01 MO Center= 4.3D-01, 5.2D-06, 5.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.220692 2 C s 10 1.156727 1 C s - 60 0.904235 7 C s 41 -0.733116 3 H s + 29 1.220693 2 C s 10 1.156726 1 C s + 60 0.904238 7 C s 41 -0.733116 3 H s 44 -0.733140 4 H s 47 -0.730341 5 H s - 50 -0.730353 6 H s 79 0.540996 8 C s + 50 -0.730353 6 H s 79 0.540994 8 C s 13 0.508105 1 C pz 100 0.499847 9 F py - + Vector 60 Occ=0.000000D+00 E= 2.255355D-01 MO Center= 3.5D-01, -6.7D-06, -1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3843,17 +6603,17 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 0.606277 1 C py 31 0.606560 2 C py 41 -0.427414 3 H s 44 0.427412 4 H s 47 0.427612 5 H s 50 -0.427624 6 H s - + Vector 61 Occ=0.000000D+00 E= 2.486078D-01 - MO Center= 7.4D-02, -2.3D-07, 1.4D-04, r^2= 1.2D+01 + MO Center= 7.4D-02, -2.0D-07, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.870067 1 C s 29 -10.869959 2 C s - 13 -3.434052 1 C pz 32 -3.433971 2 C pz - 60 1.195965 7 C s 79 -1.196032 8 C s + 10 10.870068 1 C s 29 -10.869959 2 C s + 13 -3.434052 1 C pz 32 -3.433972 2 C pz + 60 1.195963 7 C s 79 -1.196030 8 C s 59 -1.172450 7 C pz 78 -1.172456 8 C pz - 41 0.904517 3 H s 44 0.904434 4 H s - + 41 0.904518 3 H s 44 0.904435 4 H s + Vector 62 Occ=0.000000D+00 E= 2.565121D-01 MO Center= 6.5D-01, -3.6D-06, -5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3863,47 +6623,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 12 -0.846884 1 C py 31 -0.846942 2 C py 101 -0.820433 9 F pz 120 0.820448 10 F pz 139 -0.820521 11 F pz 158 0.820531 12 F pz - + Vector 63 Occ=0.000000D+00 E= 2.791351D-01 MO Center= 1.1D+00, 3.1D-06, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.949716 7 C s 75 1.949640 8 C s - 29 1.745826 2 C s 10 1.734945 1 C s + 29 1.745828 2 C s 10 1.734943 1 C s 61 0.943605 7 C px 80 0.944813 8 C px 98 -0.829333 9 F s 117 -0.829330 10 F s 136 -0.829435 11 F s 155 -0.829419 12 F s - - Vector 64 Occ=0.000000D+00 E= 2.962665D-01 + + Vector 64 Occ=0.000000D+00 E= 2.962664D-01 MO Center= -2.4D-01, -4.5D-05, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -25.867587 7 C s 79 25.867473 8 C s - 10 24.749848 1 C s 29 -24.749194 2 C s - 63 6.640731 7 C pz 82 6.640777 8 C pz + 60 -25.867586 7 C s 79 25.867471 8 C s + 10 24.749848 1 C s 29 -24.749193 2 C s + 63 6.640731 7 C pz 82 6.640776 8 C pz 13 -5.800229 1 C pz 32 -5.800221 2 C pz 61 2.725058 7 C px 80 -2.724673 8 C px - + Vector 65 Occ=0.000000D+00 E= 2.975127D-01 - MO Center= 9.5D-01, 4.2D-05, 1.3D-04, r^2= 9.6D+00 + MO Center= 9.5D-01, 4.3D-05, 1.3D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.068718 7 C py 81 -1.068708 8 C py + 62 1.068718 7 C py 81 -1.068709 8 C py 99 0.830871 9 F px 118 -0.830808 10 F px 137 0.830748 11 F px 156 -0.830806 12 F px 100 -0.436676 9 F py 119 -0.436634 10 F py 138 0.436598 11 F py 157 0.436657 12 F py - + Vector 66 Occ=0.000000D+00 E= 3.228043D-01 MO Center= 1.0D+00, -1.6D-06, -2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583863 9 F py 119 1.583874 10 F py + 100 1.583863 9 F py 119 1.583873 10 F py 138 1.584191 11 F py 157 1.584199 12 F py 62 -1.244522 7 C py 81 -1.245315 8 C py 12 0.302428 1 C py 31 0.302679 2 C py 41 -0.223298 3 H s 44 0.223311 4 H s - + Vector 67 Occ=0.000000D+00 E= 3.338529D-01 MO Center= 9.1D-02, 4.8D-06, -7.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3913,37 +6673,37 @@ File balance: exchanges= 1 moved= 192 time= 4.3 60 -0.764166 7 C s 79 -0.763119 8 C s 40 -0.750442 3 H s 43 -0.750502 4 H s 46 -0.750467 5 H s 49 -0.750529 6 H s - + Vector 68 Occ=0.000000D+00 E= 3.349146D-01 - MO Center= 8.5D-01, -1.8D-06, 2.1D-04, r^2= 1.2D+01 + MO Center= 8.5D-01, -2.2D-06, 2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 4.333306 7 C py 81 -4.333087 8 C py 12 -1.453138 1 C py 31 1.453074 2 C py 100 -1.061241 9 F py 119 -1.061220 10 F py 138 1.061002 11 F py 157 1.060981 12 F py - 101 -1.016199 9 F pz 120 1.016282 10 F pz - + 101 -1.016198 9 F pz 120 1.016283 10 F pz + Vector 69 Occ=0.000000D+00 E= 3.515605D-01 MO Center= 6.9D-01, -2.4D-06, -1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.129363 7 C pz 82 -2.126872 8 C pz - 79 1.349089 8 C s 60 1.330880 7 C s - 29 -1.143424 2 C s 10 -1.103997 1 C s + 63 2.129364 7 C pz 82 -2.126872 8 C pz + 79 1.349093 8 C s 60 1.330875 7 C s + 29 -1.143433 2 C s 10 -1.103987 1 C s 101 -0.929563 9 F pz 120 -0.929601 10 F pz - 139 0.930453 11 F pz 158 0.930501 12 F pz - + 139 0.930454 11 F pz 158 0.930502 12 F pz + Vector 70 Occ=0.000000D+00 E= 3.551661D-01 - MO Center= -1.1D+00, 2.0D-06, 1.9D-03, r^2= 1.4D+01 + MO Center= -1.1D+00, 2.2D-06, 1.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.945122 1 C s 29 -26.943519 2 C s - 60 -10.863848 7 C s 79 10.862018 8 C s - 13 -7.666087 1 C pz 32 -7.666315 2 C pz + 10 26.945130 1 C s 29 -26.943526 2 C s + 60 -10.863853 7 C s 79 10.862022 8 C s + 13 -7.666089 1 C pz 32 -7.666317 2 C pz 9 1.838633 1 C pz 28 1.838334 2 C pz 11 1.755694 1 C px 30 -1.755086 2 C px - + Vector 71 Occ=0.000000D+00 E= 3.600049D-01 MO Center= 1.0D+00, 5.1D-06, -6.9D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -3953,97 +6713,937 @@ File balance: exchanges= 1 moved= 192 time= 4.3 100 -0.836306 9 F py 119 -0.836310 10 F py 138 -0.837097 11 F py 157 -0.837097 12 F py 58 -0.824247 7 C py 77 -0.824440 8 C py - + Vector 72 Occ=0.000000D+00 E= 3.637085D-01 - MO Center= 9.5D-01, -2.7D-06, 6.4D-04, r^2= 1.0D+01 + MO Center= 9.5D-01, -2.6D-06, 6.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.241939 9 F py 119 1.241941 10 F py 138 -1.241301 11 F py 157 -1.241306 12 F py 62 -0.938111 7 C py 81 0.938427 8 C py - 12 0.797971 1 C py 31 -0.797789 2 C py + 12 0.797972 1 C py 31 -0.797789 2 C py 101 -0.783718 9 F pz 120 0.783730 10 F pz - + Vector 73 Occ=0.000000D+00 E= 3.926052D-01 MO Center= 8.9D-01, 1.4D-06, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.251958 7 C s 79 -5.223714 8 C s - 61 4.185413 7 C px 80 -4.197875 8 C px - 63 -2.882517 7 C pz 82 -2.875251 8 C pz - 10 -2.621246 1 C s 29 2.604922 2 C s + 60 5.251954 7 C s 79 -5.223716 8 C s + 61 4.185414 7 C px 80 -4.197874 8 C px + 63 -2.882516 7 C pz 82 -2.875252 8 C pz + 10 -2.621241 1 C s 29 2.604921 2 C s 99 -1.107949 9 F px 118 -1.107948 10 F px - + Vector 74 Occ=0.000000D+00 E= 3.930198D-01 MO Center= -2.7D-01, 1.5D-06, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.932654 8 C s 60 3.892324 7 C s - 98 -3.128729 9 F s 117 -3.128703 10 F s - 136 -3.126143 11 F s 155 -3.126120 12 F s - 29 -2.262289 2 C s 10 -2.243584 1 C s - 61 -1.746600 7 C px 80 -1.716519 8 C px - + 79 3.932651 8 C s 60 3.892328 7 C s + 98 -3.128728 9 F s 117 -3.128703 10 F s + 136 -3.126143 11 F s 155 -3.126121 12 F s + 29 -2.262289 2 C s 10 -2.243585 1 C s + 61 -1.746597 7 C px 80 -1.716522 8 C px + Vector 75 Occ=0.000000D+00 E= 4.103242D-01 - MO Center= -1.0D+00, -1.8D-06, 9.6D-05, r^2= 1.2D+01 + MO Center= -1.0D+00, -1.7D-06, 9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.062265 1 C py 31 -5.062309 2 C py - 41 -3.242889 3 H s 44 3.242910 4 H s - 47 -3.242982 5 H s 50 3.242962 6 H s - 98 2.757757 9 F s 117 -2.757795 10 F s - 136 2.757484 11 F s 155 -2.757474 12 F s - + 12 5.062267 1 C py 31 -5.062311 2 C py + 41 -3.242891 3 H s 44 3.242911 4 H s + 47 -3.242984 5 H s 50 3.242964 6 H s + 98 2.757756 9 F s 117 -2.757793 10 F s + 136 2.757483 11 F s 155 -2.757473 12 F s + Vector 76 Occ=0.000000D+00 E= 4.171589D-01 - MO Center= -2.2D+00, 3.3D-06, 5.1D-05, r^2= 9.8D+00 + MO Center= -2.2D+00, 3.2D-06, 5.1D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.401760 7 C s 79 -16.401582 8 C s - 10 -12.286186 1 C s 29 12.286062 2 C s - 6 -3.325060 1 C s 25 3.325029 2 C s - 63 -2.644568 7 C pz 82 -2.644605 8 C pz - 11 -2.204423 1 C px 30 2.204369 2 C px - + 60 16.401757 7 C s 79 -16.401578 8 C s + 10 -12.286177 1 C s 29 12.286052 2 C s + 6 -3.325060 1 C s 25 3.325030 2 C s + 63 -2.644567 7 C pz 82 -2.644604 8 C pz + 11 -2.204422 1 C px 30 2.204368 2 C px + Vector 77 Occ=0.000000D+00 E= 4.381706D-01 - MO Center= 1.3D-01, 3.2D-06, 2.3D-05, r^2= 8.9D+00 + MO Center= 1.3D-01, 3.3D-06, 2.3D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 4.884785 1 C py 31 -4.884799 2 C py - 41 -3.398777 3 H s 44 3.398773 4 H s - 47 -3.398803 5 H s 50 3.398809 6 H s - 98 -1.900431 9 F s 117 1.900417 10 F s - 136 -1.900630 11 F s 155 1.900617 12 F s - + 12 4.884783 1 C py 31 -4.884798 2 C py + 41 -3.398776 3 H s 44 3.398772 4 H s + 47 -3.398802 5 H s 50 3.398808 6 H s + 98 -1.900433 9 F s 117 1.900419 10 F s + 136 -1.900632 11 F s 155 1.900618 12 F s + Vector 78 Occ=0.000000D+00 E= 4.583111D-01 - MO Center= 9.7D-01, -5.3D-06, 2.0D-05, r^2= 3.4D+00 + MO Center= 9.7D-01, -5.7D-06, 2.0D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.392346 7 C s 79 -22.392176 8 C s - 63 -5.497662 7 C pz 82 -5.497624 8 C pz - 56 3.959170 7 C s 75 -3.959154 8 C s + 60 22.392355 7 C s 79 -22.392185 8 C s + 63 -5.497664 7 C pz 82 -5.497626 8 C pz + 56 3.959170 7 C s 75 -3.959155 8 C s 10 -3.157327 1 C s 29 3.157245 2 C s 59 -2.475973 7 C pz 78 -2.475996 8 C pz - + Vector 79 Occ=0.000000D+00 E= 4.605675D-01 - MO Center= -2.0D-01, 4.8D-06, 1.1D-04, r^2= 1.2D+01 + MO Center= -2.0D-01, 5.2D-06, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.829121 1 C py 31 -5.829111 2 C py - 41 -4.371133 3 H s 44 4.371131 4 H s - 47 -4.371113 5 H s 50 4.371113 6 H s - 98 -3.046233 9 F s 117 3.046240 10 F s + 12 5.829119 1 C py 31 -5.829109 2 C py + 41 -4.371132 3 H s 44 4.371130 4 H s + 47 -4.371112 5 H s 50 4.371111 6 H s + 98 -3.046234 9 F s 117 3.046239 10 F s 136 -3.045915 11 F s 155 3.045950 12 F s - + Vector 80 Occ=0.000000D+00 E= 5.137861D-01 - MO Center= 6.6D-01, 1.9D-06, 2.9D-05, r^2= 8.7D+00 + MO Center= 6.6D-01, 1.8D-06, 2.9D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 52.093073 7 C s 79 -52.092979 8 C s - 63 -11.979324 7 C pz 82 -11.979341 8 C pz - 10 -6.415102 1 C s 29 6.415083 2 C s + 60 52.093061 7 C s 79 -52.092968 8 C s + 63 -11.979321 7 C pz 82 -11.979338 8 C pz + 10 -6.415098 1 C s 29 6.415079 2 C s 98 -4.179620 9 F s 117 -4.179621 10 F s - 136 4.179486 11 F s 155 4.179496 12 F s - + 136 4.179486 11 F s 155 4.179495 12 F s + + Vector 81 Occ=0.000000D+00 E= 5.862321D-01 + MO Center= -3.0D+00, -2.4D-07, -7.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.284691 1 C pz 28 -1.284713 2 C pz + 13 -1.058122 1 C pz 32 1.058080 2 C pz + 10 -0.609825 1 C s 29 -0.610107 2 C s + 5 -0.580257 1 C pz 24 0.580286 2 C pz + 6 0.378177 1 C s 25 0.378206 2 C s + + Vector 82 Occ=0.000000D+00 E= 6.263342D-01 + MO Center= 6.3D-01, -2.2D-07, -1.1D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.984830 7 C px 76 0.985120 8 C px + 53 -0.693156 7 C px 72 -0.693242 8 C px + 60 0.527589 7 C s 79 0.527143 8 C s + 98 -0.453164 9 F s 117 -0.453173 10 F s + 136 -0.453149 11 F s 155 -0.453141 12 F s + + Vector 83 Occ=0.000000D+00 E= 6.879606D-01 + MO Center= 8.6D-01, -3.2D-07, -7.2D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.946929 7 C pz 78 -1.947378 8 C pz + 56 1.060225 7 C s 75 1.060098 8 C s + 98 -0.661996 9 F s 117 -0.661993 10 F s + 136 -0.662276 11 F s 155 -0.662277 12 F s + 60 0.583695 7 C s 79 0.585436 8 C s + + Vector 84 Occ=0.000000D+00 E= 7.073313D-01 + MO Center= -1.5D+00, 3.8D-08, 3.3D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.847926 7 C s 79 -5.847912 8 C s + 63 -1.376050 7 C pz 82 -1.376216 8 C pz + 57 1.205183 7 C px 76 -1.204990 8 C px + 7 -1.123248 1 C px 26 1.123358 2 C px + 11 0.702337 1 C px 30 -0.702383 2 C px + + Vector 85 Occ=0.000000D+00 E= 7.279669D-01 + MO Center= -2.4D+00, 3.0D-07, 8.3D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848106 1 C px 26 0.848004 2 C px + 10 0.779105 1 C s 29 0.779573 2 C s + 3 -0.691430 1 C px 22 -0.691362 2 C px + 98 0.679163 9 F s 117 0.679161 10 F s + 136 0.679172 11 F s 155 0.679180 12 F s + + Vector 86 Occ=0.000000D+00 E= 7.469321D-01 + MO Center= -3.0D+00, -3.8D-07, -4.0D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.831185 3 H s 44 -1.831187 4 H s + 47 -1.831077 5 H s 50 1.831076 6 H s + 12 -1.519746 1 C py 31 -1.519568 2 C py + 8 1.100430 1 C py 27 1.100582 2 C py + 4 -0.668876 1 C py 23 -0.668892 2 C py + + Vector 87 Occ=0.000000D+00 E= 7.958314D-01 + MO Center= -4.0D-01, 1.2D-07, 1.1D-04, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 11.257949 7 C s 79 -11.257894 8 C s + 10 -2.675368 1 C s 29 2.675292 2 C s + 63 -2.591019 7 C pz 82 -2.590973 8 C pz + 57 -1.757806 7 C px 76 1.757706 8 C px + 59 1.131365 7 C pz 78 1.131327 8 C pz + + Vector 88 Occ=0.000000D+00 E= 8.209632D-01 + MO Center= 9.6D-01, -2.5D-07, -1.5D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.514547 9 F s 117 2.514546 10 F s + 136 2.514754 11 F s 155 -2.514751 12 F s + 58 2.479502 7 C py 77 2.479856 8 C py + 100 0.933972 9 F py 119 0.933970 10 F py + 138 0.934036 11 F py 157 0.934032 12 F py + + Vector 89 Occ=0.000000D+00 E= 8.310376D-01 + MO Center= -2.9D+00, -4.4D-08, -1.0D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.841605 1 C s 29 -3.841671 2 C s + 9 -2.192967 1 C pz 28 -2.192958 2 C pz + 41 -1.377545 3 H s 44 -1.377544 4 H s + 47 1.377575 5 H s 50 1.377574 6 H s + 60 -1.065984 7 C s 79 1.065965 8 C s + + Vector 90 Occ=0.000000D+00 E= 8.917944D-01 + MO Center= 7.9D-01, -1.2D-07, -2.3D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.401721 7 C pz 78 6.401720 8 C pz + 56 -3.072027 7 C s 75 3.071690 8 C s + 10 2.399912 1 C s 29 -2.400056 2 C s + 98 -2.351061 9 F s 117 -2.351077 10 F s + 136 2.351121 11 F s 155 2.351131 12 F s + + Vector 91 Occ=0.000000D+00 E= 9.012184D-01 + MO Center= -3.0D+00, -1.3D-06, -8.1D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.427537 3 H s 43 -1.427541 4 H s + 46 -1.427779 5 H s 49 1.427778 6 H s + 8 -0.921058 1 C py 27 -0.921388 2 C py + 39 -0.501535 3 H s 42 0.501537 4 H s + 45 0.501555 5 H s 48 -0.501555 6 H s + + Vector 92 Occ=0.000000D+00 E= 9.685009D-01 + MO Center= -2.1D+00, 9.3D-07, 3.4D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.508676 1 C s 29 2.508271 2 C s + 56 2.425472 7 C s 75 2.425969 8 C s + 6 -2.264059 1 C s 25 -2.264238 2 C s + 2 1.215960 1 C s 21 1.215990 2 C s + 41 -0.903997 3 H s 44 -0.903987 4 H s + + Vector 93 Occ=0.000000D+00 E= 9.758118D-01 + MO Center= -3.0D+00, -9.3D-07, 7.7D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.165508 1 C py 27 -4.165404 2 C py + 12 3.786203 1 C py 31 -3.786209 2 C py + 40 -2.735954 3 H s 43 2.735956 4 H s + 46 -2.735845 5 H s 49 2.735843 6 H s + 41 -2.203096 3 H s 44 2.203101 4 H s + + Vector 94 Occ=0.000000D+00 E= 1.035473D+00 + MO Center= -1.8D-01, 5.1D-07, -1.2D-05, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.855289 7 C s 75 3.856112 8 C s + 52 -1.211333 7 C s 59 1.211435 7 C pz + 71 -1.211454 8 C s 78 -1.210980 8 C pz + 10 -1.082472 1 C s 29 -1.082880 2 C s + 6 1.044062 1 C s 25 1.044202 2 C s + + Vector 95 Occ=0.000000D+00 E= 1.061721D+00 + MO Center= 9.7D-01, -5.8D-07, 1.9D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.076226 7 C py 77 -8.076122 8 C py + 98 -5.033510 9 F s 117 5.033500 10 F s + 136 -5.033430 11 F s 155 5.033419 12 F s + 100 1.697466 9 F py 119 1.697463 10 F py + 138 -1.697440 11 F py 157 -1.697436 12 F py + + Vector 96 Occ=0.000000D+00 E= 1.072556D+00 + MO Center= -2.5D+00, 9.7D-07, -2.3D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.293564 1 C s 29 2.297843 2 C s + 40 -1.646441 3 H s 43 -1.646434 4 H s + 46 -1.646801 5 H s 49 -1.646799 6 H s + 56 1.479936 7 C s 75 1.480152 8 C s + 60 -1.413501 7 C s 79 -1.416164 8 C s + + Vector 97 Occ=0.000000D+00 E= 1.113360D+00 + MO Center= -2.9D+00, -6.2D-07, 2.2D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 21.861609 1 C s 29 -21.861220 2 C s + 60 -14.695423 7 C s 79 14.695178 8 C s + 13 -4.617647 1 C pz 32 -4.617656 2 C pz + 63 3.018473 7 C pz 82 3.018408 8 C pz + 6 2.048888 1 C s 25 -2.048710 2 C s + + Vector 98 Occ=0.000000D+00 E= 1.174350D+00 + MO Center= -2.2D+00, -3.2D-08, 1.8D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.633001 1 C s 29 -10.632901 2 C s + 6 -5.197349 1 C s 25 5.197299 2 C s + 56 3.720835 7 C s 75 -3.720670 8 C s + 60 3.398175 7 C s 79 -3.398195 8 C s + 13 -2.690345 1 C pz 32 -2.690353 2 C pz + + Vector 99 Occ=0.000000D+00 E= 1.193789D+00 + MO Center= 4.0D-01, 3.8D-07, 5.7D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.156035 7 C s 75 -8.155644 8 C s + 60 -3.141865 7 C s 79 3.141837 8 C s + 6 2.661664 1 C s 25 -2.661612 2 C s + 59 -1.586900 7 C pz 78 -1.587032 8 C pz + 52 -1.564178 7 C s 71 1.564066 8 C s + + Vector 100 Occ=0.000000D+00 E= 1.214424D+00 + MO Center= 1.0D+00, -1.9D-06, -1.9D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.834820 7 C dxz 85 -0.834855 8 C dxz + 103 -0.312126 9 F dxy 122 0.312129 10 F dxy + 141 0.312142 11 F dxy 160 -0.312142 12 F dxy + 56 0.218018 7 C s 99 -0.218744 9 F px + 118 -0.218747 10 F px 137 -0.218734 11 F px + + Vector 101 Occ=0.000000D+00 E= 1.250927D+00 + MO Center= 9.9D-01, 1.4D-06, -3.2D-04, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.744969 7 C dxy 84 0.745157 8 C dxy + 95 0.263261 9 F px 104 -0.262745 9 F dxz + 114 -0.263261 10 F px 123 0.262745 10 F dxz + 133 -0.263395 11 F px 142 -0.262835 11 F dxz + 152 0.263397 12 F px 161 0.262836 12 F dxz + + Vector 102 Occ=0.000000D+00 E= 1.263003D+00 + MO Center= -2.9D+00, 1.5D-06, 3.7D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.510754 1 C py 31 -3.510747 2 C py + 41 -2.574786 3 H s 44 2.574785 4 H s + 47 -2.574792 5 H s 50 2.574793 6 H s + 8 -1.702064 1 C py 27 1.702072 2 C py + 39 0.710839 3 H s 42 -0.710838 4 H s + + Vector 103 Occ=0.000000D+00 E= 1.330528D+00 + MO Center= 9.1D-01, -8.5D-07, 2.8D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.545513 7 C dxy 84 -0.545279 8 C dxy + 95 0.418491 9 F px 114 -0.418493 10 F px + 133 0.418429 11 F px 152 -0.418428 12 F px + 8 -0.375995 1 C py 27 0.375991 2 C py + 91 -0.333123 9 F px 110 0.333123 10 F px + + Vector 104 Occ=0.000000D+00 E= 1.449628D+00 + MO Center= -3.0D+00, -4.2D-08, -6.8D-06, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068968 1 C dxz 35 -1.068986 2 C dxz + 3 0.167184 1 C px 22 0.167179 2 C px + 10 -0.098751 1 C s 29 -0.098715 2 C s + 63 -0.099145 7 C pz 82 0.099130 8 C pz + 56 -0.095684 7 C s 75 -0.095670 8 C s + + Vector 105 Occ=0.000000D+00 E= 1.470339D+00 + MO Center= 9.0D-01, -3.1D-06, -8.5D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.920897 1 C s 29 0.921025 2 C s + 96 -0.823392 9 F py 115 0.823391 10 F py + 134 0.823471 11 F py 153 -0.823465 12 F py + 59 -0.714267 7 C pz 78 0.714597 8 C pz + 60 -0.583664 7 C s 79 -0.584446 8 C s + + Vector 106 Occ=0.000000D+00 E= 1.501630D+00 + MO Center= 3.6D-01, -5.5D-06, -2.4D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.622143 9 F px 114 -0.622146 10 F px + 133 -0.622257 11 F px 152 0.622252 12 F px + 15 0.460610 1 C dxy 34 0.460635 2 C dxy + 91 -0.370464 9 F px 110 0.370465 10 F px + 129 0.370520 11 F px 148 -0.370517 12 F px + + Vector 107 Occ=0.000000D+00 E= 1.532950D+00 + MO Center= -2.2D+00, -6.2D-07, -1.1D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.043970 1 C dxy 34 1.044014 2 C dxy + 95 -0.265879 9 F px 114 0.265881 10 F px + 133 0.265946 11 F px 152 -0.265944 12 F px + 96 0.215552 9 F py 115 0.215549 10 F py + 134 0.215611 11 F py 153 0.215610 12 F py + + Vector 108 Occ=0.000000D+00 E= 1.558614D+00 + MO Center= 1.0D+00, -1.2D-05, -7.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.400758 7 C py 77 -1.401002 8 C py + 98 -0.937791 9 F s 117 0.937777 10 F s + 136 -0.938225 11 F s 155 0.938227 12 F s + 97 0.784882 9 F pz 116 -0.784890 10 F pz + 135 -0.785280 11 F pz 154 0.785271 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.583805D+00 + MO Center= 8.7D-01, -1.3D-05, 7.0D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.618360 9 F pz 116 -0.618366 10 F pz + 135 0.617895 11 F pz 154 -0.617876 12 F pz + 100 0.565402 9 F py 119 0.565400 10 F py + 138 0.565041 11 F py 157 0.565043 12 F py + 98 -0.561981 9 F s 117 0.561972 10 F s + + Vector 110 Occ=0.000000D+00 E= 1.587885D+00 + MO Center= 1.1D+00, 1.3D-05, -1.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.759273 9 F px 114 0.759226 10 F px + 133 0.760470 11 F px 152 0.760434 12 F px + 99 -0.554097 9 F px 118 -0.554063 10 F px + 137 -0.555041 11 F px 156 -0.555013 12 F px + 29 -0.531055 2 C s 10 -0.522912 1 C s + + Vector 111 Occ=0.000000D+00 E= 1.590635D+00 + MO Center= 9.5D-01, -8.1D-07, -8.1D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.962035 7 C s 79 -3.962347 8 C s + 10 3.379543 1 C s 29 -3.378811 2 C s + 63 -1.744760 7 C pz 82 -1.745525 8 C pz + 6 0.815372 1 C s 25 -0.815398 2 C s + 101 0.741560 9 F pz 120 0.741562 10 F pz + + Vector 112 Occ=0.000000D+00 E= 1.592356D+00 + MO Center= 9.2D-01, -2.6D-05, 3.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.631552 9 F px 114 -0.631623 10 F px + 133 0.631432 11 F px 152 -0.631459 12 F px + 12 -0.527697 1 C py 31 0.527680 2 C py + 99 -0.472329 9 F px 118 0.472384 10 F px + 137 -0.472276 11 F px 156 0.472291 12 F px + + Vector 113 Occ=0.000000D+00 E= 1.605034D+00 + MO Center= 1.1D+00, 3.4D-05, 1.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.784104 7 C s 79 -5.783859 8 C s + 10 -3.145797 1 C s 29 3.145288 2 C s + 63 -1.758323 7 C pz 82 -1.758308 8 C pz + 61 1.469912 7 C px 80 -1.469615 8 C px + 13 0.782927 1 C pz 32 0.782978 2 C pz + + Vector 114 Occ=0.000000D+00 E= 1.612420D+00 + MO Center= 9.8D-01, -3.1D-05, 4.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.754768 7 C pz 82 -0.753505 8 C pz + 97 0.679735 9 F pz 116 0.679749 10 F pz + 135 -0.679368 11 F pz 154 -0.679342 12 F pz + 59 -0.665797 7 C pz 78 0.666025 8 C pz + 101 -0.431300 9 F pz 120 -0.431296 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.619384D+00 + MO Center= 9.1D-01, 3.5D-05, -3.5D-04, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.342824 9 F s 117 -1.342776 10 F s + 136 -1.343366 11 F s 155 1.343315 12 F s + 58 -0.975674 7 C py 77 -0.976349 8 C py + 96 -0.733732 9 F py 115 -0.733717 10 F py + 134 -0.733965 11 F py 153 -0.733957 12 F py + + Vector 116 Occ=0.000000D+00 E= 1.657274D+00 + MO Center= 1.0D+00, 3.3D-06, -1.9D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.889776 7 C pz 82 -0.890312 8 C pz + 59 0.698192 7 C pz 78 -0.697659 8 C pz + 101 -0.536500 9 F pz 120 -0.536502 10 F pz + 139 0.536497 11 F pz 158 0.536501 12 F pz + 97 0.523499 9 F pz 116 0.523480 10 F pz + + Vector 117 Occ=0.000000D+00 E= 1.673751D+00 + MO Center= 1.0D+00, -2.2D-05, 3.0D-04, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.670199 7 C py 77 -2.670034 8 C py + 98 -2.098085 9 F s 117 2.098130 10 F s + 136 -2.097920 11 F s 155 2.097865 12 F s + 62 1.941903 7 C py 81 -1.941771 8 C py + 96 0.920711 9 F py 115 0.920732 10 F py + + Vector 118 Occ=0.000000D+00 E= 1.687456D+00 + MO Center= 1.1D+00, 1.8D-05, 1.2D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.411227 7 C s 79 -16.411362 8 C s + 63 -3.772658 7 C pz 82 -3.772510 8 C pz + 59 2.448090 7 C pz 78 2.448332 8 C pz + 98 -2.293476 9 F s 117 -2.293452 10 F s + 136 2.293626 11 F s 155 2.293658 12 F s + + Vector 119 Occ=0.000000D+00 E= 1.705711D+00 + MO Center= 8.7D-01, 2.9D-06, -1.2D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.890364 7 C s 79 -9.890407 8 C s + 10 -4.435888 1 C s 29 4.435865 2 C s + 63 -2.189423 7 C pz 82 -2.189400 8 C pz + 59 1.019226 7 C pz 78 1.019312 8 C pz + 98 -0.973713 9 F s 117 -0.973681 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.767181D+00 + MO Center= 9.6D-01, -4.0D-06, -5.6D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.251329 7 C py 81 -1.251199 8 C py + 94 0.843851 9 F s 113 -0.843854 10 F s + 132 0.843159 11 F s 151 -0.843157 12 F s + 98 -0.661810 9 F s 117 0.661835 10 F s + 136 -0.660268 11 F s 155 0.660280 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.780258D+00 + MO Center= 9.9D-01, -1.9D-04, 6.8D-04, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.489160 9 F s 117 -1.487935 10 F s + 136 -1.488395 11 F s 155 1.489657 12 F s + 58 -1.010733 7 C py 77 -1.010520 8 C py + 94 -0.719925 9 F s 113 0.719696 10 F s + 132 0.720577 11 F s 151 -0.720809 12 F s + + Vector 122 Occ=0.000000D+00 E= 1.780628D+00 + MO Center= 9.4D-01, 1.8D-04, -3.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.221982 7 C s 75 2.222506 8 C s + 98 -1.459027 9 F s 117 -1.460307 10 F s + 136 -1.460452 11 F s 155 -1.459191 12 F s + 60 1.038072 7 C s 79 1.038013 8 C s + 59 1.014776 7 C pz 78 -1.014690 8 C pz + + Vector 123 Occ=0.000000D+00 E= 1.798198D+00 + MO Center= 9.9D-01, 5.3D-06, -2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.632970 9 F dxy 122 0.632973 10 F dxy + 141 -0.634052 11 F dxy 160 -0.634060 12 F dxy + 104 -0.593279 9 F dxz 123 0.593299 10 F dxz + 142 0.594221 11 F dxz 161 -0.594247 12 F dxz + 15 0.047359 1 C dxy 34 -0.047324 2 C dxy + + Vector 124 Occ=0.000000D+00 E= 1.806119D+00 + MO Center= 1.0D+00, -6.9D-05, -2.3D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.701287 7 C s 75 1.701826 8 C s + 98 -1.101479 9 F s 117 -1.101482 10 F s + 136 -1.101835 11 F s 155 -1.101846 12 F s + 60 0.841381 7 C s 79 0.843277 8 C s + 59 0.828979 7 C pz 78 -0.829102 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.809854D+00 + MO Center= 1.0D+00, 7.1D-05, 2.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.653985 9 F dxy 122 0.653962 10 F dxy + 141 0.652917 11 F dxy 160 0.652933 12 F dxy + 104 -0.571947 9 F dxz 123 0.571878 10 F dxz + 142 -0.570898 11 F dxz 161 0.570963 12 F dxz + 99 -0.102988 9 F px 118 0.103011 10 F px + + Vector 126 Occ=0.000000D+00 E= 1.821824D+00 + MO Center= -2.9D+00, -3.6D-07, 3.6D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268169 1 C dxy 34 -1.268118 2 C dxy + 62 -0.363166 7 C py 81 0.363165 8 C py + 94 -0.114022 9 F s 113 0.114025 10 F s + 132 -0.114063 11 F s 151 0.114059 12 F s + 100 0.104015 9 F py 119 0.104013 10 F py + + Vector 127 Occ=0.000000D+00 E= 1.833413D+00 + MO Center= 9.7D-01, 3.7D-06, 2.3D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.172248 7 C s 79 -9.171839 8 C s + 56 2.006682 7 C s 75 -2.005803 8 C s + 10 -1.944030 1 C s 29 1.943906 2 C s + 98 -1.684857 9 F s 117 -1.684867 10 F s + 136 1.684291 11 F s 155 1.684306 12 F s + + Vector 128 Occ=0.000000D+00 E= 1.889633D+00 + MO Center= -3.0D+00, -6.9D-09, -1.9D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772892 1 C s 25 0.772945 2 C s + 14 -0.687129 1 C dxx 33 -0.687148 2 C dxx + 10 -0.599820 1 C s 29 -0.599972 2 C s + 17 0.531213 1 C dyy 36 0.531228 2 C dyy + 39 -0.403513 3 H s 42 -0.403513 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.905770D+00 + MO Center= 1.0D+00, -2.2D-07, -5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.262469 9 F s 113 -1.262470 10 F s + 132 -1.262448 11 F s 151 1.262445 12 F s + 68 -0.910550 7 C dyz 87 0.910628 8 C dyz + 58 -0.654300 7 C py 77 -0.654556 8 C py + 90 -0.389480 9 F s 109 0.389481 10 F s + + Vector 130 Occ=0.000000D+00 E= 1.947268D+00 + MO Center= 9.9D-01, -2.5D-06, -4.3D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.962895 9 F s 117 -0.962880 10 F s + 136 0.966090 11 F s 155 -0.966113 12 F s + 58 -0.788318 7 C py 77 0.789204 8 C py + 106 0.612565 9 F dyz 125 0.612568 10 F dyz + 144 0.614618 11 F dyz 163 0.614614 12 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.950533D+00 + MO Center= 9.8D-01, 1.0D-06, 5.6D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.098694 7 C s 79 -1.098677 8 C s + 57 -0.767029 7 C px 76 0.767029 8 C px + 104 -0.696406 9 F dxz 123 -0.696405 10 F dxz + 142 -0.696351 11 F dxz 161 -0.696351 12 F dxz + 66 0.520461 7 C dxz 85 0.520406 8 C dxz + + Vector 132 Occ=0.000000D+00 E= 1.953891D+00 + MO Center= 1.0D+00, 7.5D-08, 4.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.144858 9 F s 113 -1.144860 10 F s + 132 -1.143420 11 F s 151 1.143420 12 F s + 98 -1.012967 9 F s 117 1.012975 10 F s + 136 1.009920 11 F s 155 -1.009927 12 F s + 106 -0.646055 9 F dyz 125 -0.646053 10 F dyz + + Vector 133 Occ=0.000000D+00 E= 1.985203D+00 + MO Center= 9.4D-01, 1.5D-06, -1.5D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.578986 7 C s 79 -10.579172 8 C s + 59 4.213583 7 C pz 78 4.213308 8 C pz + 56 -3.344209 7 C s 75 3.344224 8 C s + 63 -2.265624 7 C pz 82 -2.265641 8 C pz + 98 -1.979255 9 F s 117 -1.979256 10 F s + + Vector 134 Occ=0.000000D+00 E= 2.019930D+00 + MO Center= 9.2D-01, 1.2D-06, 1.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.352900 9 F s 113 1.352899 10 F s + 132 1.352832 11 F s 151 1.352836 12 F s + 98 -0.776883 9 F s 117 -0.776878 10 F s + 136 -0.776443 11 F s 155 -0.776443 12 F s + 59 -0.761279 7 C pz 78 0.762701 8 C pz + + Vector 135 Occ=0.000000D+00 E= 2.041102D+00 + MO Center= -3.0D+00, 1.2D-07, -9.6D-06, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.178204 1 C dyz 37 -1.178230 2 C dyz + 39 -0.574306 3 H s 42 0.574306 4 H s + 45 0.574313 5 H s 48 -0.574313 6 H s + 41 0.557171 3 H s 44 -0.557171 4 H s + 47 -0.557178 5 H s 50 0.557179 6 H s + + Vector 136 Occ=0.000000D+00 E= 2.123352D+00 + MO Center= -2.9D+00, 4.3D-08, -1.3D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.617358 1 C dzz 38 -0.617373 2 C dzz + 9 0.564426 1 C pz 28 -0.564436 2 C pz + 17 0.539552 1 C dyy 36 0.539563 2 C dyy + 2 0.444725 1 C s 21 0.444712 2 C s + 5 -0.315241 1 C pz 24 0.315225 2 C pz + + Vector 137 Occ=0.000000D+00 E= 2.157775D+00 + MO Center= 9.4D-01, -1.0D-06, -3.8D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 23.018527 7 C s 79 -23.019161 8 C s + 63 -5.015816 7 C pz 82 -5.016018 8 C pz + 10 -4.159008 1 C s 29 4.159209 2 C s + 59 -2.337920 7 C pz 78 -2.337971 8 C pz + 94 2.339422 9 F s 113 2.339412 10 F s + + Vector 138 Occ=0.000000D+00 E= 2.182642D+00 + MO Center= 1.0D+00, -1.5D-05, -1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.189153 9 F s 113 -1.189221 10 F s + 132 -1.189333 11 F s 151 1.189319 12 F s + 58 -0.751205 7 C py 77 -0.751425 8 C py + 90 -0.548599 9 F s 109 0.548625 10 F s + 128 0.548663 11 F s 147 -0.548656 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.196309D+00 + MO Center= 7.8D-01, 1.6D-05, 4.2D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.901962 9 F s 113 1.901931 10 F s + 132 1.901024 11 F s 151 1.901050 12 F s + 60 1.699066 7 C s 79 1.690251 8 C s + 98 -1.526842 9 F s 117 -1.526837 10 F s + 136 -1.526232 11 F s 155 -1.526238 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.255613D+00 + MO Center= 9.9D-01, -1.5D-06, -1.6D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.794620 9 F dxy 122 -0.794621 10 F dxy + 141 -0.794637 11 F dxy 160 0.794636 12 F dxy + 66 0.766856 7 C dxz 85 -0.766946 8 C dxz + 104 0.332056 9 F dxz 123 0.332057 10 F dxz + 142 -0.332043 11 F dxz 161 -0.332041 12 F dxz + + Vector 141 Occ=0.000000D+00 E= 2.290688D+00 + MO Center= 1.0D+00, 1.8D-06, 5.8D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.509930 7 C py 77 -3.509851 8 C py + 94 -2.129103 9 F s 113 2.129101 10 F s + 132 -2.128945 11 F s 151 2.128954 12 F s + 62 -0.636639 7 C py 81 0.636620 8 C py + 90 0.633694 9 F s 109 -0.633694 10 F s + + Vector 142 Occ=0.000000D+00 E= 2.313738D+00 + MO Center= -3.0D+00, 1.2D-07, 1.9D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.915282 1 C s 29 -4.915268 2 C s + 60 -1.414650 7 C s 79 1.414644 8 C s + 6 -1.399693 1 C s 25 1.399677 2 C s + 13 -0.910598 1 C pz 32 -0.910603 2 C pz + 14 0.706124 1 C dxx 33 -0.706108 2 C dxx + + Vector 143 Occ=0.000000D+00 E= 2.360121D+00 + MO Center= 1.0D+00, 1.7D-06, -7.2D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070341 7 C dxy 84 1.070441 8 C dxy + 103 0.587153 9 F dxy 104 0.588149 9 F dxz + 122 0.587150 10 F dxy 123 -0.588148 10 F dxz + 141 0.587191 11 F dxy 142 0.588188 11 F dxz + 160 0.587192 12 F dxy 161 -0.588189 12 F dxz + + Vector 144 Occ=0.000000D+00 E= 2.386280D+00 + MO Center= -2.5D+00, 1.2D-08, 1.2D-05, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.135083 7 C s 75 -2.135043 8 C s + 16 -1.470130 1 C dxz 35 -1.470118 2 C dxz + 59 -1.203389 7 C pz 78 -1.203395 8 C pz + 60 -0.919061 7 C s 79 0.919054 8 C s + 10 0.776995 1 C s 29 -0.776992 2 C s + + Vector 145 Occ=0.000000D+00 E= 2.418532D+00 + MO Center= 4.6D-01, 1.2D-07, 2.8D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 5.979144 7 C s 75 -5.979052 8 C s + 59 -3.930000 7 C pz 78 -3.930016 8 C pz + 60 2.886590 7 C s 79 -2.886605 8 C s + 63 -0.859489 7 C pz 82 -0.859500 8 C pz + 10 -0.815306 1 C s 29 0.815311 2 C s + + Vector 146 Occ=0.000000D+00 E= 2.654044D+00 + MO Center= 1.0D+00, -4.6D-05, 7.3D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.316813 7 C dxy 84 -1.316729 8 C dxy + 103 0.562148 9 F dxy 122 0.562253 10 F dxy + 141 -0.562209 11 F dxy 160 -0.562105 12 F dxy + 104 0.533004 9 F dxz 123 -0.533020 10 F dxz + 142 -0.532978 11 F dxz 161 0.532963 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.654898D+00 + MO Center= 9.9D-01, 4.6D-05, 4.7D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.480793 7 C dxz 85 1.480747 8 C dxz + 60 -0.937109 7 C s 79 0.937113 8 C s + 10 0.744506 1 C s 29 -0.744501 2 C s + 103 0.651450 9 F dxy 122 -0.651360 10 F dxy + 141 0.651322 11 F dxy 160 -0.651413 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.712437D+00 + MO Center= -3.0D+00, 3.8D-08, 1.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.683040 1 C dyz 37 1.683022 2 C dyz + 12 -1.160604 1 C py 31 1.160598 2 C py + 41 0.823942 3 H s 44 -0.823943 4 H s + 47 0.823936 5 H s 50 -0.823936 6 H s + 39 -0.495002 3 H s 42 0.495002 4 H s + + Vector 149 Occ=0.000000D+00 E= 2.744277D+00 + MO Center= -3.0D+00, 2.6D-08, 9.7D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.688916 1 C s 25 -2.688913 2 C s + 60 -2.602884 7 C s 79 2.602884 8 C s + 9 -1.574428 1 C pz 28 -1.574422 2 C pz + 19 1.155426 1 C dzz 38 -1.155415 2 C dzz + 5 -0.787625 1 C pz 24 -0.787629 2 C pz + + Vector 150 Occ=0.000000D+00 E= 2.771944D+00 + MO Center= 1.0D+00, 3.1D-07, -3.9D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.614207 7 C s 75 1.614169 8 C s + 59 0.870492 7 C pz 78 -0.870568 8 C pz + 67 -0.619242 7 C dyy 86 -0.619279 8 C dyy + 94 -0.557138 9 F s 113 -0.557143 10 F s + 132 -0.557147 11 F s 151 -0.557153 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.855472D+00 + MO Center= 1.0D+00, -1.4D-07, -8.6D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.022237 7 C py 77 -4.022307 8 C py + 94 -1.633500 9 F s 113 1.633503 10 F s + 132 -1.633526 11 F s 151 1.633529 12 F s + 98 -1.511976 9 F s 117 1.511978 10 F s + 136 -1.512042 11 F s 155 1.512041 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.098305D+00 + MO Center= 9.9D-01, -6.7D-06, -1.6D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.142258 7 C s 75 2.142831 8 C s + 94 -1.672583 9 F s 113 -1.672586 10 F s + 132 -1.672816 11 F s 151 -1.672795 12 F s + 59 1.045494 7 C pz 78 -1.045651 8 C pz + 96 0.917149 9 F py 115 -0.917152 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.129736D+00 + MO Center= 1.0D+00, 6.8D-06, -2.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.394014 7 C py 77 1.394107 8 C py + 68 1.256969 7 C dyz 87 -1.257149 8 C dyz + 94 -1.194291 9 F s 113 1.194275 10 F s + 132 1.194312 11 F s 151 -1.194330 12 F s + 54 0.934321 7 C py 73 0.934340 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.235134D+00 + MO Center= 1.0D+00, 1.1D-07, 4.5D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.943437 7 C s 75 -1.943439 8 C s + 59 -1.874344 7 C pz 78 -1.874337 8 C pz + 69 -0.963282 7 C dzz 88 0.963254 8 C dzz + 67 0.904121 7 C dyy 86 -0.904080 8 C dyy + 106 -0.580882 9 F dyz 125 0.580884 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.266477D+00 + MO Center= 1.0D+00, -3.1D-07, 1.6D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.141982 7 C s 75 -3.141675 8 C s + 60 -2.586503 7 C s 79 2.586448 8 C s + 59 1.637520 7 C pz 78 1.637362 8 C pz + 94 -1.583076 9 F s 113 -1.583075 10 F s + 132 1.582833 11 F s 151 1.582830 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.423695D+00 + MO Center= 1.0D+00, 7.0D-07, 6.1D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.317062 7 C py 77 -3.316972 8 C py + 68 2.121018 7 C dyz 87 2.120925 8 C dyz + 98 -1.615817 9 F s 117 1.615816 10 F s + 136 -1.615758 11 F s 155 1.615760 12 F s + 94 -1.253559 9 F s 113 1.253560 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.178114D+00 + MO Center= -2.9D+00, -4.0D-09, -1.1D-04, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.108648 1 C s 21 2.108948 2 C s + 17 -1.321760 1 C dyy 36 -1.321958 2 C dyy + 14 -1.300474 1 C dxx 33 -1.300670 2 C dxx + 19 -1.245452 1 C dzz 38 -1.245718 2 C dzz + 6 1.204730 1 C s 25 1.205078 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.274504D+00 + MO Center= -3.0D+00, -1.5D-09, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.841480 7 C s 79 -2.841483 8 C s + 6 -2.241209 1 C s 25 2.241031 2 C s + 2 -1.959988 1 C s 21 1.959667 2 C s + 19 1.712833 1 C dzz 38 -1.712645 2 C dzz + 17 1.285819 1 C dyy 36 -1.285619 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.312515D+00 + MO Center= 9.4D-01, -2.5D-09, -3.7D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846112 7 C s 71 1.846190 8 C s + 67 -1.570556 7 C dyy 86 -1.570660 8 C dyy + 69 -1.370056 7 C dzz 88 -1.370177 8 C dzz + 56 1.331148 7 C s 75 1.331263 8 C s + 64 -1.269741 7 C dxx 83 -1.269793 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.731616D+00 + MO Center= 9.8D-01, -3.8D-09, 3.8D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.829241 7 C s 79 -7.829230 8 C s + 56 -2.057051 7 C s 75 2.056982 8 C s + 69 1.901490 7 C dzz 88 -1.901406 8 C dzz + 10 -1.714960 1 C s 29 1.714948 2 C s + 67 1.671976 7 C dyy 86 -1.671879 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.471110D+00 + MO Center= 1.0D+00, -2.4D-06, -1.3D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.825445 9 F s 113 -6.825463 10 F s + 132 -6.825585 11 F s 151 6.825566 12 F s + 102 -1.939257 9 F dxx 121 1.939261 10 F dxx + 140 1.939286 11 F dxx 159 -1.939282 12 F dxx + 90 -1.866249 9 F s 109 1.866254 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.662939D+00 + MO Center= 8.3D-01, 2.4D-06, -4.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.683767 9 F s 113 7.683749 10 F s + 132 7.684067 11 F s 151 7.684080 12 F s + 98 -2.773469 9 F s 117 -2.773465 10 F s + 136 -2.773585 11 F s 155 -2.773588 12 F s + 60 2.754916 7 C s 79 2.756196 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.042499D+00 + MO Center= 9.5D-01, -4.3D-07, 5.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.217589 7 C s 79 -31.217483 8 C s + 94 7.798360 9 F s 113 7.798366 10 F s + 132 -7.798059 11 F s 151 -7.798055 12 F s + 63 -6.747226 7 C pz 82 -6.747206 8 C pz + 10 -5.058821 1 C s 29 5.058790 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.793959D+00 + MO Center= 1.0D+00, 4.9D-07, 1.5D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.740394 9 F s 113 -9.740391 10 F s + 132 9.740313 11 F s 151 -9.740318 12 F s + 58 -6.157235 7 C py 77 6.157227 8 C py + 90 -2.559480 9 F s 109 2.559480 10 F s + 128 -2.559459 11 F s 147 2.559460 12 F s + alpha - beta orbital overlaps ----------------------------- @@ -4136,8 +7736,8 @@ File balance: exchanges= 1 moved= 192 time= 4.3 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) - + = 0.0000 (Exact = 0.0000) + center of mass -------------- @@ -4145,59 +7745,47 @@ File balance: exchanges= 1 moved= 192 time= 4.3 moments of inertia (a.u.) ------------------ - 961.971679510201 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426347 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449346 - + 961.971679510199 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426345 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449344 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -0.050884 -0.025442 -0.025442 0.000000 + + 1 1 0 0 -0.050884 -0.025442 -0.025442 -0.000000 1 0 1 0 0.000005 0.000003 0.000003 0.000000 1 0 0 1 0.000349 0.000175 0.000175 0.000000 - + 2 2 0 0 -33.693980 -359.669164 -359.669164 685.644348 2 1 1 0 0.000006 0.000003 0.000003 0.000000 2 1 0 1 -0.000095 -0.000047 -0.000047 0.000000 2 0 2 0 -33.770039 -101.288504 -101.288504 168.806968 2 0 1 1 -0.000022 -0.000011 -0.000011 0.000000 2 0 0 2 -33.605389 -170.123374 -170.123374 306.641359 + + + Parallel integral file used 1061 records with 0 large values ------------------------------------------------------------- -EAF file 0: "./cdft456.aoints.0" size=278396928 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 723 8 0 3901 3901 - data(b): 3.79e+08 4.19e+06 0.00e+00 2.05e+09 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 1060 records with 0 large values - - - Task times cpu: 37.8s wall: 41.5s - - + Task times cpu: 8.0s wall: 8.0s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + C2F4 C2H4 with displacement: 04.00 Angstroms - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -4210,7 +7798,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4226,10 +7814,10 @@ rate(mb/s): 0.00e+00 0.00e+00 This is a Direct SCF calculation. AO basis - number of functions: 164 number of shells: 76 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -4238,7 +7826,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4252,13 +7840,13 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 572 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4267,19 +7855,19 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start N/A start dE off: 2 iters N/A 50 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - + Schwarz screening/accCoul: 1.00D-08 + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4300,10 +7888,10 @@ rate(mb/s): 0.00e+00 0.00e+00 nopen 24 nvirtual 90 - + Fragment Molecular Orbital Initial Guess ---------------------------------------- - + title C2F4 C2H4 with displacement: 04.00 Angstroms basis ao basis scftype dft @@ -4324,295 +7912,347 @@ rate(mb/s): 0.00e+00 0.00e+00 nopen 24 nvirtual 90 - Time after variat. SCF: 44.3 - Time prior to 1st pass: 44.3 + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 - Kinetic energy = 562.113746175478 + Kinetic energy = 562.113746850144 + Local filesystem for scratch_dir Grid_pts file = ./cdft456.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 46 Max. recs in file = 506625431 + Max. records in memory = 24 Max. recs in file = 3148738 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.90 5895540 - Stack Space remaining (MW): 13.11 13105388 + Heap Space remaining (MW): 25.88 25877948 + Stack Space remaining (MW): 26.21 26212588 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -549.6549124859 -9.20D+02 2.01D-02 2.87D+00 52.2 + d= 0,ls=0.0,diis 1 -549.6549125231 -9.20D+02 2.01D-02 2.87D+00 11.8 2.13D-02 2.87D+00 - Kinetic energy = 540.681073160570 + Kinetic energy = 540.681068397546 CDFT multipliers: - 1 0.0176850293 - 2 -0.0760799707 - 3 -0.0176850293 - 4 0.0760799707 + 1 0.0176849038 + 2 -0.0760799460 + 3 -0.0176849038 + 4 0.0760799460 iter = 12 - d= 0,ls=0.0,diis 2 -552.0773248632 -2.42D+00 9.54D-03 4.95D+00 60.1 + d= 0,ls=0.0,diis 2 -552.0773245172 -2.42D+00 9.54D-03 4.95D+00 13.8 4.45D-02 4.76D+00 - Kinetic energy = 550.965087156954 + Kinetic energy = 550.965085734236 CDFT multipliers: - 1 0.1189444091 - 2 -0.1048863864 - 3 -0.1189444091 - 4 0.1048863864 + 1 0.1189443769 + 2 -0.1048863851 + 3 -0.1189443769 + 4 0.1048863851 iter = 16 - d= 0,ls=0.0,diis 3 -553.6461805587 -1.57D+00 3.01D-03 3.36D-01 67.6 + d= 0,ls=0.0,diis 3 -553.6461805691 -1.57D+00 3.01D-03 3.36D-01 15.6 2.76D-02 3.35D-01 - Kinetic energy = 550.239657154972 + Kinetic energy = 550.239658134217 CDFT multipliers: - 1 0.1483356438 - 2 -0.1063669355 - 3 -0.1483356438 - 4 0.1063669355 + 1 0.1483356782 + 2 -0.1063669518 + 3 -0.1483356782 + 4 0.1063669518 iter = 10 - d= 0,ls=0.0,diis 4 -553.7691075435 -1.23D-01 1.14D-03 1.94D-02 74.6 + d= 0,ls=0.0,diis 4 -553.7691075039 -1.23D-01 1.14D-03 1.94D-02 17.2 1.25D-02 1.96D-02 - Kinetic energy = 549.617897504210 + Kinetic energy = 549.617897662769 CDFT multipliers: - 1 0.1369600063 - 2 -0.1067682275 - 3 -0.1369600063 - 4 0.1067682275 + 1 0.1369600073 + 2 -0.1067682280 + 3 -0.1369600073 + 4 0.1067682280 iter = 3 - d= 0,ls=0.0,diis 5 -553.7765901575 -7.48D-03 2.94D-04 3.06D-03 81.5 + d= 0,ls=0.0,diis 5 -553.7765901533 -7.48D-03 2.94D-04 3.06D-03 18.9 1.23D-02 2.77D-03 - Kinetic energy = 549.857699450088 + Kinetic energy = 549.857699431145 CDFT multipliers: - 1 0.1404727857 - 2 -0.1090845840 - 3 -0.1404727857 - 4 0.1090845840 + 1 0.1404727881 + 2 -0.1090845853 + 3 -0.1404727881 + 4 0.1090845853 iter = 3 - d= 0,ls=0.0,diis 6 -553.7776452578 -1.06D-03 1.24D-04 6.50D-04 88.5 + d= 0,ls=0.0,diis 6 -553.7776452548 -1.06D-03 1.24D-04 6.50D-04 20.5 7.52D-03 6.40D-04 - Kinetic energy = 549.832777156577 + Kinetic energy = 549.832777110413 CDFT multipliers: - 1 0.1412463547 - 2 -0.1100686981 - 3 -0.1412463547 - 4 0.1100686981 + 1 0.1412463553 + 2 -0.1100686984 + 3 -0.1412463553 + 4 0.1100686984 iter = 3 - d= 0,ls=0.0,diis 7 -553.7778697156 -2.24D-04 6.22D-05 6.25D-05 95.5 + d= 0,ls=0.0,diis 7 -553.7778697125 -2.24D-04 6.22D-05 6.25D-05 22.2 4.65D-03 7.34D-05 - Kinetic energy = 549.817999708009 + Kinetic energy = 549.817999716690 CDFT multipliers: - 1 0.1413129265 - 2 -0.1106044935 - 3 -0.1413129265 - 4 0.1106044935 + 1 0.1413129272 + 2 -0.1106044943 + 3 -0.1413129272 + 4 0.1106044943 iter = 3 - d= 0,ls=0.0,diis 8 -553.7779137270 -4.40D-05 3.14D-05 1.91D-05 102.6 + d= 0,ls=0.0,diis 8 -553.7779137240 -4.40D-05 3.14D-05 1.91D-05 23.9 2.71D-03 2.20D-05 - Kinetic energy = 549.816332659994 + Kinetic energy = 549.816332679389 CDFT multipliers: - 1 0.1414316048 - 2 -0.1109405505 - 3 -0.1414316048 - 4 0.1109405505 + 1 0.1414316053 + 2 -0.1109405510 + 3 -0.1414316053 + 4 0.1109405510 iter = 3 - d= 0,ls=0.0,diis 9 -553.7779368825 -2.32D-05 3.45D-05 3.22D-06 109.5 + d= 0,ls=0.0,diis 9 -553.7779368796 -2.32D-05 3.45D-05 3.22D-06 25.5 8.62D-04 3.32D-06 - Kinetic energy = 549.818112982652 + Kinetic energy = 549.818112982523 CDFT multipliers: - 1 0.1416787826 - 2 -0.1113555201 - 3 -0.1416787826 - 4 0.1113555201 + 1 0.1416787829 + 2 -0.1113555206 + 3 -0.1416787829 + 4 0.1113555206 iter = 2 - d= 0,ls=0.0,diis 10 -553.7779541491 -1.73D-05 3.56D-05 7.87D-07 116.4 + d= 0,ls=0.0,diis 10 -553.7779541462 -1.73D-05 3.56D-05 7.87D-07 27.1 1.46D-03 1.04D-06 - Kinetic energy = 549.816684153474 + Kinetic energy = 549.816684161895 CDFT multipliers: - 1 0.1418082482 - 2 -0.1116098639 - 3 -0.1418082482 - 4 0.1116098639 + 1 0.1418082485 + 2 -0.1116098645 + 3 -0.1418082485 + 4 0.1116098645 iter = 2 - d= 0,ls=0.0,diis 11 -553.7779668513 -1.27D-05 3.19D-05 8.24D-07 123.3 + d= 0,ls=0.0,diis 11 -553.7779668484 -1.27D-05 3.19D-05 8.24D-07 28.7 1.39D-03 9.28D-07 - Kinetic energy = 549.816312654276 + Kinetic energy = 549.816312661759 CDFT multipliers: - 1 0.1418535081 - 2 -0.1117460422 - 3 -0.1418535081 - 4 0.1117460422 + 1 0.1418535083 + 2 -0.1117460430 + 3 -0.1418535083 + 4 0.1117460430 iter = 2 - d= 0,ls=0.0,diis 12 -553.7779753919 -8.54D-06 8.00D-05 3.91D-07 130.2 + d= 0,ls=0.0,diis 12 -553.7779753890 -8.54D-06 8.00D-05 3.91D-07 30.3 4.06D-03 4.50D-07 - Kinetic energy = 549.817106276159 + Kinetic energy = 549.817106272563 CDFT multipliers: - 1 0.1418710502 - 2 -0.1118926449 - 3 -0.1418710502 - 4 0.1118926449 + 1 0.1418710504 + 2 -0.1118926456 + 3 -0.1418710504 + 4 0.1118926456 iter = 2 - d= 0,ls=0.0,diis 13 -553.7779882301 -1.28D-05 2.33D-05 1.87D-07 137.2 + d= 0,ls=0.0,diis 13 -553.7779882272 -1.28D-05 2.33D-05 1.87D-07 32.0 1.39D-03 1.77D-07 - Kinetic energy = 549.815946734280 + Kinetic energy = 549.815946736398 CDFT multipliers: - 1 0.1418581173 - 2 -0.1118453525 - 3 -0.1418581173 - 4 0.1118453525 + 1 0.1418581174 + 2 -0.1118453530 + 3 -0.1418581174 + 4 0.1118453530 iter = 2 - d= 0,ls=0.0,diis 14 -553.7779899127 -1.68D-06 2.26D-05 4.14D-08 144.1 + d= 0,ls=0.0,diis 14 -553.7779899098 -1.68D-06 2.26D-05 4.14D-08 33.6 1.49D-03 4.53D-08 - Kinetic energy = 549.815466728675 + Kinetic energy = 549.815466731489 CDFT multipliers: - 1 0.1418291260 - 2 -0.1118081568 - 3 -0.1418291260 - 4 0.1118081568 + 1 0.1418291261 + 2 -0.1118081575 + 3 -0.1418291261 + 4 0.1118081575 iter = 2 - d= 0,ls=0.0,diis 15 -553.7779907135 -8.01D-07 6.05D-06 1.78D-08 151.0 + d= 0,ls=0.0,diis 15 -553.7779907106 -8.01D-07 6.05D-06 1.78D-08 35.2 5.08D-04 1.36D-08 - Kinetic energy = 549.815886484231 + Kinetic energy = 549.815886487945 CDFT multipliers: - 1 0.1418216896 - 2 -0.1117962456 - 3 -0.1418216896 - 4 0.1117962456 + 1 0.1418216898 + 2 -0.1117962462 + 3 -0.1418216898 + 4 0.1117962462 iter = 2 - d= 0,ls=0.0,diis 16 -553.7779907984 -8.48D-08 2.14D-06 3.54D-09 157.9 + d= 0,ls=0.0,diis 16 -553.7779907955 -8.48D-08 2.14D-06 3.54D-09 36.8 2.52D-04 3.70D-09 - Kinetic energy = 549.815519384623 + Kinetic energy = 549.815519386652 CDFT multipliers: - 1 0.1418177103 - 2 -0.1117841637 - 3 -0.1418177103 - 4 0.1117841637 + 1 0.1418177105 + 2 -0.1117841643 + 3 -0.1418177105 + 4 0.1117841643 iter = 1 - d= 0,ls=0.0,diis 17 -553.7779909878 -1.89D-07 1.80D-06 1.50D-09 164.8 + d= 0,ls=0.0,diis 17 -553.7779909849 -1.89D-07 1.80D-06 1.50D-09 38.4 1.79D-04 1.42D-09 - Kinetic energy = 549.815587302539 + Kinetic energy = 549.815587306952 CDFT multipliers: - 1 0.1418174074 - 2 -0.1117836263 - 3 -0.1418174074 - 4 0.1117836263 + 1 0.1418174076 + 2 -0.1117836268 + 3 -0.1418174076 + 4 0.1117836268 iter = 1 - d= 0,ls=0.0,diis 18 -553.7779909851 2.72D-09 9.61D-07 4.07D-10 171.7 + d= 0,ls=0.0,diis 18 -553.7779909822 2.71D-09 9.61D-07 4.07D-10 40.0 8.11D-05 5.27D-10 - Kinetic energy = 549.815660350844 + Kinetic energy = 549.815660353825 CDFT multipliers: - 1 0.1418172051 - 2 -0.1117849675 - 3 -0.1418172051 - 4 0.1117849675 + 1 0.1418172052 + 2 -0.1117849680 + 3 -0.1418172052 + 4 0.1117849680 iter = 2 - d= 0,ls=0.0,diis 19 -553.7779908282 1.57D-07 5.59D-07 2.32D-10 178.6 + d= 0,ls=0.0,diis 19 -553.7779908253 1.57D-07 5.59D-07 2.32D-10 41.6 2.45D-05 2.57D-10 - Kinetic energy = 549.815584531641 + Kinetic energy = 549.815584534673 CDFT multipliers: - 1 0.1418189584 - 2 -0.1117873275 - 3 -0.1418189584 - 4 0.1117873275 + 1 0.1418189585 + 2 -0.1117873281 + 3 -0.1418189585 + 4 0.1117873281 iter = 1 - d= 0,ls=0.0,diis 20 -553.7779906516 1.77D-07 8.53D-07 1.55D-10 185.5 + d= 0,ls=0.0,diis 20 -553.7779906487 1.77D-07 8.53D-07 1.55D-10 43.2 5.46D-05 1.84D-10 - Kinetic energy = 549.815611336519 + Kinetic energy = 549.815611340076 CDFT multipliers: - 1 0.1418182415 - 2 -0.1117874081 - 3 -0.1418182415 - 4 0.1117874081 + 1 0.1418182416 + 2 -0.1117874087 + 3 -0.1418182416 + 4 0.1117874087 iter = 2 - d= 0,ls=0.0,diis 21 -553.7779908321 -1.81D-07 2.69D-07 6.59D-11 192.4 + d= 0,ls=0.0,diis 21 -553.7779908292 -1.81D-07 2.69D-07 6.59D-11 44.8 6.65D-06 6.07D-11 - Kinetic energy = 549.815620185632 + Kinetic energy = 549.815620189206 CDFT final multipliers - 1 0.1418185737 - 2 -0.1117875392 - 3 -0.1418185737 - 4 0.1117875392 + 1 0.1418185738 + 2 -0.1117875398 + 3 -0.1418185738 + 4 0.1117875398 - Total DFT energy = -553.777990832392 - One electron energy = -1498.511831680608 - Coulomb energy = 639.154619349609 - Exchange-Corr. energy = -64.741094163839 + Total DFT energy = -553.777990829529 + One electron energy = -1498.511831677354 + Coulomb energy = 639.154619345784 + Exchange-Corr. energy = -64.741094160405 Nuclear repulsion energy = 370.320315662446 - Numeric. integr. density = 64.000037274841 - - Total iterative time = 154.9s + Numeric. integr. density = 64.000037269154 + Total iterative time = 36.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, 1.0D+00, 3.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.693858 9 F s 146 -0.677379 12 F s + 108 0.155276 10 F s 127 -0.144687 11 F s + + Vector 2 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, 8.6D-01, -1.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.679226 12 F s 89 0.643281 9 F s + 108 0.269320 10 F s 127 0.194047 11 F s + + Vector 3 Occ=1.000000D+00 E=-2.475212D+01 + MO Center= 1.0D+00, -9.9D-01, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.699715 10 F s 127 -0.668262 11 F s + 89 -0.197733 9 F s 146 0.100750 12 F s + + Vector 4 Occ=1.000000D+00 E=-2.475211D+01 + MO Center= 1.0D+00, -8.7D-01, -1.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.692957 11 F s 108 0.631750 10 F s + 146 -0.234544 12 F s 89 -0.225845 9 F s + + Vector 5 Occ=1.000000D+00 E=-1.040966D+01 + MO Center= -3.0D+00, 1.2D-09, -1.1D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701747 1 C s 20 0.701759 2 C s + 2 0.035646 1 C s 21 0.035646 2 C s + + Vector 6 Occ=1.000000D+00 E=-1.040870D+01 + MO Center= -3.0D+00, 1.2D-09, 1.1D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702066 1 C s 20 -0.702054 2 C s + 2 0.036124 1 C s 21 -0.036123 2 C s + + Vector 7 Occ=1.000000D+00 E=-1.035837D+01 + MO Center= 1.0D+00, 3.8D-09, -4.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.701920 7 C s 70 0.702436 8 C s + 52 0.034518 7 C s 71 0.034544 8 C s + Vector 8 Occ=1.000000D+00 E=-1.035744D+01 MO Center= 1.0D+00, 3.7D-09, 4.9D-04, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.702755 7 C s 70 -0.702239 8 C s - + 52 0.035240 7 C s 71 -0.035215 8 C s + Vector 9 Occ=1.000000D+00 E=-1.299692D+00 - MO Center= 1.0D+00, 1.3D-04, 8.9D-05, r^2= 2.8D+00 + MO Center= 1.0D+00, 1.3D-04, 9.0D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.236630 9 F s 109 0.236596 10 F s 128 0.236578 11 F s 147 0.236614 12 F s 94 0.212462 9 F s 113 0.212432 10 F s 132 0.212416 11 F s 151 0.212447 12 F s - + 52 0.131192 7 C s 71 0.131184 8 C s + Vector 10 Occ=1.000000D+00 E=-1.285798D+00 MO Center= 1.0D+00, 1.4D-04, -8.9D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.244490 7 C s 79 -0.244492 8 C s 90 0.244189 9 F s 109 0.244152 10 F s - 128 -0.244168 11 F s 147 -0.244206 12 F s + 128 -0.244168 11 F s 147 -0.244207 12 F s 94 0.219513 9 F s 113 0.219476 10 F s 132 -0.219490 11 F s 151 -0.219529 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.244014D+00 MO Center= 1.0D+00, -1.3D-04, 1.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4621,16 +8261,18 @@ rate(mb/s): 0.00e+00 0.00e+00 128 -0.259094 11 F s 147 0.259061 12 F s 94 0.225218 9 F s 113 -0.225245 10 F s 132 -0.225223 11 F s 151 0.225194 12 F s - + 54 0.112904 7 C py 73 0.112895 8 C py + Vector 12 Occ=1.000000D+00 E=-1.233501D+00 MO Center= 1.0D+00, -1.4D-04, -1.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.262025 9 F s 113 -0.262055 10 F s - 132 0.262075 11 F s 151 -0.262044 12 F s + 132 0.262076 11 F s 151 -0.262044 12 F s 90 0.258241 9 F s 109 -0.258276 10 F s 128 0.258300 11 F s 147 -0.258264 12 F s - + 89 -0.115998 9 F s 108 0.116014 10 F s + Vector 13 Occ=1.000000D+00 E=-9.830535D-01 MO Center= -3.0D+00, 1.6D-06, 1.7D-07, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4638,7 +8280,9 @@ rate(mb/s): 0.00e+00 0.00e+00 2 0.327815 1 C s 21 0.327815 2 C s 6 0.238051 1 C s 25 0.238051 2 C s 1 -0.163059 1 C s 20 -0.163059 2 C s - + 5 -0.137040 1 C pz 24 0.137040 2 C pz + 39 0.070377 3 H s 42 0.070377 4 H s + Vector 14 Occ=1.000000D+00 E=-7.947177D-01 MO Center= 9.9D-01, 1.4D-05, 4.1D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4646,7 +8290,9 @@ rate(mb/s): 0.00e+00 0.00e+00 52 0.293452 7 C s 71 0.293451 8 C s 56 0.210062 7 C s 75 0.210060 8 C s 55 -0.204594 7 C pz 74 0.204594 8 C pz - + 51 -0.141528 7 C s 70 -0.141528 8 C s + 94 -0.122505 9 F s 113 -0.122502 10 F s + Vector 15 Occ=1.000000D+00 E=-7.592648D-01 MO Center= -3.0D+00, 3.3D-06, 3.5D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4654,7 +8300,9 @@ rate(mb/s): 0.00e+00 0.00e+00 6 0.321620 1 C s 25 -0.321620 2 C s 2 0.273586 1 C s 21 -0.273586 2 C s 5 0.178872 1 C pz 24 0.178872 2 C pz - + 60 -0.147721 7 C s 79 0.147721 8 C s + 39 0.140635 3 H s 42 0.140634 4 H s + Vector 16 Occ=1.000000D+00 E=-6.532945D-01 MO Center= 1.0D+00, 7.8D-05, 1.8D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4664,19 +8312,27 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.234184 11 F py 149 -0.234204 12 F py 52 -0.194098 7 C s 71 0.194099 8 C s 56 -0.173781 7 C s 75 0.173782 8 C s - + Vector 17 Occ=1.000000D+00 E=-6.501227D-01 - MO Center= -3.0D+00, 5.2D-06, 3.4D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 5.2D-06, 3.5D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.366538 1 C py 23 0.366538 2 C py - + 8 0.147173 1 C py 27 0.147173 2 C py + 39 0.147558 3 H s 42 -0.147556 4 H s + 45 -0.147556 5 H s 48 0.147558 6 H s + 40 0.052329 3 H s 43 -0.052326 4 H s + Vector 18 Occ=1.000000D+00 E=-6.134878D-01 MO Center= -3.0D+00, -4.8D-06, -3.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.431398 1 C pz 24 -0.431398 2 C pz - + 39 0.129506 3 H s 42 0.129509 4 H s + 45 0.129509 5 H s 48 0.129506 6 H s + 9 0.127210 1 C pz 28 -0.127210 2 C pz + 40 0.073543 3 H s 43 0.073542 4 H s + Vector 19 Occ=1.000000D+00 E=-6.082471D-01 MO Center= 1.0D+00, 4.0D-04, -1.9D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4684,7 +8340,9 @@ rate(mb/s): 0.00e+00 0.00e+00 55 0.287664 7 C pz 74 -0.287666 8 C pz 92 -0.257696 9 F py 111 0.257572 10 F py 130 0.257575 11 F py 149 -0.257700 12 F py - + 96 -0.137870 9 F py 115 0.137807 10 F py + 134 0.137809 11 F py 153 -0.137872 12 F py + Vector 20 Occ=1.000000D+00 E=-6.022076D-01 MO Center= 1.0D+00, -3.7D-04, 3.0D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4694,19 +8352,19 @@ rate(mb/s): 0.00e+00 0.00e+00 131 -0.211716 11 F pz 150 0.211727 12 F pz 92 -0.170488 9 F py 111 -0.170660 10 F py 130 -0.170657 11 F py 149 -0.170482 12 F py - + Vector 21 Occ=1.000000D+00 E=-5.592808D-01 MO Center= 1.0D+00, -6.0D-05, -2.9D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.228552 7 C py 73 -0.228558 8 C py + 54 0.228552 7 C py 73 -0.228559 8 C py 92 -0.217173 9 F py 111 -0.217192 10 F py 130 0.217197 11 F py 149 0.217176 12 F py 93 -0.209833 9 F pz 112 0.209832 10 F pz 131 0.209836 11 F pz 150 -0.209838 12 F pz - + Vector 22 Occ=1.000000D+00 E=-5.469414D-01 - MO Center= 9.7D-01, 7.2D-05, 4.1D-05, r^2= 2.8D+00 + MO Center= 9.7D-01, 7.3D-05, 4.1D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.257935 9 F px 110 0.257909 10 F px @@ -4714,16 +8372,17 @@ rate(mb/s): 0.00e+00 0.00e+00 53 0.241715 7 C px 72 0.241709 8 C px 95 0.155991 9 F px 114 0.155974 10 F px 133 0.155968 11 F px 152 0.155985 12 F px - + Vector 23 Occ=1.000000D+00 E=-5.223520D-01 - MO Center= -3.0D+00, -1.7D-06, -1.4D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.6D-06, -1.5D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.348806 1 C py 23 -0.348806 2 C py 8 0.195892 1 C py 27 -0.195892 2 C py 39 0.193065 3 H s 42 -0.193066 4 H s 45 0.193066 5 H s 48 -0.193066 6 H s - + 40 0.109657 3 H s 43 -0.109654 4 H s + Vector 24 Occ=1.000000D+00 E=-5.040218D-01 MO Center= 9.9D-01, 1.5D-04, -3.8D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4733,14 +8392,16 @@ rate(mb/s): 0.00e+00 0.00e+00 95 0.188587 9 F px 114 0.188556 10 F px 133 -0.188560 11 F px 152 -0.188593 12 F px 60 -0.176614 7 C s 79 0.176617 8 C s - + Vector 25 Occ=1.000000D+00 E=-4.986804D-01 MO Center= -3.0D+00, 1.2D-06, -1.4D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442642 1 C px 22 0.442642 2 C px 7 0.237601 1 C px 26 0.237600 2 C px - + 16 -0.046983 1 C dxz 35 0.046983 2 C dxz + 10 -0.032811 1 C s 29 -0.032813 2 C s + Vector 26 Occ=1.000000D+00 E=-4.763154D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4750,25 +8411,27 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.203236 7 C s 79 0.203237 8 C s 97 0.187985 9 F pz 116 0.187965 10 F pz 135 0.187959 11 F pz 154 0.187979 12 F pz - + Vector 27 Occ=1.000000D+00 E=-4.557615D-01 MO Center= 9.9D-01, -5.8D-05, 3.1D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.336212 9 F px 110 -0.336228 10 F px + 91 0.336213 9 F px 110 -0.336228 10 F px 129 -0.336151 11 F px 148 0.336134 12 F px 95 0.211354 9 F px 114 -0.211362 10 F px 133 -0.211313 11 F px 152 0.211304 12 F px - + 99 0.050473 9 F px 118 -0.050472 10 F px + Vector 28 Occ=1.000000D+00 E=-4.494073D-01 MO Center= 1.0D+00, -1.5D-04, -3.2D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340739 9 F px 110 -0.340783 10 F px + 91 0.340738 9 F px 110 -0.340783 10 F px 129 0.340861 11 F px 148 -0.340816 12 F px - 95 0.215882 9 F px 114 -0.215908 10 F px + 95 0.215881 9 F px 114 -0.215908 10 F px 133 0.215957 11 F px 152 -0.215930 12 F px - + 99 0.044243 9 F px 118 -0.044245 10 F px + Vector 29 Occ=1.000000D+00 E=-4.447225D-01 MO Center= 1.0D+00, 7.1D-04, 7.5D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4777,18 +8440,18 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.274005 11 F py 149 0.274034 12 F py 93 -0.202355 9 F pz 112 0.202026 10 F pz 131 -0.202015 11 F pz 150 0.202341 12 F pz - 96 0.170840 9 F py 115 0.170817 10 F py - + 96 0.170841 9 F py 115 0.170817 10 F py + Vector 30 Occ=1.000000D+00 E=-4.396592D-01 MO Center= 1.0D+00, -7.5D-04, -3.9D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313234 9 F pz 112 0.313452 10 F pz + 93 0.313233 9 F pz 112 0.313452 10 F pz 131 -0.313460 11 F pz 150 -0.313246 12 F pz 97 0.197222 9 F pz 116 0.197361 10 F pz 135 -0.197365 11 F pz 154 -0.197230 12 F pz 55 -0.192257 7 C pz 74 0.192256 8 C pz - + Vector 31 Occ=1.000000D+00 E=-4.246749D-01 MO Center= 1.0D+00, -1.5D-04, -7.2D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4798,7 +8461,7 @@ rate(mb/s): 0.00e+00 0.00e+00 92 0.248088 9 F py 111 0.248108 10 F py 130 -0.248124 11 F py 149 -0.248102 12 F py 97 -0.160440 9 F pz 116 0.160463 10 F pz - + Vector 32 Occ=1.000000D+00 E=-2.478602D-01 MO Center= 9.8D-01, -1.2D-05, 8.3D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4808,7 +8471,7 @@ rate(mb/s): 0.00e+00 0.00e+00 91 -0.226899 9 F px 110 -0.226906 10 F px 129 -0.226904 11 F px 148 -0.226897 12 F px 95 -0.161395 9 F px 114 -0.161399 10 F px - + Vector 33 Occ=0.000000D+00 E=-1.924547D-01 MO Center= -3.0D+00, 3.7D-07, -5.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4816,7 +8479,9 @@ rate(mb/s): 0.00e+00 0.00e+00 7 0.486856 1 C px 26 -0.486857 2 C px 3 0.481549 1 C px 22 -0.481550 2 C px 11 0.216901 1 C px 30 -0.216900 2 C px - + 10 -0.139037 1 C s 29 0.139037 2 C s + 60 -0.064618 7 C s 79 0.064618 8 C s + Vector 34 Occ=0.000000D+00 E=-5.653408D-02 MO Center= -3.5D+00, 2.3D-04, 2.5D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4826,57 +8491,57 @@ rate(mb/s): 0.00e+00 0.00e+00 47 -0.556756 5 H s 50 -0.556859 6 H s 6 0.549675 1 C s 25 0.549663 2 C s 13 0.319153 1 C pz 32 -0.319150 2 C pz - + Vector 35 Occ=0.000000D+00 E=-3.084231D-02 MO Center= -2.9D+00, -1.7D-04, 1.6D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.921917 3 H s 44 -0.921951 4 H s + 41 0.921918 3 H s 44 -0.921952 4 H s 47 -0.921920 5 H s 50 0.921895 6 H s 40 0.400985 3 H s 43 -0.401008 4 H s - 46 -0.401003 5 H s 49 0.400984 6 H s + 46 -0.401003 5 H s 49 0.400983 6 H s 8 -0.332775 1 C py 27 -0.332771 2 C py - + Vector 36 Occ=0.000000D+00 E=-2.562105D-02 MO Center= -3.1D+00, 8.1D-05, 7.7D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.557528 1 C s 29 -1.557542 2 C s + 10 1.557527 1 C s 29 -1.557542 2 C s 60 1.408725 7 C s 79 -1.408741 8 C s 6 0.843241 1 C s 25 -0.843255 2 C s 41 -0.819422 3 H s 44 -0.819298 4 H s 47 0.819314 5 H s 50 0.819428 6 H s - + Vector 37 Occ=0.000000D+00 E= 1.609353D-03 MO Center= -4.4D-01, 3.3D-04, 1.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.941324 7 C s 79 0.942335 8 C s - 63 0.468393 7 C pz 82 -0.468061 8 C pz + 60 0.941323 7 C s 79 0.942336 8 C s + 63 0.468394 7 C pz 82 -0.468060 8 C pz 98 -0.412672 9 F s 117 -0.412533 10 F s 136 -0.412516 11 F s 155 -0.412655 12 F s 56 0.280327 7 C s 75 0.280310 8 C s - + Vector 38 Occ=0.000000D+00 E= 1.087268D-02 MO Center= -3.5D+00, 3.7D-05, 1.7D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.401415 1 C s 29 1.401386 2 C s - 60 1.340661 7 C s 79 1.341078 8 C s + 60 1.340661 7 C s 79 1.341079 8 C s 41 -0.807168 3 H s 44 -0.807180 4 H s 47 -0.807164 5 H s 50 -0.807157 6 H s 11 -0.775084 1 C px 30 -0.775087 2 C px - + Vector 39 Occ=0.000000D+00 E= 2.428158D-02 MO Center= -8.0D-02, 1.4D-04, -1.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 12.121802 7 C s 79 -12.121711 8 C s - 63 -4.006310 7 C pz 82 -4.006211 8 C pz - 10 -2.939379 1 C s 29 2.939475 2 C s - 13 0.736774 1 C pz 32 0.736767 2 C pz - 11 -0.664320 1 C px 30 0.664315 2 C px - + 60 12.121813 7 C s 79 -12.121721 8 C s + 63 -4.006312 7 C pz 82 -4.006213 8 C pz + 10 -2.939382 1 C s 29 2.939478 2 C s + 13 0.736774 1 C pz 32 0.736768 2 C pz + 11 -0.664320 1 C px 30 0.664316 2 C px + Vector 40 Occ=0.000000D+00 E= 2.504320D-02 MO Center= 7.4D-01, -2.6D-04, 4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -4884,168 +8549,169 @@ rate(mb/s): 0.00e+00 0.00e+00 62 0.838507 7 C py 81 0.838385 8 C py 98 -0.596579 9 F s 117 0.596749 10 F s 136 0.596735 11 F s 155 -0.596536 12 F s - 58 0.338788 7 C py 77 0.338776 8 C py + 58 0.338789 7 C py 77 0.338776 8 C py 101 0.189238 9 F pz 120 -0.189242 10 F pz - - Vector 41 Occ=0.000000D+00 E= 3.048636D-02 + + Vector 41 Occ=0.000000D+00 E= 3.048638D-02 MO Center= -2.7D+00, -2.6D-05, -1.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.210356 3 H s 44 -3.210170 4 H s - 47 3.210141 5 H s 50 -3.210326 6 H s - 12 -1.730898 1 C py 31 1.730887 2 C py + 41 3.210353 3 H s 44 -3.210167 4 H s + 47 3.210137 5 H s 50 -3.210322 6 H s + 12 -1.730894 1 C py 31 1.730882 2 C py 62 0.552334 7 C py 81 -0.552387 8 C py - 8 -0.387820 1 C py 27 0.387817 2 C py - + 8 -0.387819 1 C py 27 0.387817 2 C py + Vector 42 Occ=0.000000D+00 E= 3.302963D-02 MO Center= -2.7D+00, -8.4D-06, -6.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.449770 1 C pz 32 -1.449616 2 C pz - 10 0.335376 1 C s 29 0.335845 2 C s + 10 0.335376 1 C s 29 0.335846 2 C s 6 0.286821 1 C s 25 0.286819 2 C s 63 0.233649 7 C pz 82 -0.233837 8 C pz - + 5 -0.112906 1 C pz 24 0.112908 2 C pz + Vector 43 Occ=0.000000D+00 E= 3.940302D-02 MO Center= 1.0D+00, -3.4D-07, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.895643 7 C s 79 -5.895569 8 C s - 63 -1.686201 7 C pz 82 -1.686186 8 C pz - 61 -0.633569 7 C px 80 0.633541 8 C px + 60 5.895648 7 C s 79 -5.895574 8 C s + 63 -1.686202 7 C pz 82 -1.686187 8 C pz + 61 -0.633569 7 C px 80 0.633542 8 C px 57 -0.538326 7 C px 76 0.538337 8 C px 53 -0.502654 7 C px 72 0.502665 8 C px - + Vector 44 Occ=0.000000D+00 E= 5.381108D-02 MO Center= 1.1D+00, 2.9D-05, 2.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.127396 1 C s 29 1.127493 2 C s - 63 -0.981565 7 C pz 82 0.981683 8 C pz - 61 -0.707147 7 C px 80 -0.707031 8 C px + 63 -0.981564 7 C pz 82 0.981683 8 C pz + 61 -0.707147 7 C px 80 -0.707030 8 C px 41 -0.575554 3 H s 44 -0.575458 4 H s 47 -0.575443 5 H s 50 -0.575538 6 H s - + Vector 45 Occ=0.000000D+00 E= 7.725704D-02 MO Center= 5.5D-01, 1.5D-04, -4.6D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 3.793173 7 C py 81 -3.793173 8 C py - 98 -0.873841 9 F s 117 0.873509 10 F s + 98 -0.873840 9 F s 117 0.873509 10 F s 136 -0.873512 11 F s 155 0.873842 12 F s - 12 -0.823698 1 C py 31 0.823683 2 C py + 12 -0.823698 1 C py 31 0.823684 2 C py 41 -0.354732 3 H s 44 0.355110 4 H s - + Vector 46 Occ=0.000000D+00 E= 8.132469D-02 MO Center= -2.2D+00, -1.7D-04, -3.8D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.669023 7 C s 79 -4.669023 8 C s - 10 3.957891 1 C s 29 -3.957867 2 C s + 60 4.669034 7 C s 79 -4.669034 8 C s + 10 3.957898 1 C s 29 -3.957873 2 C s 11 -2.065088 1 C px 30 2.065083 2 C px - 13 -1.572963 1 C pz 32 -1.572934 2 C pz + 13 -1.572966 1 C pz 32 -1.572937 2 C pz 6 0.709295 1 C s 25 -0.709296 2 C s - + Vector 47 Occ=0.000000D+00 E= 8.238392D-02 - MO Center= -3.1D+00, 4.9D-04, -2.3D-06, r^2= 1.1D+01 + MO Center= -3.1D+00, 4.9D-04, -2.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.541479 3 H s 44 -1.540994 4 H s - 47 -1.540982 5 H s 50 1.541463 6 H s + 41 1.541480 3 H s 44 -1.540996 4 H s + 47 -1.540981 5 H s 50 1.541462 6 H s 40 -0.897468 3 H s 43 0.897382 4 H s 46 0.897380 5 H s 49 -0.897461 6 H s 8 0.605052 1 C py 27 0.605044 2 C py - + Vector 48 Occ=0.000000D+00 E= 8.504348D-02 MO Center= 1.1D+00, -1.9D-04, 6.0D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.946172 7 C pz 82 -1.944992 8 C pz - 10 -1.124115 1 C s 29 -1.120357 2 C s - 13 -0.842841 1 C pz 32 0.844176 2 C pz + 63 1.946173 7 C pz 82 -1.944991 8 C pz + 10 -1.124119 1 C s 29 -1.120353 2 C s + 13 -0.842840 1 C pz 32 0.844177 2 C pz 61 -0.413491 7 C px 80 -0.413479 8 C px - 41 0.401377 3 H s 44 0.402014 4 H s - - Vector 49 Occ=0.000000D+00 E= 8.824335D-02 + 41 0.401376 3 H s 44 0.402014 4 H s + + Vector 49 Occ=0.000000D+00 E= 8.824334D-02 MO Center= -2.6D+00, -5.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.904214 1 C s 29 -26.904663 2 C s - 60 10.981137 7 C s 79 -10.981058 8 C s - 13 -9.828102 1 C pz 32 -9.827941 2 C pz - 63 -3.113142 7 C pz 82 -3.113371 8 C pz - 41 2.647686 3 H s 44 2.647887 4 H s - - Vector 50 Occ=0.000000D+00 E= 9.564572D-02 + 10 26.904212 1 C s 29 -26.904659 2 C s + 60 10.981152 7 C s 79 -10.981073 8 C s + 13 -9.828101 1 C pz 32 -9.827939 2 C pz + 63 -3.113146 7 C pz 82 -3.113375 8 C pz + 41 2.647684 3 H s 44 2.647886 4 H s + + Vector 50 Occ=0.000000D+00 E= 9.564571D-02 MO Center= -2.4D+00, 3.5D-05, 1.2D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.008350 1 C s 29 4.004960 2 C s - 41 -1.798359 3 H s 44 -1.797833 4 H s - 47 -1.797957 5 H s 50 -1.798487 6 H s - 63 1.032950 7 C pz 82 -1.032227 8 C pz + 10 4.008344 1 C s 29 4.004967 2 C s + 41 -1.798358 3 H s 44 -1.797833 4 H s + 47 -1.797957 5 H s 50 -1.798488 6 H s + 63 1.032955 7 C pz 82 -1.032223 8 C pz 6 -0.934449 1 C s 25 -0.934359 2 C s - + Vector 51 Occ=0.000000D+00 E= 9.997678D-02 - MO Center= 3.6D-02, -2.9D-04, -1.5D-05, r^2= 1.1D+01 + MO Center= 3.6D-02, -2.9D-04, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.743391 3 H s 44 -1.744131 4 H s - 47 -1.744089 5 H s 50 1.743395 6 H s - 12 -1.381295 1 C py 31 -1.381295 2 C py - 62 0.655078 7 C py 81 0.655168 8 C py + 41 1.743393 3 H s 44 -1.744133 4 H s + 47 -1.744087 5 H s 50 1.743393 6 H s + 12 -1.381297 1 C py 31 -1.381293 2 C py + 62 0.655077 7 C py 81 0.655168 8 C py 98 -0.451300 9 F s 117 0.451341 10 F s - + Vector 52 Occ=0.000000D+00 E= 1.013118D-01 MO Center= 1.1D-01, 1.6D-05, -1.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.502004 7 C s 79 -26.502027 8 C s - 10 -8.809816 1 C s 29 8.810337 2 C s - 63 -6.294127 7 C pz 82 -6.294341 8 C pz + 60 26.502093 7 C s 79 -26.502116 8 C s + 10 -8.809834 1 C s 29 8.810357 2 C s + 63 -6.294150 7 C pz 82 -6.294364 8 C pz 61 -3.730150 7 C px 80 3.730206 8 C px - 13 1.956644 1 C pz 32 1.956568 2 C pz - + 13 1.956656 1 C pz 32 1.956580 2 C pz + Vector 53 Occ=0.000000D+00 E= 1.050847D-01 - MO Center= -1.4D+00, 7.3D-05, -8.7D-05, r^2= 1.9D+01 + MO Center= -1.4D+00, 7.2D-05, -8.6D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 22.045135 7 C s 79 -22.045121 8 C s - 63 -5.622419 7 C pz 82 -5.622525 8 C pz - 41 -2.749697 3 H s 44 -2.749212 4 H s - 47 2.749283 5 H s 50 2.749720 6 H s - 10 1.845077 1 C s 13 1.836289 1 C pz - + 60 22.045080 7 C s 79 -22.045066 8 C s + 63 -5.622406 7 C pz 82 -5.622513 8 C pz + 41 -2.749697 3 H s 44 -2.749214 4 H s + 47 2.749282 5 H s 50 2.749720 6 H s + 10 1.845083 1 C s 13 1.836289 1 C pz + Vector 54 Occ=0.000000D+00 E= 1.102380D-01 - MO Center= -1.9D+00, -5.9D-05, 1.0D-05, r^2= 1.4D+01 + MO Center= -1.9D+00, -5.9D-05, 1.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.404292 3 H s 44 -3.404371 4 H s - 47 -3.404284 5 H s 50 3.404222 6 H s - 12 -2.298716 1 C py 31 -2.298628 2 C py + 41 3.404298 3 H s 44 -3.404375 4 H s + 47 -3.404279 5 H s 50 3.404216 6 H s + 12 -2.298722 1 C py 31 -2.298622 2 C py 40 0.420814 3 H s 43 -0.420802 4 H s - 46 -0.420803 5 H s 49 0.420816 6 H s - + 46 -0.420803 5 H s 49 0.420815 6 H s + Vector 55 Occ=0.000000D+00 E= 1.298222D-01 - MO Center= -9.1D-01, 7.6D-05, -5.9D-05, r^2= 2.1D+01 + MO Center= -9.1D-01, 7.5D-05, -6.0D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 26.063948 7 C s 79 -26.063957 8 C s - 10 -18.771120 1 C s 29 18.771156 2 C s - 63 -7.521665 7 C pz 82 -7.521754 8 C pz - 13 4.230713 1 C pz 32 4.230733 2 C pz - 61 1.849305 7 C px 80 -1.849308 8 C px - - Vector 56 Occ=0.000000D+00 E= 1.385570D-01 - MO Center= -3.0D+00, -1.7D-04, -2.2D-05, r^2= 1.9D+01 + 60 26.063943 7 C s 79 -26.063952 8 C s + 10 -18.771128 1 C s 29 18.771163 2 C s + 63 -7.521664 7 C pz 82 -7.521752 8 C pz + 13 4.230714 1 C pz 32 4.230734 2 C pz + 61 1.849306 7 C px 80 -1.849308 8 C px + + Vector 56 Occ=0.000000D+00 E= 1.385571D-01 + MO Center= -3.0D+00, -1.7D-04, -2.4D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.435709 1 C py 31 -8.435739 2 C py - 41 -8.196222 3 H s 44 8.196479 4 H s - 47 -8.196529 5 H s 50 8.196270 6 H s + 12 8.435703 1 C py 31 -8.435737 2 C py + 41 -8.196218 3 H s 44 8.196474 4 H s + 47 -8.196529 5 H s 50 8.196271 6 H s 62 0.601426 7 C py 81 -0.601431 8 C py - 8 -0.339996 1 C py 27 0.339998 2 C py - + 8 -0.339997 1 C py 27 0.339999 2 C py + Vector 57 Occ=0.000000D+00 E= 1.620349D-01 MO Center= -3.4D-01, 4.6D-07, 2.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5054,18 +8720,18 @@ rate(mb/s): 0.00e+00 0.00e+00 61 -1.003173 7 C px 80 -1.003191 8 C px 40 0.982092 3 H s 43 0.982115 4 H s 46 0.982095 5 H s 49 0.982071 6 H s - 10 -0.784292 1 C s 29 -0.783719 2 C s - + 10 -0.784294 1 C s 29 -0.783718 2 C s + Vector 58 Occ=0.000000D+00 E= 1.954090D-01 - MO Center= 3.7D-02, 1.9D-05, -8.8D-06, r^2= 1.0D+01 + MO Center= 3.7D-02, 1.9D-05, -8.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 17.309760 1 C s 29 -17.309775 2 C s - 60 15.839997 7 C s 79 -15.839948 8 C s - 13 -4.313127 1 C pz 32 -4.313139 2 C pz - 63 -4.172323 7 C pz 82 -4.172313 8 C pz - 61 1.460678 7 C px 80 -1.460710 8 C px - + 10 17.309753 1 C s 29 -17.309768 2 C s + 60 15.840004 7 C s 79 -15.839954 8 C s + 13 -4.313125 1 C pz 32 -4.313137 2 C pz + 63 -4.172324 7 C pz 82 -4.172314 8 C pz + 61 1.460678 7 C px 80 -1.460709 8 C px + Vector 59 Occ=0.000000D+00 E= 2.161536D-01 MO Center= 7.7D-01, 3.2D-05, 3.1D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5075,187 +8741,187 @@ rate(mb/s): 0.00e+00 0.00e+00 12 0.506749 1 C py 31 0.506764 2 C py 41 -0.499691 3 H s 44 0.499662 4 H s 47 0.499683 5 H s 50 -0.499715 6 H s - + Vector 60 Occ=0.000000D+00 E= 2.224381D-01 - MO Center= 2.9D-01, -3.1D-06, 8.8D-04, r^2= 1.4D+01 + MO Center= 2.9D-01, -3.0D-06, 8.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.959655 7 C s 79 -38.958983 8 C s - 10 -23.140418 1 C s 29 23.141278 2 C s - 63 -9.004950 7 C pz 82 -9.004911 8 C pz - 13 5.782305 1 C pz 32 5.782055 2 C pz - 61 -2.621667 7 C px 80 2.621683 8 C px - + 60 38.959680 7 C s 79 -38.959006 8 C s + 10 -23.140456 1 C s 29 23.141319 2 C s + 63 -9.004955 7 C pz 82 -9.004916 8 C pz + 13 5.782317 1 C pz 32 5.782066 2 C pz + 61 -2.621670 7 C px 80 2.621685 8 C px + Vector 61 Occ=0.000000D+00 E= 2.235108D-01 MO Center= 9.3D-01, -2.9D-05, -8.9D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.776877 1 C s 29 0.752084 2 C s - 79 0.681739 8 C s 60 0.639317 7 C s - 98 -0.493575 9 F s 117 -0.493621 10 F s - 136 -0.495628 11 F s 155 -0.495582 12 F s - 100 0.391744 9 F py 119 -0.391695 10 F py - + 10 0.776919 1 C s 29 0.752042 2 C s + 79 0.681810 8 C s 60 0.639246 7 C s + 98 -0.493572 9 F s 117 -0.493618 10 F s + 136 -0.495631 11 F s 155 -0.495586 12 F s + 100 0.391742 9 F py 119 -0.391694 10 F py + Vector 62 Occ=0.000000D+00 E= 2.387214D-01 MO Center= -2.6D+00, -1.5D-06, 7.0D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 30.754868 1 C s 29 -30.754826 2 C s - 60 -19.521688 7 C s 79 19.521656 8 C s - 13 -9.642243 1 C pz 32 -9.642241 2 C pz - 63 4.575014 7 C pz 82 4.574995 8 C pz - 6 -2.355345 1 C s 25 2.355351 2 C s - + 10 30.754843 1 C s 29 -30.754801 2 C s + 60 -19.521647 7 C s 79 19.521615 8 C s + 13 -9.642236 1 C pz 32 -9.642234 2 C pz + 63 4.575004 7 C pz 82 4.574985 8 C pz + 6 -2.355346 1 C s 25 2.355351 2 C s + Vector 63 Occ=0.000000D+00 E= 2.577871D-01 MO Center= 9.3D-01, 3.3D-04, 2.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.843114 9 F pz 120 0.842970 10 F pz 139 -0.842934 11 F pz 158 0.843079 12 F pz - 41 0.821741 3 H s 44 -0.821551 4 H s + 41 0.821741 3 H s 44 -0.821552 4 H s 47 -0.821531 5 H s 50 0.821719 6 H s 58 -0.636405 7 C py 77 -0.636386 8 C py - + Vector 64 Occ=0.000000D+00 E= 2.694055D-01 MO Center= -3.5D-01, -2.0D-04, 1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.649923 1 C s 29 2.649002 2 C s + 10 2.649924 1 C s 29 2.649001 2 C s 56 1.912801 7 C s 75 1.912760 8 C s - 60 -1.603093 7 C s 79 -1.600361 8 C s + 60 -1.603096 7 C s 79 -1.600359 8 C s 61 0.931499 7 C px 80 0.931276 8 C px 11 0.842722 1 C px 30 0.842567 2 C px - + Vector 65 Occ=0.000000D+00 E= 2.828652D-01 - MO Center= 6.9D-02, 8.9D-05, -2.5D-05, r^2= 1.1D+01 + MO Center= 6.9D-02, 8.9D-05, -2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.325833 1 C py 31 -3.325823 2 C py - 41 -2.400396 3 H s 44 2.399980 4 H s - 47 -2.399972 5 H s 50 2.400387 6 H s + 12 3.325831 1 C py 31 -3.325821 2 C py + 41 -2.400394 3 H s 44 2.399979 4 H s + 47 -2.399972 5 H s 50 2.400386 6 H s 62 -1.090956 7 C py 81 1.090946 8 C py - 40 -0.966845 3 H s 43 0.966713 4 H s - - Vector 66 Occ=0.000000D+00 E= 2.860087D-01 + 40 -0.966844 3 H s 43 0.966712 4 H s + + Vector 66 Occ=0.000000D+00 E= 2.860086D-01 MO Center= -2.5D-01, -1.7D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 27.201541 7 C s 79 -27.201732 8 C s - 10 -12.351576 1 C s 29 12.351864 2 C s - 63 -6.756874 7 C pz 82 -6.756888 8 C pz - 61 -2.045397 7 C px 80 2.045476 8 C px + 60 27.201525 7 C s 79 -27.201717 8 C s + 10 -12.351563 1 C s 29 12.351852 2 C s + 63 -6.756870 7 C pz 82 -6.756884 8 C pz + 61 -2.045396 7 C px 80 2.045475 8 C px 11 -1.636727 1 C px 30 1.636818 2 C px - + Vector 67 Occ=0.000000D+00 E= 3.177769D-01 MO Center= 1.1D+00, 2.1D-04, 8.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.583015 9 F py 119 1.583197 10 F py - 138 1.583078 11 F py 157 1.582891 12 F py - 62 -1.183913 7 C py 81 -1.183671 8 C py - 12 0.293794 1 C py 31 0.293602 2 C py - 41 -0.239711 3 H s 44 0.239677 4 H s - + 100 1.583016 9 F py 119 1.583197 10 F py + 138 1.583077 11 F py 157 1.582891 12 F py + 62 -1.183914 7 C py 81 -1.183670 8 C py + 12 0.293795 1 C py 31 0.293600 2 C py + 41 -0.239712 3 H s 44 0.239678 4 H s + Vector 68 Occ=0.000000D+00 E= 3.199037D-01 - MO Center= 1.5D+00, -2.7D-04, 4.7D-05, r^2= 9.3D+00 + MO Center= 1.5D+00, -2.7D-04, 4.8D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.925122 9 F px 118 0.925190 10 F px 137 0.925146 11 F px 156 0.925084 12 F px - 61 -0.654611 7 C px 80 -0.654556 8 C px - 98 0.644718 9 F s 117 0.644386 10 F s - 136 0.644360 11 F s 155 0.644695 12 F s - + 61 -0.654612 7 C px 80 -0.654556 8 C px + 98 0.644718 9 F s 117 0.644385 10 F s + 136 0.644360 11 F s 155 0.644694 12 F s + Vector 69 Occ=0.000000D+00 E= 3.258298D-01 - MO Center= -5.4D-01, 1.2D-04, -3.8D-05, r^2= 1.6D+01 + MO Center= -5.4D-01, 1.2D-04, -3.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 6.462346 1 C py 31 -6.462378 2 C py - 41 -4.201316 3 H s 44 4.201348 4 H s - 47 -4.201385 5 H s 50 4.201352 6 H s - 62 -3.270420 7 C py 81 3.270468 8 C py - 40 -1.305684 3 H s 43 1.305603 4 H s - + 12 6.462341 1 C py 31 -6.462373 2 C py + 41 -4.201313 3 H s 44 4.201344 4 H s + 47 -4.201382 5 H s 50 4.201349 6 H s + 62 -3.270423 7 C py 81 3.270472 8 C py + 40 -1.305683 3 H s 43 1.305602 4 H s + Vector 70 Occ=0.000000D+00 E= 3.483851D-01 - MO Center= -3.8D-01, 7.0D-05, -7.9D-06, r^2= 1.4D+01 + MO Center= -3.8D-01, 7.0D-05, -7.8D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.994761 1 C py 31 -5.994747 2 C py - 41 -4.423029 3 H s 44 4.422483 4 H s - 47 -4.422994 5 H s 50 4.422472 6 H s - 62 2.759451 7 C py 81 -2.759447 8 C py - 40 -1.349792 3 H s 43 1.347772 4 H s - + 12 5.994773 1 C py 31 -5.994759 2 C py + 41 -4.423024 3 H s 44 4.422504 4 H s + 47 -4.422990 5 H s 50 4.422494 6 H s + 62 2.759448 7 C py 81 -2.759444 8 C py + 40 -1.349743 3 H s 43 1.347825 4 H s + Vector 71 Occ=0.000000D+00 E= 3.483952D-01 MO Center= 8.2D-01, 4.9D-05, 2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.088198 7 C pz 82 -2.088527 8 C pz - 60 2.020941 7 C s 79 2.018282 8 C s - 98 -1.661852 9 F s 117 -1.664489 10 F s - 136 -1.661008 11 F s 155 -1.664872 12 F s - 10 -0.894785 1 C s 29 -0.891226 2 C s - + 63 2.088198 7 C pz 82 -2.088529 8 C pz + 60 2.020946 7 C s 79 2.018280 8 C s + 98 -1.661932 9 F s 117 -1.664412 10 F s + 136 -1.661087 11 F s 155 -1.664795 12 F s + 10 -0.894789 1 C s 29 -0.891222 2 C s + Vector 72 Occ=0.000000D+00 E= 3.627279D-01 MO Center= 4.5D-01, -3.9D-05, -2.5D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 18.815947 1 C s 29 -18.816344 2 C s - 60 -8.033376 7 C s 79 8.034202 8 C s + 10 18.815944 1 C s 29 -18.816343 2 C s + 60 -8.033371 7 C s 79 8.034202 8 C s 13 -4.207004 1 C pz 32 -4.207035 2 C pz 11 2.068285 1 C px 30 -2.068482 2 C px - 98 1.115655 9 F s 117 1.115341 10 F s - + 98 1.115655 9 F s 117 1.115338 10 F s + Vector 73 Occ=0.000000D+00 E= 3.648424D-01 - MO Center= 3.7D-02, 9.5D-03, -3.9D-05, r^2= 9.4D+00 + MO Center= 3.7D-02, 9.5D-03, -4.0D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.854546 7 C s 79 2.852958 8 C s - 98 -2.564719 9 F s 155 -2.564483 12 F s - 117 -2.529534 10 F s 136 -2.529323 11 F s + 60 2.854551 7 C s 79 2.852953 8 C s + 98 -2.564717 9 F s 155 -2.564480 12 F s + 117 -2.529537 10 F s 136 -2.529325 11 F s 63 -1.565914 7 C pz 82 1.565846 8 C pz - 10 -1.479199 1 C s 29 -1.475930 2 C s - + 10 -1.479210 1 C s 29 -1.475920 2 C s + Vector 74 Occ=0.000000D+00 E= 3.652487D-01 MO Center= 1.1D+00, -9.8D-03, 6.1D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -2.942741 10 F s 136 -2.942176 11 F s - 98 2.911793 9 F s 155 2.911180 12 F s + 117 -2.942740 10 F s 136 -2.942172 11 F s + 98 2.911795 9 F s 155 2.911182 12 F s 58 -0.863020 7 C py 77 -0.862733 8 C py - 100 -0.824143 9 F py 119 -0.827308 10 F py - 138 -0.826272 11 F py 157 -0.823108 12 F py - + 100 -0.824144 9 F py 119 -0.827308 10 F py + 138 -0.826271 11 F py 157 -0.823107 12 F py + Vector 75 Occ=0.000000D+00 E= 3.673605D-01 MO Center= 8.5D-01, -1.4D-04, -6.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.116798 1 C py 31 -2.116675 2 C py - 41 -1.605918 3 H s 44 1.605893 4 H s - 47 -1.605644 5 H s 50 1.605672 6 H s + 12 2.116803 1 C py 31 -2.116680 2 C py + 41 -1.605922 3 H s 44 1.605897 4 H s + 47 -1.605647 5 H s 50 1.605676 6 H s 100 -1.421369 9 F py 119 -1.421447 10 F py - 138 1.422040 11 F py 157 1.421969 12 F py - + 138 1.422041 11 F py 157 1.421970 12 F py + Vector 76 Occ=0.000000D+00 E= 3.902739D-01 MO Center= 8.9D-01, -1.1D-04, -6.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.066537 7 C s 79 -7.066617 8 C s - 61 -4.748856 7 C px 80 4.748895 8 C px - 10 -2.272913 1 C s 29 2.272952 2 C s - 11 -1.660405 1 C px 30 1.660425 2 C px - 99 1.154289 9 F px 118 1.154348 10 F px - + 60 7.066534 7 C s 79 -7.066614 8 C s + 61 -4.748856 7 C px 80 4.748894 8 C px + 10 -2.272907 1 C s 29 2.272946 2 C s + 11 -1.660405 1 C px 30 1.660424 2 C px + 99 1.154290 9 F px 118 1.154348 10 F px + Vector 77 Occ=0.000000D+00 E= 4.351810D-01 MO Center= 8.5D-01, 8.4D-05, -2.0D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.120426 9 F s 117 -4.119904 10 F s - 136 4.119962 11 F s 155 -4.120480 12 F s - 12 -3.610333 1 C py 31 3.610337 2 C py - 41 2.917862 3 H s 44 -2.917853 4 H s - 47 2.917860 5 H s 50 -2.917870 6 H s - + 136 4.119961 11 F s 155 -4.120479 12 F s + 12 -3.610336 1 C py 31 3.610340 2 C py + 41 2.917865 3 H s 44 -2.917855 4 H s + 47 2.917863 5 H s 50 -2.917872 6 H s + Vector 78 Occ=0.000000D+00 E= 4.535176D-01 MO Center= -3.0D+00, 2.3D-06, -2.2D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5265,41 +8931,937 @@ rate(mb/s): 0.00e+00 0.00e+00 5 -0.544716 1 C pz 24 0.544715 2 C pz 40 -0.358116 3 H s 43 -0.358116 4 H s 46 -0.358117 5 H s 49 -0.358117 6 H s - + Vector 79 Occ=0.000000D+00 E= 4.727815D-01 MO Center= 9.9D-01, 1.7D-04, -1.0D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.087172 7 C py 81 -2.087179 8 C py - 98 -1.780905 9 F s 117 1.779817 10 F s - 136 -1.779841 11 F s 155 1.780927 12 F s + 98 -1.780905 9 F s 117 1.779818 10 F s + 136 -1.779842 11 F s 155 1.780927 12 F s 58 1.349247 7 C py 77 -1.349251 8 C py - 12 1.262534 1 C py 31 -1.262534 2 C py - - Vector 80 Occ=0.000000D+00 E= 4.791329D-01 - MO Center= 9.3D-01, -2.4D-04, 6.5D-07, r^2= 5.4D+00 + 12 1.262536 1 C py 31 -1.262535 2 C py + + Vector 80 Occ=0.000000D+00 E= 4.791328D-01 + MO Center= 9.3D-01, -2.4D-04, 6.6D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 34.074872 7 C s 79 -34.074888 8 C s - 63 -8.267237 7 C pz 82 -8.267238 8 C pz - 10 -4.205688 1 C s 29 4.205691 2 C s + 60 34.074895 7 C s 79 -34.074911 8 C s + 63 -8.267243 7 C pz 82 -8.267244 8 C pz + 10 -4.205686 1 C s 29 4.205690 2 C s 56 4.180703 7 C s 75 -4.180718 8 C s - 98 -2.257083 9 F s 117 -2.258118 10 F s - + 98 -2.257085 9 F s 117 -2.258121 10 F s + Vector 81 Occ=0.000000D+00 E= 5.177824D-01 MO Center= 8.3D-01, -9.9D-05, -2.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.894061 7 C s 79 -40.894072 8 C s - 63 -9.447571 7 C pz 82 -9.447571 8 C pz - 10 -4.577207 1 C s 29 4.577211 2 C s - 98 -3.529622 9 F s 117 -3.530005 10 F s - 136 3.530016 11 F s 155 3.529631 12 F s - - + 60 40.894025 7 C s 79 -40.894036 8 C s + 63 -9.447563 7 C pz 82 -9.447562 8 C pz + 10 -4.577199 1 C s 29 4.577203 2 C s + 98 -3.529620 9 F s 117 -3.530003 10 F s + 136 3.530014 11 F s 155 3.529629 12 F s + + Vector 82 Occ=0.000000D+00 E= 5.688531D-01 + MO Center= -2.1D+00, -9.9D-06, 2.7D-05, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.521435 7 C s 79 -1.520935 8 C s + 10 1.435352 1 C s 29 1.435272 2 C s + 98 1.300143 9 F s 117 1.300162 10 F s + 136 1.300129 11 F s 155 1.300109 12 F s + 7 0.868959 1 C px 26 0.868910 2 C px + + Vector 83 Occ=0.000000D+00 E= 5.819461D-01 + MO Center= -2.6D+00, -4.1D-06, -2.9D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 16.118357 7 C s 79 -16.118413 8 C s + 63 -3.731610 7 C pz 82 -3.731634 8 C pz + 10 -3.346411 1 C s 29 3.346467 2 C s + 7 -1.432021 1 C px 26 1.432053 2 C px + 98 -0.932308 9 F s 117 -0.932320 10 F s + + Vector 84 Occ=0.000000D+00 E= 6.095022D-01 + MO Center= -3.0D+00, 3.4D-06, -5.6D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.083405 3 H s 44 -2.083389 4 H s + 47 -2.083396 5 H s 50 2.083414 6 H s + 12 -1.684790 1 C py 31 -1.684800 2 C py + 8 1.164115 1 C py 27 1.164114 2 C py + 4 -0.687095 1 C py 23 -0.687095 2 C py + + Vector 85 Occ=0.000000D+00 E= 6.528974D-01 + MO Center= 5.6D-01, -4.9D-07, 6.6D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.991480 7 C px 76 0.991462 8 C px + 53 -0.704456 7 C px 72 -0.704451 8 C px + 99 -0.284055 9 F px 118 -0.284056 10 F px + 137 -0.284050 11 F px 156 -0.284049 12 F px + 56 -0.281726 7 C s 75 -0.281761 8 C s + + Vector 86 Occ=0.000000D+00 E= 6.813315D-01 + MO Center= -3.0D+00, -2.7D-06, 2.6D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.387062 1 C s 29 -3.387059 2 C s + 9 -2.622558 1 C pz 28 -2.622559 2 C pz + 6 1.682332 1 C s 25 -1.682334 2 C s + 41 -1.673877 3 H s 44 -1.673911 4 H s + 47 1.673910 5 H s 50 1.673875 6 H s + + Vector 87 Occ=0.000000D+00 E= 7.106403D-01 + MO Center= 1.0D+00, 1.2D-05, -5.2D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.936073 7 C pz 78 -1.936049 8 C pz + 56 0.935668 7 C s 75 0.935671 8 C s + 63 0.544651 7 C pz 82 -0.544646 8 C pz + 55 -0.513722 7 C pz 74 0.513716 8 C pz + 94 -0.491537 9 F s 113 -0.491543 10 F s + + Vector 88 Occ=0.000000D+00 E= 7.729608D-01 + MO Center= -3.0D+00, 6.7D-06, 2.6D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.496931 3 H s 43 -1.496915 4 H s + 46 -1.496906 5 H s 49 1.496923 6 H s + 8 -0.893376 1 C py 27 -0.893363 2 C py + 12 -0.527021 1 C py 31 -0.527006 2 C py + 39 -0.494324 3 H s 42 0.494319 4 H s + + Vector 89 Occ=0.000000D+00 E= 7.848578D-01 + MO Center= 6.3D-01, -1.1D-06, -5.1D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 6.821914 7 C s 79 -6.821901 8 C s + 57 -2.078352 7 C px 76 2.078361 8 C px + 10 -1.783418 1 C s 29 1.783390 2 C s + 63 -1.672368 7 C pz 82 -1.672366 8 C pz + 6 0.782202 1 C s 25 -0.782184 2 C s + + Vector 90 Occ=0.000000D+00 E= 8.394185D-01 + MO Center= 9.8D-01, 3.1D-06, -2.8D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.462009 7 C py 77 2.461996 8 C py + 98 -2.467240 9 F s 117 2.467178 10 F s + 136 2.467174 11 F s 155 -2.467238 12 F s + 100 0.910247 9 F py 119 0.910216 10 F py + 138 0.910215 11 F py 157 0.910246 12 F py + + Vector 91 Occ=0.000000D+00 E= 8.423720D-01 + MO Center= -3.1D+00, 5.3D-06, -2.7D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.382848 1 C py 31 -4.382850 2 C py + 8 4.339501 1 C py 27 -4.339504 2 C py + 40 -2.931234 3 H s 43 2.931219 4 H s + 46 -2.931223 5 H s 49 2.931239 6 H s + 41 -2.597743 3 H s 44 2.597739 4 H s + + Vector 92 Occ=0.000000D+00 E= 8.460639D-01 + MO Center= -2.7D+00, -1.4D-05, -1.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.602751 1 C s 25 2.602751 2 C s + 10 -2.543046 1 C s 29 -2.543047 2 C s + 2 -1.362669 1 C s 21 -1.362669 2 C s + 41 1.020729 3 H s 44 1.020768 4 H s + 47 1.020770 5 H s 50 1.020735 6 H s + + Vector 93 Occ=0.000000D+00 E= 9.041094D-01 + MO Center= 7.0D-01, -4.6D-06, 7.8D-07, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.292360 7 C pz 78 6.292361 8 C pz + 60 5.137223 7 C s 79 -5.137229 8 C s + 56 -3.002658 7 C s 75 3.002685 8 C s + 98 -2.475060 9 F s 117 -2.475083 10 F s + 136 2.475081 11 F s 155 2.475056 12 F s + + Vector 94 Occ=0.000000D+00 E= 9.490476D-01 + MO Center= -2.8D+00, -8.0D-06, 4.1D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.670090 1 C s 29 2.669974 2 C s + 40 -1.628513 3 H s 43 -1.628526 4 H s + 46 -1.628518 5 H s 49 -1.628505 6 H s + 60 -1.318881 7 C s 79 -1.318821 8 C s + 98 0.748380 9 F s 117 0.748403 10 F s + + Vector 95 Occ=0.000000D+00 E= 9.957760D-01 + MO Center= -2.8D+00, 2.1D-06, -1.8D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 24.294906 1 C s 29 -24.294911 2 C s + 60 -15.943650 7 C s 79 15.943649 8 C s + 13 -5.108211 1 C pz 32 -5.108209 2 C pz + 63 3.277660 7 C pz 82 3.277653 8 C pz + 40 -1.994320 3 H s 43 -1.994341 4 H s + + Vector 96 Occ=0.000000D+00 E= 1.031306D+00 + MO Center= -2.6D+00, 1.8D-06, 1.2D-05, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.180664 1 C s 29 -10.180708 2 C s + 6 -5.767896 1 C s 25 5.767871 2 C s + 60 5.237930 7 C s 79 -5.237889 8 C s + 13 -2.712415 1 C pz 32 -2.712419 2 C pz + 9 1.965441 1 C pz 28 1.965452 2 C pz + + Vector 97 Occ=0.000000D+00 E= 1.040739D+00 + MO Center= 8.4D-01, -1.0D-05, -1.5D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 4.713456 7 C s 75 4.713316 8 C s + 59 1.462967 7 C pz 78 -1.463100 8 C pz + 52 -1.425449 7 C s 71 -1.425433 8 C s + 10 0.844613 1 C s 29 0.844351 2 C s + 60 -0.798247 7 C s 79 -0.798704 8 C s + + Vector 98 Occ=0.000000D+00 E= 1.074444D+00 + MO Center= 9.1D-01, 1.9D-05, -9.2D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.024455 7 C py 77 -8.024459 8 C py + 98 -4.954655 9 F s 117 4.954597 10 F s + 136 -4.954603 11 F s 155 4.954658 12 F s + 100 1.651909 9 F py 119 1.651888 10 F py + 138 -1.651892 11 F py 157 -1.651909 12 F py + + Vector 99 Occ=0.000000D+00 E= 1.132480D+00 + MO Center= -2.9D+00, -1.0D-05, -1.5D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.779200 1 C py 31 -3.779200 2 C py + 41 -2.782851 3 H s 44 2.782855 4 H s + 47 -2.782855 5 H s 50 2.782851 6 H s + 8 -1.672739 1 C py 27 1.672739 2 C py + 58 -1.007701 7 C py 77 1.007701 8 C py + + Vector 100 Occ=0.000000D+00 E= 1.209451D+00 + MO Center= 1.0D+00, -1.7D-05, -4.3D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.977823 7 C s 75 -8.977851 8 C s + 10 2.191760 1 C s 29 -2.191766 2 C s + 59 -1.954853 7 C pz 78 -1.954845 8 C pz + 52 -1.712454 7 C s 71 1.712462 8 C s + 98 -1.252180 9 F s 117 -1.252343 10 F s + + Vector 101 Occ=0.000000D+00 E= 1.228709D+00 + MO Center= -3.0D+00, 2.5D-08, -4.5D-08, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.070384 1 C dxz 35 -1.070384 2 C dxz + 10 -0.268734 1 C s 29 -0.268744 2 C s + 3 0.179209 1 C px 22 0.179209 2 C px + 60 0.174705 7 C s 79 0.174716 8 C s + 56 -0.160845 7 C s 75 -0.160873 8 C s + + Vector 102 Occ=0.000000D+00 E= 1.243387D+00 + MO Center= 1.0D+00, 2.7D-05, -3.0D-07, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.832404 7 C dxz 85 -0.832403 8 C dxz + 103 -0.312963 9 F dxy 122 0.312941 10 F dxy + 141 0.312940 11 F dxy 160 -0.312963 12 F dxy + 56 0.231878 7 C s 75 0.232082 8 C s + 99 -0.216179 9 F px 118 -0.216163 10 F px + + Vector 103 Occ=0.000000D+00 E= 1.275748D+00 + MO Center= 8.9D-01, -2.2D-05, 1.3D-05, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.726264 7 C dxy 84 0.726256 8 C dxy + 95 0.272057 9 F px 114 -0.272068 10 F px + 133 -0.272062 11 F px 152 0.272052 12 F px + 104 -0.256291 9 F dxz 123 0.256287 10 F dxz + 142 -0.256283 11 F dxz 161 0.256287 12 F dxz + + Vector 104 Occ=0.000000D+00 E= 1.317741D+00 + MO Center= -2.9D+00, -1.7D-07, 7.1D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157831 1 C dxy 34 1.157831 2 C dxy + 65 -0.143577 7 C dxy 84 -0.143574 8 C dxy + 62 -0.068431 7 C py 81 -0.068432 8 C py + 58 0.061773 7 C py 77 0.061769 8 C py + 100 0.057416 9 F py 119 0.057417 10 F py + + Vector 105 Occ=0.000000D+00 E= 1.354544D+00 + MO Center= 1.0D+00, 1.2D-05, -1.2D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.537124 7 C dxy 84 -0.537135 8 C dxy + 95 0.434682 9 F px 114 -0.434666 10 F px + 133 0.434668 11 F px 152 -0.434685 12 F px + 91 -0.344581 9 F px 110 0.344573 10 F px + 129 -0.344576 11 F px 148 0.344584 12 F px + + Vector 106 Occ=0.000000D+00 E= 1.490150D+00 + MO Center= 9.4D-01, 6.4D-05, 7.9D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.829335 1 C s 29 0.829333 2 C s + 96 -0.832300 9 F py 115 0.832250 10 F py + 134 0.832242 11 F py 153 -0.832294 12 F py + 59 -0.723467 7 C pz 78 0.723437 8 C pz + 60 -0.563169 7 C s 79 -0.563102 8 C s + + Vector 107 Occ=0.000000D+00 E= 1.526243D+00 + MO Center= 9.3D-01, 1.0D-04, 2.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.673094 9 F px 114 -0.673018 10 F px + 133 -0.673005 11 F px 152 0.673084 12 F px + 91 -0.400936 9 F px 110 0.400894 10 F px + 129 0.400888 11 F px 148 -0.400931 12 F px + 65 -0.356002 7 C dxy 84 -0.355992 8 C dxy + + Vector 108 Occ=0.000000D+00 E= 1.580545D+00 + MO Center= 9.6D-01, 2.4D-04, 8.6D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.360585 7 C py 77 -1.360560 8 C py + 98 -0.912020 9 F s 117 0.912152 10 F s + 136 -0.912104 11 F s 155 0.911971 12 F s + 97 0.779501 9 F pz 116 -0.779324 10 F pz + 135 -0.779279 11 F pz 154 0.779460 12 F pz + + Vector 109 Occ=0.000000D+00 E= 1.600299D+00 + MO Center= -1.2D+00, 2.0D-04, 1.6D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.950275 1 C dxy 34 -0.950270 2 C dxy + 95 0.400153 9 F px 114 -0.399924 10 F px + 133 0.399926 11 F px 152 -0.400175 12 F px + 65 -0.309987 7 C dxy 84 0.309993 8 C dxy + 99 -0.285834 9 F px 118 0.285651 10 F px + + Vector 110 Occ=0.000000D+00 E= 1.604104D+00 + MO Center= 9.8D-01, 1.7D-04, -8.9D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.595282 9 F pz 116 -0.595131 10 F pz + 135 0.595176 11 F pz 154 -0.595353 12 F pz + 100 0.574397 9 F py 119 0.574414 10 F py + 138 0.574467 11 F py 157 0.574446 12 F py + 98 -0.496393 9 F s 117 0.496470 10 F s + + Vector 111 Occ=0.000000D+00 E= 1.608172D+00 + MO Center= 1.1D+00, -1.7D-04, 4.7D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.769747 9 F px 114 0.769821 10 F px + 133 0.769501 11 F px 152 0.769426 12 F px + 99 -0.562737 9 F px 118 -0.562775 10 F px + 137 -0.562546 11 F px 156 -0.562507 12 F px + 10 -0.506013 1 C s 29 -0.503306 2 C s + + Vector 112 Occ=0.000000D+00 E= 1.609250D+00 + MO Center= 9.7D-01, -1.4D-04, -3.2D-04, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.743893 1 C s 29 -3.744224 2 C s + 60 3.646175 7 C s 79 -3.646075 8 C s + 63 -1.600764 7 C pz 82 -1.600651 8 C pz + 13 -0.702729 1 C pz 32 -0.702693 2 C pz + 97 -0.678844 9 F pz 116 -0.678991 10 F pz + + Vector 113 Occ=0.000000D+00 E= 1.619811D+00 + MO Center= -8.0D-01, 4.6D-04, -1.5D-05, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.844834 1 C dxy 34 -0.844835 2 C dxy + 12 0.590400 1 C py 31 -0.590402 2 C py + 58 0.485911 7 C py 77 -0.485903 8 C py + 95 -0.470305 9 F px 114 0.469775 10 F px + 133 -0.469792 11 F px 152 0.470306 12 F px + + Vector 114 Occ=0.000000D+00 E= 1.625518D+00 + MO Center= 1.1D+00, -6.6D-04, -8.2D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.064040 7 C s 79 -5.064054 8 C s + 10 -2.621465 1 C s 29 2.621512 2 C s + 63 -1.680362 7 C pz 82 -1.680326 8 C pz + 61 1.532230 7 C px 80 -1.532260 8 C px + 95 0.723085 9 F px 114 0.723552 10 F px + + Vector 115 Occ=0.000000D+00 E= 1.633781D+00 + MO Center= 9.7D-01, 1.8D-03, -5.2D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.800062 7 C pz 82 -0.800236 8 C pz + 97 0.717555 9 F pz 116 0.716271 10 F pz + 135 -0.716317 11 F pz 154 -0.717601 12 F pz + 59 -0.646573 7 C pz 78 0.646554 8 C pz + 101 -0.461908 9 F pz 120 -0.461968 10 F pz + + Vector 116 Occ=0.000000D+00 E= 1.636451D+00 + MO Center= 1.0D+00, -1.8D-03, 3.5D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.384837 9 F s 117 -1.384765 10 F s + 136 -1.384717 11 F s 155 1.384800 12 F s + 58 -0.996667 7 C py 77 -0.996621 8 C py + 96 -0.730677 9 F py 115 -0.730763 10 F py + 134 -0.730737 11 F py 153 -0.730653 12 F py + + Vector 117 Occ=0.000000D+00 E= 1.680368D+00 + MO Center= 9.2D-01, -5.7D-05, -8.3D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.807634 7 C pz 82 -0.807594 8 C pz + 59 0.723910 7 C pz 78 -0.723967 8 C pz + 101 -0.493339 9 F pz 120 -0.493362 10 F pz + 139 0.493364 11 F pz 158 0.493340 12 F pz + 97 0.468506 9 F pz 116 0.468564 10 F pz + + Vector 118 Occ=0.000000D+00 E= 1.685375D+00 + MO Center= -2.9D+00, -2.4D-06, 1.8D-07, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.811801 1 C s 25 0.811803 2 C s + 14 -0.686230 1 C dxx 33 -0.686230 2 C dxx + 10 -0.679145 1 C s 29 -0.679130 2 C s + 17 0.492398 1 C dyy 36 0.492397 2 C dyy + 39 -0.410076 3 H s 42 -0.410075 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.693540D+00 + MO Center= 1.0D+00, 6.2D-04, -3.1D-05, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.590943 7 C py 77 -2.590963 8 C py + 98 -2.060443 9 F s 117 2.059011 10 F s + 136 -2.059036 11 F s 155 2.060468 12 F s + 62 1.967350 7 C py 81 -1.967363 8 C py + 96 0.912238 9 F py 115 0.911614 10 F py + + Vector 120 Occ=0.000000D+00 E= 1.708206D+00 + MO Center= 1.0D+00, -6.8D-04, -1.2D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 18.371655 7 C s 79 -18.371643 8 C s + 63 -4.204669 7 C pz 82 -4.204683 8 C pz + 59 2.644689 7 C pz 78 2.644665 8 C pz + 98 -2.490792 9 F s 117 -2.491886 10 F s + 136 2.491871 11 F s 155 2.490773 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.728233D+00 + MO Center= 9.3D-01, 5.8D-05, 1.3D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.585119 7 C s 79 -5.585115 8 C s + 10 -4.039969 1 C s 29 4.039970 2 C s + 63 -1.197251 7 C pz 82 -1.197251 8 C pz + 13 0.856573 1 C pz 32 0.856572 2 C pz + 104 0.532627 9 F dxz 123 0.532584 10 F dxz + + Vector 122 Occ=0.000000D+00 E= 1.792132D+00 + MO Center= 1.0D+00, 9.1D-05, 3.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.209515 7 C py 81 -1.209524 8 C py + 94 0.853117 9 F s 113 -0.853060 10 F s + 132 0.853104 11 F s 151 -0.853163 12 F s + 98 -0.581173 9 F s 117 0.581073 10 F s + 136 -0.581161 11 F s 155 0.581278 12 F s + + Vector 123 Occ=0.000000D+00 E= 1.803224D+00 + MO Center= 9.3D-01, 9.3D-04, -4.3D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.445522 9 F s 117 -1.452164 10 F s + 136 -1.452147 11 F s 155 1.445505 12 F s + 58 -0.966047 7 C py 77 -0.966077 8 C py + 94 -0.734163 9 F s 113 0.735442 10 F s + 132 0.735387 11 F s 151 -0.734108 12 F s + + Vector 124 Occ=0.000000D+00 E= 1.803655D+00 + MO Center= 9.5D-01, -8.3D-04, 1.5D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.305775 7 C s 75 2.305738 8 C s + 98 -1.528493 9 F s 117 -1.522259 10 F s + 136 -1.522261 11 F s 155 -1.528488 12 F s + 60 1.083765 7 C s 79 1.083803 8 C s + 59 1.049495 7 C pz 78 -1.049514 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.824147D+00 + MO Center= 1.0D+00, -7.9D-05, 2.0D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.633599 9 F dxy 122 0.633652 10 F dxy + 141 -0.633554 11 F dxy 160 -0.633509 12 F dxy + 104 -0.594266 9 F dxz 123 0.594316 10 F dxz + 142 0.594221 11 F dxz 161 -0.594199 12 F dxz + 62 0.047510 7 C py 81 -0.047506 8 C py + + Vector 126 Occ=0.000000D+00 E= 1.829973D+00 + MO Center= 9.9D-01, 9.4D-04, -3.6D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.536001 7 C s 75 1.535982 8 C s + 98 -0.994143 9 F s 117 -0.993934 10 F s + 136 -0.993927 11 F s 155 -0.994134 12 F s + 60 0.759801 7 C s 79 0.759774 8 C s + 59 0.750373 7 C pz 78 -0.750371 8 C pz + + Vector 127 Occ=0.000000D+00 E= 1.834507D+00 + MO Center= 9.1D-01, -1.0D-03, -2.0D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.643445 9 F dxy 122 0.643728 10 F dxy + 141 0.643820 11 F dxy 160 0.643535 12 F dxy + 104 -0.565597 9 F dxz 123 0.566593 10 F dxz + 142 -0.566679 11 F dxz 161 0.565683 12 F dxz + 18 0.176297 1 C dyz 37 -0.176297 2 C dyz + + Vector 128 Occ=0.000000D+00 E= 1.857603D+00 + MO Center= 9.8D-01, -9.2D-05, -1.6D-05, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 8.890353 7 C s 79 -8.890376 8 C s + 56 2.000035 7 C s 75 -2.000085 8 C s + 10 -1.957691 1 C s 29 1.957697 2 C s + 98 -1.631627 9 F s 117 -1.631699 10 F s + 136 1.631730 11 F s 155 1.631659 12 F s + + Vector 129 Occ=0.000000D+00 E= 1.866742D+00 + MO Center= -2.8D+00, -5.2D-06, -1.6D-06, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141049 1 C dyz 37 -1.141049 2 C dyz + 39 -0.576858 3 H s 42 0.576860 4 H s + 45 0.576860 5 H s 48 -0.576858 6 H s + 41 0.568050 3 H s 44 -0.568049 4 H s + 47 -0.568051 5 H s 50 0.568052 6 H s + + Vector 130 Occ=0.000000D+00 E= 1.931529D+00 + MO Center= 1.0D+00, 4.9D-05, 1.4D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.306850 9 F s 113 -1.306650 10 F s + 132 -1.306644 11 F s 151 1.306847 12 F s + 68 -0.912169 7 C dyz 87 0.912167 8 C dyz + 58 -0.674953 7 C py 77 -0.674939 8 C py + 90 -0.411034 9 F s 109 0.410956 10 F s + + Vector 131 Occ=0.000000D+00 E= 1.932130D+00 + MO Center= -2.9D+00, -4.0D-05, 2.8D-08, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.620999 1 C dzz 38 -0.620999 2 C dzz + 9 0.585928 1 C pz 28 -0.585928 2 C pz + 17 0.557899 1 C dyy 36 0.557899 2 C dyy + 2 0.463404 1 C s 21 0.463404 2 C s + 5 -0.323366 1 C pz 24 0.323366 2 C pz + + Vector 132 Occ=0.000000D+00 E= 1.973857D+00 + MO Center= 9.5D-01, 8.7D-06, -5.9D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.738983 7 C px 76 -0.738984 8 C px + 104 0.691902 9 F dxz 123 0.691914 10 F dxz + 142 0.691918 11 F dxz 161 0.691906 12 F dxz + 60 0.621368 7 C s 79 -0.621373 8 C s + 66 -0.506678 7 C dxz 85 -0.506681 8 C dxz + + Vector 133 Occ=0.000000D+00 E= 1.974295D+00 + MO Center= 1.0D+00, 1.1D-05, 3.5D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.934893 9 F s 117 -0.934965 10 F s + 136 0.934711 11 F s 155 -0.934639 12 F s + 58 -0.748557 7 C py 77 0.748475 8 C py + 106 0.614869 9 F dyz 125 0.614847 10 F dyz + 144 0.614681 11 F dyz 163 0.614702 12 F dyz + + Vector 134 Occ=0.000000D+00 E= 1.979852D+00 + MO Center= 1.0D+00, -3.7D-06, -3.6D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.089964 9 F s 113 -1.089919 10 F s + 132 -1.090040 11 F s 151 1.090085 12 F s + 98 -0.972612 9 F s 117 0.972611 10 F s + 136 0.972859 11 F s 155 -0.972854 12 F s + 106 -0.643117 9 F dyz 125 -0.643113 10 F dyz + + Vector 135 Occ=0.000000D+00 E= 2.005191D+00 + MO Center= 9.3D-01, -2.5D-05, 1.2D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.791559 7 C s 79 -10.791544 8 C s + 59 4.064771 7 C pz 78 4.064791 8 C pz + 56 -3.298094 7 C s 75 3.298096 8 C s + 63 -2.311596 7 C pz 82 -2.311594 8 C pz + 98 -1.942488 9 F s 117 -1.942436 10 F s + + Vector 136 Occ=0.000000D+00 E= 2.045531D+00 + MO Center= 9.4D-01, -2.7D-05, -9.5D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.402169 9 F s 113 1.402222 10 F s + 132 1.402223 11 F s 151 1.402172 12 F s + 98 -0.798690 9 F s 117 -0.798734 10 F s + 136 -0.798766 11 F s 155 -0.798721 12 F s + 59 -0.779337 7 C pz 78 0.779231 8 C pz + + Vector 137 Occ=0.000000D+00 E= 2.116997D+00 + MO Center= -3.0D+00, -2.2D-07, -2.3D-07, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.464825 1 C s 29 -5.464826 2 C s + 60 -2.339249 7 C s 79 2.339251 8 C s + 6 -1.468141 1 C s 25 1.468141 2 C s + 13 -1.027874 1 C pz 32 -1.027874 2 C pz + 14 0.704723 1 C dxx 33 -0.704723 2 C dxx + + Vector 138 Occ=0.000000D+00 E= 2.176792D+00 + MO Center= -1.2D+00, 1.2D-05, 1.4D-05, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 13.908327 7 C s 79 -13.908293 8 C s + 63 -3.020452 7 C pz 82 -3.020440 8 C pz + 10 -2.031672 1 C s 29 2.031661 2 C s + 94 1.585145 9 F s 113 1.585085 10 F s + 132 -1.585049 11 F s 151 -1.585109 12 F s + + Vector 139 Occ=0.000000D+00 E= 2.179041D+00 + MO Center= -7.3D-01, 7.8D-06, 2.2D-05, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 17.522348 7 C s 79 -17.522301 8 C s + 63 -3.840889 7 C pz 82 -3.840873 8 C pz + 10 -3.708296 1 C s 29 3.708281 2 C s + 59 -2.092315 7 C pz 78 -2.092310 8 C pz + 94 1.710601 9 F s 113 1.710550 10 F s + + Vector 140 Occ=0.000000D+00 E= 2.207748D+00 + MO Center= 1.0D+00, 6.4D-04, 4.1D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.175163 9 F s 113 -1.173431 10 F s + 132 -1.173424 11 F s 151 1.175151 12 F s + 58 -0.752918 7 C py 77 -0.752903 8 C py + 90 -0.542917 9 F s 109 0.542218 10 F s + 128 0.542216 11 F s 147 -0.542912 12 F s + + Vector 141 Occ=0.000000D+00 E= 2.214222D+00 + MO Center= 8.8D-01, -6.6D-04, -4.0D-05, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.907363 9 F s 113 1.908474 10 F s + 132 1.908555 11 F s 151 1.907448 12 F s + 60 1.653114 7 C s 79 1.653903 8 C s + 98 -1.485262 9 F s 117 -1.485435 10 F s + 136 -1.485487 11 F s 155 -1.485313 12 F s + + Vector 142 Occ=0.000000D+00 E= 2.281386D+00 + MO Center= 1.0D+00, 2.5D-05, 1.0D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.798109 9 F dxy 122 -0.798085 10 F dxy + 141 -0.798084 11 F dxy 160 0.798108 12 F dxy + 66 0.771527 7 C dxz 85 -0.771521 8 C dxz + 104 0.332853 9 F dxz 123 0.332821 10 F dxz + 142 -0.332822 11 F dxz 161 -0.332854 12 F dxz + + Vector 143 Occ=0.000000D+00 E= 2.311896D+00 + MO Center= 1.0D+00, -3.8D-05, -4.2D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.549667 7 C py 77 -3.549671 8 C py + 94 -2.145387 9 F s 113 2.145502 10 F s + 132 -2.145514 11 F s 151 2.145394 12 F s + 90 0.639204 9 F s 109 -0.639250 10 F s + 128 0.639255 11 F s 147 -0.639207 12 F s + + Vector 144 Occ=0.000000D+00 E= 2.386520D+00 + MO Center= 1.0D+00, -3.5D-05, 4.0D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.071426 7 C dxy 84 1.071420 8 C dxy + 103 0.586961 9 F dxy 104 0.587531 9 F dxz + 122 0.587001 10 F dxy 123 -0.587553 10 F dxz + 141 0.586998 11 F dxy 142 0.587551 11 F dxz + 160 0.586958 12 F dxy 161 -0.587528 12 F dxz + + Vector 145 Occ=0.000000D+00 E= 2.440537D+00 + MO Center= 9.5D-01, -2.8D-06, -2.3D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 6.270685 7 C s 75 -6.270689 8 C s + 59 -4.039274 7 C pz 78 -4.039275 8 C pz + 60 2.258580 7 C s 79 -2.258578 8 C s + 64 -0.745370 7 C dxx 83 0.745372 8 C dxx + 63 -0.729757 7 C pz 82 -0.729756 8 C pz + + Vector 146 Occ=0.000000D+00 E= 2.531000D+00 + MO Center= -3.0D+00, -2.6D-07, -4.5D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.678396 1 C dyz 37 1.678396 2 C dyz + 12 -1.235094 1 C py 31 1.235094 2 C py + 41 0.875855 3 H s 44 -0.875855 4 H s + 47 0.875855 5 H s 50 -0.875855 6 H s + 39 -0.506457 3 H s 42 0.506457 4 H s + + Vector 147 Occ=0.000000D+00 E= 2.552497D+00 + MO Center= -2.9D+00, -1.1D-07, -8.0D-08, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -2.818321 7 C s 79 2.818321 8 C s + 6 2.780868 1 C s 25 -2.780868 2 C s + 9 -1.633903 1 C pz 28 -1.633903 2 C pz + 19 1.145654 1 C dzz 38 -1.145654 2 C dzz + 5 -0.769430 1 C pz 24 -0.769430 2 C pz + + Vector 148 Occ=0.000000D+00 E= 2.680842D+00 + MO Center= 1.0D+00, 2.5D-04, -4.2D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.318059 7 C dxy 84 -1.318063 8 C dxy + 103 0.562248 9 F dxy 122 0.561683 10 F dxy + 141 -0.561686 11 F dxy 160 -0.562251 12 F dxy + 104 0.532590 9 F dxz 123 -0.532509 10 F dxz + 142 -0.532512 11 F dxz 161 0.532593 12 F dxz + + Vector 149 Occ=0.000000D+00 E= 2.683823D+00 + MO Center= 1.0D+00, -2.5D-04, -2.9D-06, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.483560 7 C dxz 85 1.483563 8 C dxz + 60 -1.064488 7 C s 79 1.064487 8 C s + 10 0.733551 1 C s 29 -0.733552 2 C s + 103 0.650258 9 F dxy 122 -0.650752 10 F dxy + 141 0.650755 11 F dxy 160 -0.650261 12 F dxy + + Vector 150 Occ=0.000000D+00 E= 2.799559D+00 + MO Center= 1.0D+00, -5.7D-06, 1.4D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.607838 7 C s 75 1.607839 8 C s + 59 0.865966 7 C pz 78 -0.865966 8 C pz + 67 -0.620329 7 C dyy 86 -0.620327 8 C dyy + 94 -0.556228 9 F s 113 -0.556229 10 F s + 132 -0.556230 11 F s 151 -0.556228 12 F s + + Vector 151 Occ=0.000000D+00 E= 2.881767D+00 + MO Center= 1.0D+00, 1.8D-06, 3.3D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.000320 7 C py 77 -4.000318 8 C py + 94 -1.628300 9 F s 113 1.628302 10 F s + 132 -1.628301 11 F s 151 1.628301 12 F s + 98 -1.506632 9 F s 117 1.506613 10 F s + 136 -1.506610 11 F s 155 1.506630 12 F s + + Vector 152 Occ=0.000000D+00 E= 3.123201D+00 + MO Center= 9.9D-01, 1.1D-04, 5.5D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.132906 7 C s 75 2.132888 8 C s + 94 -1.671287 9 F s 113 -1.671086 10 F s + 132 -1.671079 11 F s 151 -1.671278 12 F s + 59 1.040112 7 C pz 78 -1.040105 8 C pz + 96 0.916235 9 F py 115 -0.916090 10 F py + + Vector 153 Occ=0.000000D+00 E= 3.155603D+00 + MO Center= 1.0D+00, -1.2D-04, 9.4D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.388858 7 C py 77 1.388855 8 C py + 68 1.257001 7 C dyz 87 -1.256995 8 C dyz + 94 -1.194814 9 F s 113 1.195101 10 F s + 132 1.195099 11 F s 151 -1.194815 12 F s + 54 0.935299 7 C py 73 0.935298 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.263976D+00 + MO Center= 1.0D+00, -2.6D-06, -1.9D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.996882 7 C s 75 -1.996880 8 C s + 59 -1.816216 7 C pz 78 -1.816218 8 C pz + 69 -0.966057 7 C dzz 88 0.966057 8 C dzz + 67 0.910470 7 C dyy 86 -0.910471 8 C dyy + 106 -0.597656 9 F dyz 125 0.597663 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.291636D+00 + MO Center= 1.0D+00, 7.2D-06, -5.8D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.068714 7 C s 75 -3.068727 8 C s + 60 -2.555010 7 C s 79 2.555012 8 C s + 59 1.684440 7 C pz 78 1.684446 8 C pz + 94 -1.580674 9 F s 113 -1.580650 10 F s + 132 1.580660 11 F s 151 1.580682 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.450640D+00 + MO Center= 1.0D+00, -1.3D-05, -2.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.286532 7 C py 77 -3.286535 8 C py + 68 2.123288 7 C dyz 87 2.123291 8 C dyz + 98 -1.600785 9 F s 117 1.600804 10 F s + 136 -1.600806 11 F s 155 1.600786 12 F s + 94 -1.244500 9 F s 113 1.244541 10 F s + + Vector 157 Occ=0.000000D+00 E= 3.979222D+00 + MO Center= -3.0D+00, -5.5D-08, 3.3D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.106867 1 C s 21 2.106866 2 C s + 17 -1.334373 1 C dyy 36 -1.334372 2 C dyy + 14 -1.310339 1 C dxx 33 -1.310338 2 C dxx + 19 -1.252786 1 C dzz 38 -1.252785 2 C dzz + 6 1.243666 1 C s 25 1.243665 2 C s + + Vector 158 Occ=0.000000D+00 E= 4.081513D+00 + MO Center= -3.0D+00, -3.4D-08, -3.4D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.071932 7 C s 79 -3.071932 8 C s + 6 -2.276523 1 C s 25 2.276524 2 C s + 2 -1.945963 1 C s 21 1.945964 2 C s + 19 1.718884 1 C dzz 38 -1.718885 2 C dzz + 17 1.285380 1 C dyy 36 -1.285380 2 C dyy + + Vector 159 Occ=0.000000D+00 E= 4.338856D+00 + MO Center= 9.9D-01, -6.3D-08, 8.5D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.861285 7 C s 71 1.861283 8 C s + 67 -1.579011 7 C dyy 86 -1.579009 8 C dyy + 69 -1.378138 7 C dzz 88 -1.378135 8 C dzz + 56 1.335664 7 C s 75 1.335662 8 C s + 64 -1.277093 7 C dxx 83 -1.277092 8 C dxx + + Vector 160 Occ=0.000000D+00 E= 4.758286D+00 + MO Center= 9.9D-01, 1.5D-07, -7.2D-07, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.826147 7 C s 79 -7.826146 8 C s + 56 -2.043089 7 C s 75 2.043089 8 C s + 69 1.900245 7 C dzz 88 -1.900247 8 C dzz + 10 -1.721973 1 C s 29 1.721973 2 C s + 67 1.670509 7 C dyy 86 -1.670511 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.487488D+00 + MO Center= 1.0D+00, 4.2D-05, 1.3D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.819896 9 F s 113 -6.819588 10 F s + 132 -6.819575 11 F s 151 6.819886 12 F s + 102 -1.938836 9 F dxx 121 1.938757 10 F dxx + 140 1.938754 11 F dxx 159 -1.938833 12 F dxx + 90 -1.864065 9 F s 109 1.863983 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.674461D+00 + MO Center= 8.4D-01, -4.3D-05, 4.6D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.673388 9 F s 113 7.673661 10 F s + 132 7.673631 11 F s 151 7.673359 12 F s + 98 -2.757824 9 F s 117 -2.757890 10 F s + 136 -2.757879 11 F s 155 -2.757812 12 F s + 60 2.734187 7 C s 79 2.734065 8 C s + + Vector 163 Occ=0.000000D+00 E= 6.058113D+00 + MO Center= 9.5D-01, 7.4D-06, -4.9D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.040652 7 C s 79 -31.040663 8 C s + 94 7.787162 9 F s 113 7.787072 10 F s + 132 -7.787104 11 F s 151 -7.787190 12 F s + 63 -6.711628 7 C pz 82 -6.711630 8 C pz + 10 -5.027808 1 C s 29 5.027811 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.808853D+00 + MO Center= 1.0D+00, -8.9D-06, -1.5D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.735261 9 F s 113 -9.735329 10 F s + 132 9.735338 11 F s 151 -9.735268 12 F s + 58 -6.154999 7 C py 77 6.154999 8 C py + 90 -2.557849 9 F s 109 2.557867 10 F s + 128 -2.557870 11 F s 147 2.557851 12 F s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-2.497647D+01 + MO Center= 1.0D+00, 1.0D+00, -2.5D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.683911 9 F s 146 -0.686408 12 F s + 108 0.155065 10 F s 127 -0.149673 11 F s + + Vector 2 Occ=1.000000D+00 E=-2.497646D+01 + MO Center= 1.0D+00, 4.8D-01, 8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.662548 12 F s 89 0.517087 9 F s + 108 0.506207 10 F s 127 -0.150930 11 F s + + Vector 3 Occ=1.000000D+00 E=-2.497646D+01 + MO Center= 1.0D+00, -5.4D-01, 6.2D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.672470 11 F s 108 -0.529159 10 F s + 89 0.463606 9 F s 146 0.195607 12 F s + + Vector 4 Occ=1.000000D+00 E=-2.497645D+01 + MO Center= 1.0D+00, -9.4D-01, -9.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.698546 11 F s 108 0.651970 10 F s + 146 -0.192293 12 F s 89 -0.187937 9 F s + + Vector 5 Occ=1.000000D+00 E=-1.058257D+01 + MO Center= 1.0D+00, 4.3D-09, -8.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.701687 7 C s 70 0.702630 8 C s + 52 0.034607 7 C s 71 0.034655 8 C s + + Vector 6 Occ=1.000000D+00 E=-1.058162D+01 + MO Center= 1.0D+00, 3.8D-09, 8.9D-04, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.702951 7 C s 70 -0.702008 8 C s + 52 0.035353 7 C s 71 -0.035306 8 C s + + Vector 7 Occ=1.000000D+00 E=-1.017837D+01 + MO Center= -3.0D+00, 1.1D-09, -4.8D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701956 1 C s 20 0.702006 2 C s + 2 0.034169 1 C s 21 0.034172 2 C s + + Vector 8 Occ=1.000000D+00 E=-1.017750D+01 + MO Center= -3.0D+00, 1.2D-09, 4.8D-05, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702302 1 C s 20 -0.702251 2 C s + 2 0.034677 1 C s 21 -0.034675 2 C s + + Vector 9 Occ=1.000000D+00 E=-1.524643D+00 + MO Center= 1.0D+00, 1.1D-04, 5.9D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.236609 9 F s 109 0.236579 10 F s + 128 0.236567 11 F s 147 0.236599 12 F s + 94 0.213510 9 F s 113 0.213483 10 F s + 132 0.213472 11 F s 151 0.213500 12 F s + 52 0.131501 7 C s 71 0.131496 8 C s + Vector 10 Occ=1.000000D+00 E=-1.511226D+00 MO Center= 1.0D+00, 1.2D-04, -5.8D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5309,16 +9871,17 @@ rate(mb/s): 0.00e+00 0.00e+00 128 -0.244223 11 F s 147 -0.244256 12 F s 94 0.219572 9 F s 113 0.219540 10 F s 132 -0.219549 11 F s 151 -0.219583 12 F s - + Vector 11 Occ=1.000000D+00 E=-1.469219D+00 - MO Center= 1.0D+00, -1.1D-04, 8.3D-05, r^2= 3.0D+00 + MO Center= 1.0D+00, -1.1D-04, 8.4D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.259235 9 F s 109 -0.259262 10 F s - 128 -0.259247 11 F s 147 0.259218 12 F s - 94 0.225649 9 F s 113 -0.225672 10 F s + 128 -0.259247 11 F s 147 0.259217 12 F s + 94 0.225649 9 F s 113 -0.225673 10 F s 132 -0.225657 11 F s 151 0.225631 12 F s - + 54 0.112786 7 C py 73 0.112780 8 C py + Vector 12 Occ=1.000000D+00 E=-1.458755D+00 MO Center= 1.0D+00, -1.2D-04, -8.3D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5327,17 +9890,20 @@ rate(mb/s): 0.00e+00 0.00e+00 132 0.262340 11 F s 151 -0.262313 12 F s 90 0.258399 9 F s 109 -0.258429 10 F s 128 0.258446 11 F s 147 -0.258415 12 F s - + 89 -0.116060 9 F s 108 0.116073 10 F s + Vector 13 Occ=1.000000D+00 E=-1.020748D+00 - MO Center= 9.9D-01, 1.7D-05, 3.5D-07, r^2= 1.5D+00 + MO Center= 9.9D-01, 1.7D-05, 3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.293943 7 C s 71 0.293943 8 C s 56 0.210209 7 C s 75 0.210210 8 C s 55 -0.207083 7 C pz 74 0.207083 8 C pz - + 51 -0.141601 7 C s 70 -0.141601 8 C s + 94 -0.121645 9 F s 113 -0.121642 10 F s + Vector 14 Occ=1.000000D+00 E=-8.782844D-01 - MO Center= 1.0D+00, 7.4D-05, 1.7D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.5D-05, 1.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.243247 7 C s 79 -0.243247 8 C s @@ -5345,7 +9911,7 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.233533 11 F py 149 -0.233553 12 F py 52 -0.194086 7 C s 71 0.194087 8 C s 56 -0.178278 7 C s 75 0.178279 8 C s - + Vector 15 Occ=1.000000D+00 E=-8.341286D-01 MO Center= 1.0D+00, 2.7D-04, -1.6D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5353,7 +9919,9 @@ rate(mb/s): 0.00e+00 0.00e+00 55 0.289517 7 C pz 74 -0.289520 8 C pz 92 -0.256939 9 F py 111 0.256858 10 F py 130 0.256860 11 F py 149 -0.256943 12 F py - + 96 -0.136755 9 F py 115 0.136712 10 F py + 134 0.136713 11 F py 153 -0.136757 12 F py + Vector 16 Occ=1.000000D+00 E=-8.263927D-01 MO Center= 1.0D+00, -2.4D-04, 2.6D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5363,9 +9931,9 @@ rate(mb/s): 0.00e+00 0.00e+00 131 -0.212043 11 F pz 150 0.212051 12 F pz 92 -0.170170 9 F py 111 -0.170280 10 F py 130 -0.170277 11 F py 149 -0.170166 12 F py - + Vector 17 Occ=1.000000D+00 E=-7.834865D-01 - MO Center= 1.0D+00, -5.8D-05, -2.4D-05, r^2= 3.6D+00 + MO Center= 1.0D+00, -5.8D-05, -2.5D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.228253 7 C py 73 -0.228259 8 C py @@ -5373,9 +9941,9 @@ rate(mb/s): 0.00e+00 0.00e+00 130 0.217045 11 F py 149 0.217025 12 F py 93 -0.210025 9 F pz 112 0.210023 10 F pz 131 0.210026 11 F pz 150 -0.210029 12 F pz - + Vector 18 Occ=1.000000D+00 E=-7.718574D-01 - MO Center= 9.9D-01, 6.6D-05, 9.1D-06, r^2= 2.8D+00 + MO Center= 9.9D-01, 6.6D-05, 9.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.258095 9 F px 110 0.258071 10 F px @@ -5383,9 +9951,9 @@ rate(mb/s): 0.00e+00 0.00e+00 53 0.242985 7 C px 72 0.242985 8 C px 95 0.155581 9 F px 114 0.155565 10 F px 133 0.155563 11 F px 152 0.155579 12 F px - + Vector 19 Occ=1.000000D+00 E=-7.289104D-01 - MO Center= 9.9D-01, 1.4D-04, -6.8D-06, r^2= 3.3D+00 + MO Center= 9.9D-01, 1.4D-04, -7.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.306252 9 F px 110 0.306207 10 F px @@ -5393,7 +9961,7 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.204025 7 C s 79 0.204024 8 C s 95 0.187802 9 F px 114 0.187773 10 F px 133 -0.187772 11 F px 152 -0.187803 12 F px - + Vector 20 Occ=1.000000D+00 E=-7.247694D-01 MO Center= -3.0D+00, 1.9D-06, -2.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5401,7 +9969,9 @@ rate(mb/s): 0.00e+00 0.00e+00 2 0.324275 1 C s 21 0.324275 2 C s 6 0.225844 1 C s 25 0.225845 2 C s 1 -0.161299 1 C s 20 -0.161299 2 C s - + 5 -0.132738 1 C pz 24 0.132738 2 C pz + 39 0.075267 3 H s 42 0.075266 4 H s + Vector 21 Occ=1.000000D+00 E=-7.009722D-01 MO Center= 1.0D+00, 1.3D-04, 3.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5411,7 +9981,7 @@ rate(mb/s): 0.00e+00 0.00e+00 60 -0.226541 7 C s 79 0.226542 8 C s 97 0.188123 9 F pz 116 0.188103 10 F pz 135 0.188097 11 F pz 154 0.188118 12 F pz - + Vector 22 Occ=1.000000D+00 E=-6.802097D-01 MO Center= 9.9D-01, -5.0D-05, 1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5420,18 +9990,20 @@ rate(mb/s): 0.00e+00 0.00e+00 129 -0.336099 11 F px 148 0.336083 12 F px 95 0.210995 9 F px 114 -0.211002 10 F px 133 -0.210977 11 F px 152 0.210969 12 F px - + 99 0.051481 9 F px 118 -0.051480 10 F px + Vector 23 Occ=1.000000D+00 E=-6.738908D-01 MO Center= 1.0D+00, -1.4D-04, -1.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.340811 9 F px 110 -0.340851 10 F px + 91 0.340810 9 F px 110 -0.340851 10 F px 129 0.340891 11 F px 148 -0.340849 12 F px 95 0.215781 9 F px 114 -0.215805 10 F px 133 0.215829 11 F px 152 -0.215805 12 F px - + 99 0.044755 9 F px 118 -0.044757 10 F px + Vector 24 Occ=1.000000D+00 E=-6.698940D-01 - MO Center= 1.0D+00, 7.6D-04, 5.8D-05, r^2= 3.5D+00 + MO Center= 1.0D+00, 7.6D-04, 5.9D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.274005 9 F py 111 0.273970 10 F py @@ -5439,17 +10011,17 @@ rate(mb/s): 0.00e+00 0.00e+00 93 -0.201898 9 F pz 112 0.201551 10 F pz 131 -0.201541 11 F pz 150 0.201885 12 F pz 96 0.170553 9 F py 115 0.170526 10 F py - + Vector 25 Occ=1.000000D+00 E=-6.649091D-01 MO Center= 1.0D+00, -8.0D-04, -3.9D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.313321 9 F pz 112 0.313549 10 F pz + 93 0.313320 9 F pz 112 0.313549 10 F pz 131 -0.313557 11 F pz 150 -0.313332 12 F pz 97 0.197123 9 F pz 116 0.197267 10 F pz 135 -0.197272 11 F pz 154 -0.197130 12 F pz 55 -0.192198 7 C pz 74 0.192198 8 C pz - + Vector 26 Occ=1.000000D+00 E=-6.495411D-01 MO Center= 1.0D+00, -1.5D-04, -6.1D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5459,18 +10031,19 @@ rate(mb/s): 0.00e+00 0.00e+00 92 0.248204 9 F py 111 0.248224 10 F py 130 -0.248237 11 F py 149 -0.248216 12 F py 97 -0.160360 9 F pz 116 0.160384 10 F pz - + Vector 27 Occ=1.000000D+00 E=-5.195553D-01 - MO Center= -3.0D+00, 3.5D-06, 4.9D-07, r^2= 2.0D+00 + MO Center= -3.0D+00, 3.5D-06, 5.0D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280790 1 C s 25 -0.280790 2 C s 2 0.263080 1 C s 21 -0.263080 2 C s 60 -0.213347 7 C s 79 0.213348 8 C s 5 0.179794 1 C pz 24 0.179794 2 C pz - + 39 0.145989 3 H s 42 0.145988 4 H s + Vector 28 Occ=1.000000D+00 E=-4.734842D-01 - MO Center= 9.9D-01, -1.3D-05, -5.7D-06, r^2= 2.1D+00 + MO Center= 9.9D-01, -1.3D-05, -5.6D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.394180 7 C px 72 0.394183 8 C px @@ -5478,50 +10051,57 @@ rate(mb/s): 0.00e+00 0.00e+00 91 -0.228081 9 F px 110 -0.228088 10 F px 129 -0.228090 11 F px 148 -0.228083 12 F px 95 -0.162607 9 F px 114 -0.162611 10 F px - + Vector 29 Occ=1.000000D+00 E=-4.185755D-01 - MO Center= -3.0D+00, 4.9D-06, 1.3D-07, r^2= 1.7D+00 + MO Center= -3.0D+00, 4.9D-06, 1.4D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.360340 1 C py 23 0.360340 2 C py 39 0.151958 3 H s 42 -0.151956 4 H s 45 -0.151956 5 H s 48 0.151958 6 H s - + 8 0.141559 1 C py 27 0.141559 2 C py + 40 0.060541 3 H s 43 -0.060538 4 H s + Vector 30 Occ=1.000000D+00 E=-3.804857D-01 - MO Center= -3.0D+00, -4.5D-06, -1.8D-07, r^2= 1.8D+00 + MO Center= -3.0D+00, -4.5D-06, -1.9D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430860 1 C pz 24 -0.430860 2 C pz - + 39 0.129494 3 H s 42 0.129497 4 H s + 45 0.129497 5 H s 48 0.129495 6 H s + 9 0.119652 1 C pz 28 -0.119652 2 C pz + 40 0.090421 3 H s 43 0.090421 4 H s + Vector 31 Occ=1.000000D+00 E=-2.945934D-01 - MO Center= -3.0D+00, -1.7D-06, 1.7D-07, r^2= 2.2D+00 + MO Center= -3.0D+00, -1.7D-06, 1.6D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.341161 1 C py 23 -0.341161 2 C py 39 0.196930 3 H s 42 -0.196930 4 H s 45 0.196930 5 H s 48 -0.196930 6 H s 8 0.180909 1 C py 27 -0.180910 2 C py - + 40 0.123032 3 H s 43 -0.123029 4 H s + Vector 32 Occ=1.000000D+00 E=-2.382050D-01 MO Center= 1.1D+00, -3.6D-04, -8.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.825148 7 C s 79 1.824267 8 C s + 60 1.825153 7 C s 79 1.824263 8 C s 98 -0.781069 9 F s 117 -0.781236 10 F s - 136 -0.781249 11 F s 155 -0.781069 12 F s - 63 0.600655 7 C pz 82 -0.600923 8 C pz + 136 -0.781249 11 F s 155 -0.781068 12 F s + 63 0.600654 7 C pz 82 -0.600924 8 C pz 11 -0.413189 1 C px 30 -0.413171 2 C px - + Vector 33 Occ=0.000000D+00 E=-2.121822D-01 MO Center= 9.7D-01, 7.2D-06, 4.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 14.307880 7 C s 79 -14.307922 8 C s - 63 -4.903058 7 C pz 82 -4.903064 8 C pz + 60 14.307877 7 C s 79 -14.307920 8 C s + 63 -4.903057 7 C pz 82 -4.903063 8 C pz 10 -2.693509 1 C s 29 2.693519 2 C s 13 0.741534 1 C pz 32 0.741540 2 C pz 98 0.298807 9 F s 117 0.298787 10 F s - + Vector 34 Occ=0.000000D+00 E=-2.058476D-01 MO Center= 9.7D-01, 3.8D-04, 1.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5531,36 +10111,37 @@ rate(mb/s): 0.00e+00 0.00e+00 136 0.609327 11 F s 155 -0.609516 12 F s 58 0.323688 7 C py 77 0.323685 8 C py 101 0.187360 9 F pz 120 -0.187359 10 F pz - + Vector 35 Occ=0.000000D+00 E=-1.875678D-01 MO Center= 1.0D+00, -1.9D-06, 1.6D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.979129 7 C s 79 -3.979047 8 C s + 60 3.979130 7 C s 79 -3.979048 8 C s 63 -1.083495 7 C pz 82 -1.083027 8 C pz 61 -0.743407 7 C px 80 0.743009 8 C px 57 -0.553528 7 C px 76 0.553582 8 C px 53 -0.509336 7 C px 72 0.509382 8 C px - + Vector 36 Occ=0.000000D+00 E=-1.858257D-01 - MO Center= 1.2D-01, -5.2D-07, -1.0D-04, r^2= 1.1D+01 + MO Center= 1.2D-01, -5.1D-07, -1.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.001645 7 C px 80 1.001991 8 C px - 60 -0.778570 7 C s 79 -0.780022 8 C s - 63 0.611207 7 C pz 82 -0.611591 8 C pz - 10 0.405587 1 C s 29 0.405743 2 C s + 60 -0.778568 7 C s 79 -0.780024 8 C s + 63 0.611206 7 C pz 82 -0.611592 8 C pz + 10 0.405587 1 C s 29 0.405744 2 C s 11 0.376155 1 C px 30 0.376246 2 C px - + Vector 37 Occ=0.000000D+00 E=-1.566428D-01 MO Center= 1.4D+00, 1.0D-05, -2.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.300785 7 C pz 82 -2.300918 8 C pz + 63 2.300783 7 C pz 82 -2.300920 8 C pz 101 -0.331631 9 F pz 120 -0.331632 10 F pz 139 0.331636 11 F pz 158 0.331637 12 F pz - 13 -0.247151 1 C pz 32 0.247161 2 C pz - + 13 -0.247150 1 C pz 32 0.247161 2 C pz + 10 0.123760 1 C s 29 0.123837 2 C s + Vector 38 Occ=0.000000D+00 E=-1.532836D-01 MO Center= 1.1D+00, 3.7D-05, -5.3D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5570,17 +10151,17 @@ rate(mb/s): 0.00e+00 0.00e+00 136 -0.907967 11 F s 155 0.907996 12 F s 12 -0.455788 1 C py 31 0.455789 2 C py 58 0.331929 7 C py 77 -0.331931 8 C py - + Vector 39 Occ=0.000000D+00 E=-1.294029D-01 MO Center= 1.8D+00, 4.8D-06, -1.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.085933 7 C s 79 -8.085919 8 C s + 60 8.085942 7 C s 79 -8.085929 8 C s 61 -4.153266 7 C px 80 4.153269 8 C px - 10 -2.015441 1 C s 29 2.015439 2 C s - 63 -1.498584 7 C pz 82 -1.498567 8 C pz + 10 -2.015442 1 C s 29 2.015441 2 C s + 63 -1.498587 7 C pz 82 -1.498570 8 C pz 11 -1.271593 1 C px 30 1.271590 2 C px - + Vector 40 Occ=0.000000D+00 E=-1.237180D-01 MO Center= 1.1D+00, -1.3D-05, -3.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5590,29 +10171,29 @@ rate(mb/s): 0.00e+00 0.00e+00 136 0.464194 11 F s 155 -0.464146 12 F s 58 -0.409430 7 C py 77 -0.409428 8 C py 94 0.405644 9 F s 113 -0.405654 10 F s - + Vector 41 Occ=0.000000D+00 E=-1.184346D-01 MO Center= 1.1D+00, -9.3D-06, 1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.890791 7 C s 79 -43.890779 8 C s - 63 -11.376983 7 C pz 82 -11.376959 8 C pz - 10 -6.239711 1 C s 29 6.239706 2 C s - 13 1.260372 1 C pz 32 1.260369 2 C pz + 60 43.890797 7 C s 79 -43.890786 8 C s + 63 -11.376985 7 C pz 82 -11.376960 8 C pz + 10 -6.239713 1 C s 29 6.239708 2 C s + 13 1.260373 1 C pz 32 1.260370 2 C pz 56 1.064834 7 C s 75 -1.064826 8 C s - + Vector 42 Occ=0.000000D+00 E=-1.123664D-01 MO Center= -1.7D+00, 2.7D-06, -3.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.648309 7 C px 80 0.648304 8 C px - 60 -0.526170 7 C s 79 -0.527000 8 C s - 63 0.445436 7 C pz 82 -0.445655 8 C pz + 60 -0.526178 7 C s 79 -0.526993 8 C s + 63 0.445438 7 C pz 82 -0.445652 8 C pz 3 0.353812 1 C px 22 0.353813 2 C px 11 0.294351 1 C px 30 0.294360 2 C px - - Vector 43 Occ=0.000000D+00 E=-2.532304D-02 - MO Center= 8.0D-01, 7.1D-05, 7.4D-05, r^2= 9.1D+00 + + Vector 43 Occ=0.000000D+00 E=-2.532305D-02 + MO Center= 8.0D-01, 7.1D-05, 7.5D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.089475 7 C s 75 1.089481 8 C s @@ -5620,47 +10201,47 @@ rate(mb/s): 0.00e+00 0.00e+00 138 -0.728719 11 F py 157 0.728812 12 F py 10 -0.589664 1 C s 29 -0.589483 2 C s 98 -0.402420 9 F s 117 -0.402389 10 F s - - Vector 44 Occ=0.000000D+00 E=-1.643591D-02 - MO Center= 9.4D-01, 2.3D-07, -3.8D-05, r^2= 9.0D+00 + + Vector 44 Occ=0.000000D+00 E=-1.643592D-02 + MO Center= 9.4D-01, 2.2D-07, -3.8D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 43.448108 7 C s 79 -43.448141 8 C s + 60 43.448111 7 C s 79 -43.448143 8 C s 63 -10.338184 7 C pz 82 -10.338188 8 C pz - 10 -5.829497 1 C s 29 5.829522 2 C s + 10 -5.829499 1 C s 29 5.829525 2 C s 98 -1.637306 9 F s 117 -1.637321 10 F s 136 1.637355 11 F s 155 1.637321 12 F s - + Vector 45 Occ=0.000000D+00 E=-1.403090D-02 MO Center= 8.9D-01, 2.8D-05, 2.2D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.682102 9 F px 118 -0.682062 10 F px + 99 0.682103 9 F px 118 -0.682062 10 F px 137 -0.682047 11 F px 156 0.682087 12 F px - 98 -0.466030 9 F s 117 0.466111 10 F s - 136 0.466097 11 F s 155 -0.466068 12 F s + 98 -0.466030 9 F s 117 0.466112 10 F s + 136 0.466097 11 F s 155 -0.466069 12 F s 58 0.225213 7 C py 77 0.225220 8 C py - - Vector 46 Occ=0.000000D+00 E= 3.477369D-03 + + Vector 46 Occ=0.000000D+00 E= 3.477367D-03 MO Center= 7.4D-01, 1.4D-05, 2.9D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.325282 7 C s 75 1.325241 8 C s - 60 -1.307227 7 C s 79 -1.306289 8 C s + 60 -1.307224 7 C s 79 -1.306292 8 C s 94 -0.469871 9 F s 98 0.468628 9 F s 113 -0.469862 10 F s 117 0.468657 10 F s 132 -0.469850 11 F s 136 0.468640 11 F s - + Vector 47 Occ=0.000000D+00 E= 2.031447D-02 MO Center= 7.2D-01, 5.5D-05, -6.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 9.792181 7 C s 79 -9.792218 8 C s - 63 -2.485624 7 C pz 82 -2.485630 8 C pz + 60 9.792180 7 C s 79 -9.792216 8 C s + 63 -2.485623 7 C pz 82 -2.485630 8 C pz 59 -1.231031 7 C pz 78 -1.231049 8 C pz 100 -0.899225 9 F py 119 0.899109 10 F py 138 -0.899141 11 F py 157 0.899246 12 F py - + Vector 48 Occ=0.000000D+00 E= 2.629838D-02 MO Center= 1.0D+00, 4.9D-05, 1.8D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5670,7 +10251,7 @@ rate(mb/s): 0.00e+00 0.00e+00 98 -0.645774 9 F s 117 0.645655 10 F s 136 0.645651 11 F s 155 -0.645780 12 F s 58 0.631389 7 C py 77 0.631373 8 C py - + Vector 49 Occ=0.000000D+00 E= 6.180274D-02 MO Center= 8.5D-01, 7.8D-05, -2.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5680,17 +10261,17 @@ rate(mb/s): 0.00e+00 0.00e+00 137 0.849161 11 F px 156 -0.849277 12 F px 98 -0.594717 9 F s 117 0.594672 10 F s 136 -0.594708 11 F s 155 0.594751 12 F s - + Vector 50 Occ=0.000000D+00 E= 8.322604D-02 - MO Center= -2.7D-01, 1.5D-05, 1.9D-04, r^2= 1.3D+01 + MO Center= -2.7D-01, 1.6D-05, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 16.976510 7 C s 79 -16.976655 8 C s - 10 -6.746892 1 C s 29 6.746851 2 C s - 63 -4.779445 7 C pz 82 -4.779342 8 C pz + 60 16.976513 7 C s 79 -16.976658 8 C s + 10 -6.746895 1 C s 29 6.746853 2 C s + 63 -4.779446 7 C pz 82 -4.779343 8 C pz 61 -1.876187 7 C px 80 1.876086 8 C px - 13 1.708887 1 C pz 32 1.708889 2 C pz - + 13 1.708888 1 C pz 32 1.708889 2 C pz + Vector 51 Occ=0.000000D+00 E= 9.147699D-02 MO Center= 2.0D+00, 4.0D-04, -6.4D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5700,7 +10281,7 @@ rate(mb/s): 0.00e+00 0.00e+00 136 -0.987668 11 F s 155 -0.987596 12 F s 99 -0.853770 9 F px 118 -0.853737 10 F px 137 -0.853766 11 F px 156 -0.853797 12 F px - + Vector 52 Occ=0.000000D+00 E= 9.249134D-02 MO Center= 1.1D+00, -4.2D-04, 5.0D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -5710,278 +10291,279 @@ rate(mb/s): 0.00e+00 0.00e+00 62 -1.186922 7 C py 81 -1.186780 8 C py 98 -0.239058 9 F s 117 0.238182 10 F s 136 0.238141 11 F s 155 -0.239017 12 F s - + Vector 53 Occ=0.000000D+00 E= 1.128746D-01 - MO Center= 1.0D+00, 1.0D-04, -5.3D-06, r^2= 1.2D+01 + MO Center= 1.0D+00, 1.0D-04, -5.4D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 4.454253 7 C py 81 -4.454249 8 C py - 100 -1.391279 9 F py 119 -1.391321 10 F py - 138 1.391414 11 F py 157 1.391368 12 F py + 62 4.454252 7 C py 81 -4.454249 8 C py + 100 -1.391278 9 F py 119 -1.391321 10 F py + 138 1.391414 11 F py 157 1.391369 12 F py 101 -1.158269 9 F pz 120 1.158178 10 F pz 139 1.158192 11 F pz 158 -1.158292 12 F pz - + Vector 54 Occ=0.000000D+00 E= 1.188404D-01 MO Center= -1.1D+00, -1.7D-04, 8.7D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 7.817492 7 C s 79 -7.819102 8 C s + 60 7.817493 7 C s 79 -7.819103 8 C s 10 -6.799132 1 C s 29 6.799120 2 C s - 63 -2.467537 7 C pz 82 -2.465255 8 C pz + 63 -2.467538 7 C pz 82 -2.465255 8 C pz 13 1.696569 1 C pz 32 1.696527 2 C pz 61 -1.562313 7 C px 80 1.562756 8 C px - + Vector 55 Occ=0.000000D+00 E= 1.200240D-01 MO Center= 8.6D-01, 1.2D-05, -9.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 2.200041 7 C pz 82 -2.202862 8 C pz - 60 1.636286 7 C s 79 1.626959 8 C s + 63 2.200040 7 C pz 82 -2.202863 8 C pz + 60 1.636289 7 C s 79 1.626956 8 C s 98 -1.445393 9 F s 117 -1.445101 10 F s - 136 -1.445184 11 F s 155 -1.445485 12 F s + 136 -1.445184 11 F s 155 -1.445484 12 F s 101 -0.832317 9 F pz 120 -0.832359 10 F pz - + Vector 56 Occ=0.000000D+00 E= 1.392287D-01 MO Center= 1.2D+00, 9.6D-05, 5.1D-04, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.873087 9 F s 117 -2.872590 10 F s - 136 -2.872227 11 F s 155 2.872729 12 F s - 58 -0.828512 7 C py 77 -0.828402 8 C py + 98 2.873087 9 F s 117 -2.872591 10 F s + 136 -2.872226 11 F s 155 2.872729 12 F s + 58 -0.828513 7 C py 77 -0.828402 8 C py 94 -0.773414 9 F s 113 0.773308 10 F s 132 0.773294 11 F s 151 -0.773401 12 F s - + Vector 57 Occ=0.000000D+00 E= 1.414022D-01 MO Center= 1.0D+00, 1.6D-05, -5.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 1.189813 9 F py 119 1.189866 10 F py + 100 1.189812 9 F py 119 1.189866 10 F py 138 -1.190335 11 F py 157 -1.190279 12 F py - 101 -0.848485 9 F pz 120 0.848388 10 F pz + 101 -0.848485 9 F pz 120 0.848389 10 F pz 139 0.848289 11 F pz 158 -0.848390 12 F pz 62 -0.602504 7 C py 81 0.602086 8 C py - + Vector 58 Occ=0.000000D+00 E= 1.496560D-01 MO Center= -1.0D-01, -2.2D-04, -5.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.878504 7 C s 79 2.878650 8 C s - 98 -2.479349 9 F s 117 -2.480126 10 F s + 98 -2.479350 9 F s 117 -2.480126 10 F s 136 -2.480119 11 F s 155 -2.479342 12 F s 63 -1.560323 7 C pz 82 1.560380 8 C pz 61 -1.462200 7 C px 80 -1.462197 8 C px - + Vector 59 Occ=0.000000D+00 E= 1.699222D-01 MO Center= 8.1D-01, -4.9D-05, -4.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 8.025536 7 C s 79 -8.025586 8 C s + 60 8.025538 7 C s 79 -8.025588 8 C s 61 -4.678681 7 C px 80 4.678707 8 C px - 10 -2.594637 1 C s 29 2.594633 2 C s + 10 -2.594639 1 C s 29 2.594635 2 C s 11 -1.609517 1 C px 30 1.609528 2 C px 99 1.087097 9 F px 118 1.087115 10 F px - + Vector 60 Occ=0.000000D+00 E= 1.771720D-01 - MO Center= -3.6D+00, 2.3D-04, 1.9D-05, r^2= 9.5D+00 + MO Center= -3.6D+00, 2.3D-04, 2.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.879476 1 C s 29 0.879479 2 C s - 98 0.603932 9 F s 117 0.604049 10 F s + 98 0.603931 9 F s 117 0.604048 10 F s 136 0.604061 11 F s 155 0.603946 12 F s 41 -0.586590 3 H s 44 -0.586483 4 H s - 47 -0.586466 5 H s 50 -0.586571 6 H s - + 47 -0.586467 5 H s 50 -0.586571 6 H s + Vector 61 Occ=0.000000D+00 E= 1.971462D-01 - MO Center= 1.0D+00, 5.6D-05, -2.6D-05, r^2= 9.6D+00 + MO Center= 1.0D+00, 5.6D-05, -2.5D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.030187 9 F s 117 -4.029756 10 F s + 98 4.030187 9 F s 117 -4.029755 10 F s 136 4.029834 11 F s 155 -4.030266 12 F s 58 -2.123448 7 C py 77 2.123469 8 C py 41 -1.617959 3 H s 44 1.617938 4 H s - 47 -1.617919 5 H s 50 1.617939 6 H s - + 47 -1.617917 5 H s 50 1.617938 6 H s + Vector 62 Occ=0.000000D+00 E= 1.990237D-01 - MO Center= -3.2D+00, -2.3D-04, 9.3D-06, r^2= 9.2D+00 + MO Center= -3.2D+00, -2.3D-04, 9.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.000781 3 H s 44 -1.000862 4 H s - 47 -1.000863 5 H s 50 1.000792 6 H s + 41 1.000780 3 H s 44 -1.000861 4 H s + 47 -1.000864 5 H s 50 1.000793 6 H s 40 0.406978 3 H s 43 -0.407013 4 H s 46 -0.407011 5 H s 49 0.406979 6 H s 8 -0.344978 1 C py 27 -0.344975 2 C py - + Vector 63 Occ=0.000000D+00 E= 2.076770D-01 MO Center= -3.4D+00, 6.5D-05, 2.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.842984 1 C s 29 -2.842999 2 C s + 10 2.842983 1 C s 29 -2.842998 2 C s 41 -0.945093 3 H s 44 -0.945012 4 H s 47 0.945028 5 H s 50 0.945096 6 H s 6 0.837469 1 C s 25 -0.837481 2 C s - 60 -0.831793 7 C s 79 0.831794 8 C s - + 60 -0.831791 7 C s 79 0.831792 8 C s + Vector 64 Occ=0.000000D+00 E= 2.468419D-01 - MO Center= 1.0D+00, 3.1D-04, -8.1D-06, r^2= 3.9D+00 + MO Center= 1.0D+00, 3.1D-04, -8.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.973180 7 C py 81 -1.973186 8 C py 98 -1.247530 9 F s 117 1.245381 10 F s - 136 -1.245397 11 F s 155 1.247548 12 F s + 136 -1.245398 11 F s 155 1.247547 12 F s 58 1.077562 7 C py 77 -1.077562 8 C py 12 -0.730172 1 C py 31 0.730169 2 C py - - Vector 65 Occ=0.000000D+00 E= 2.510954D-01 - MO Center= 7.7D-01, -3.7D-04, 4.0D-07, r^2= 7.1D+00 + + Vector 65 Occ=0.000000D+00 E= 2.510953D-01 + MO Center= 7.7D-01, -3.7D-04, 4.1D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 38.826592 7 C s 79 -38.826623 8 C s - 63 -9.081766 7 C pz 82 -9.081780 8 C pz - 10 -8.000394 1 C s 29 8.000417 2 C s + 60 38.826612 7 C s 79 -38.826644 8 C s + 63 -9.081771 7 C pz 82 -9.081784 8 C pz + 10 -8.000406 1 C s 29 8.000430 2 C s 56 3.949208 7 C s 75 -3.949231 8 C s - 98 -2.594608 9 F s 117 -2.595770 10 F s - + 98 -2.594610 9 F s 117 -2.595771 10 F s + Vector 66 Occ=0.000000D+00 E= 2.540718D-01 MO Center= -3.2D+00, -3.1D-05, 5.6D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.958616 1 C s 29 0.958445 2 C s - 98 0.778969 9 F s 117 0.778994 10 F s - 136 0.778930 11 F s 155 0.778902 12 F s - 60 -0.578659 7 C s 79 -0.577609 8 C s - 11 -0.504532 1 C px 30 -0.504547 2 C px - + 10 0.958620 1 C s 29 0.958440 2 C s + 98 0.778970 9 F s 117 0.778995 10 F s + 136 0.778929 11 F s 155 0.778900 12 F s + 60 -0.578682 7 C s 79 -0.577586 8 C s + 11 -0.504531 1 C px 30 -0.504548 2 C px + Vector 67 Occ=0.000000D+00 E= 2.629081D-01 - MO Center= -3.0D+00, 3.0D-05, -5.9D-06, r^2= 1.2D+01 + MO Center= -3.0D+00, 3.0D-05, -6.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.573562 1 C pz 32 -1.573430 2 C pz 6 0.369416 1 C s 25 0.369408 2 C s 63 -0.336134 7 C pz 82 0.335902 8 C pz 10 0.305053 1 C s 29 0.305522 2 C s - + 56 -0.121339 7 C s 75 -0.121415 8 C s + Vector 68 Occ=0.000000D+00 E= 2.672863D-01 - MO Center= -3.1D+00, 2.5D-06, -1.7D-06, r^2= 1.7D+01 + MO Center= -3.1D+00, 2.8D-06, -1.2D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.494569 3 H s 44 -3.494451 4 H s - 47 3.494431 5 H s 50 -3.494546 6 H s - 12 -1.733414 1 C py 31 1.733399 2 C py + 41 3.494568 3 H s 44 -3.494450 4 H s + 47 3.494429 5 H s 50 -3.494544 6 H s + 12 -1.733413 1 C py 31 1.733397 2 C py 62 -0.742262 7 C py 81 0.742263 8 C py - 98 0.707552 9 F s 117 -0.707456 10 F s - - Vector 69 Occ=0.000000D+00 E= 2.859301D-01 - MO Center= 3.7D-01, -6.8D-05, 1.6D-06, r^2= 9.3D+00 + 98 0.707552 9 F s 117 -0.707455 10 F s + + Vector 69 Occ=0.000000D+00 E= 2.859300D-01 + MO Center= 3.7D-01, -6.8D-05, 1.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 40.352017 7 C s 79 -40.352002 8 C s - 10 -11.243666 1 C s 29 11.243616 2 C s - 63 -8.882024 7 C pz 82 -8.882018 8 C pz - 98 -3.436070 9 F s 117 -3.436322 10 F s - 136 3.436315 11 F s 155 3.436062 12 F s - + 60 40.352001 7 C s 79 -40.351987 8 C s + 10 -11.243673 1 C s 29 11.243624 2 C s + 63 -8.882020 7 C pz 82 -8.882014 8 C pz + 98 -3.436069 9 F s 117 -3.436321 10 F s + 136 3.436314 11 F s 155 3.436061 12 F s + Vector 70 Occ=0.000000D+00 E= 3.080903D-01 - MO Center= -3.2D+00, 2.2D-04, -2.8D-07, r^2= 1.0D+01 + MO Center= -3.2D+00, 2.2D-04, -1.2D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.640362 3 H s 44 -1.640132 4 H s - 47 -1.640123 5 H s 50 1.640358 6 H s + 41 1.640363 3 H s 44 -1.640132 4 H s + 47 -1.640122 5 H s 50 1.640356 6 H s 40 -0.900674 3 H s 43 0.900621 4 H s 46 0.900616 5 H s 49 -0.900669 6 H s 8 0.617881 1 C py 27 0.617874 2 C py - - Vector 71 Occ=0.000000D+00 E= 3.204838D-01 - MO Center= -3.0D+00, -5.9D-05, 4.6D-05, r^2= 1.3D+01 + + Vector 71 Occ=0.000000D+00 E= 3.204837D-01 + MO Center= -3.0D+00, -5.9D-05, 4.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.057311 1 C s 29 -29.057598 2 C s - 13 -10.728860 1 C pz 32 -10.728803 2 C pz - 60 -9.470027 7 C s 79 9.470079 8 C s - 41 3.120208 3 H s 44 3.120434 4 H s - 47 -3.120314 5 H s 50 -3.120080 6 H s - + 10 29.057318 1 C s 29 -29.057603 2 C s + 13 -10.728863 1 C pz 32 -10.728806 2 C pz + 60 -9.470029 7 C s 79 9.470080 8 C s + 41 3.120210 3 H s 44 3.120432 4 H s + 47 -3.120314 5 H s 50 -3.120083 6 H s + Vector 72 Occ=0.000000D+00 E= 3.268874D-01 MO Center= -2.8D+00, -1.3D-04, 1.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.474114 1 C s 29 4.479764 2 C s + 10 4.474000 1 C s 29 4.479878 2 C s 41 -1.975064 3 H s 44 -1.974978 4 H s - 47 -1.975190 5 H s 50 -1.975280 6 H s - 13 1.123910 1 C pz 32 -1.122629 2 C pz - 6 -0.965154 1 C s 25 -0.964608 2 C s - + 47 -1.975190 5 H s 50 -1.975281 6 H s + 13 1.123940 1 C pz 32 -1.122599 2 C pz + 6 -0.965162 1 C s 25 -0.964601 2 C s + Vector 73 Occ=0.000000D+00 E= 3.270317D-01 MO Center= -3.4D+00, -1.8D-06, -1.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 19.787998 7 C s 79 -19.787592 8 C s - 10 -12.136264 1 C s 29 12.133429 2 C s - 63 -5.396117 7 C pz 82 -5.395966 8 C pz - 13 3.098756 1 C pz 32 3.099474 2 C pz - 11 2.080957 1 C px 30 -2.081065 2 C px - + 60 19.787983 7 C s 79 -19.787566 8 C s + 10 -12.136273 1 C s 29 12.133362 2 C s + 63 -5.396114 7 C pz 82 -5.395960 8 C pz + 13 3.098737 1 C pz 32 3.099473 2 C pz + 11 2.080957 1 C px 30 -2.081067 2 C px + Vector 74 Occ=0.000000D+00 E= 3.413994D-01 - MO Center= -3.0D+00, 1.3D-04, -4.2D-05, r^2= 1.6D+01 + MO Center= -3.0D+00, 1.3D-04, -4.1D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.301387 1 C s 29 -12.301504 2 C s - 60 3.780717 7 C s 79 -3.780697 8 C s - 41 -2.696032 3 H s 44 -2.695428 4 H s - 47 2.695448 5 H s 50 2.696112 6 H s - 13 -1.254846 1 C pz 32 -1.254822 2 C pz - + 10 12.301398 1 C s 29 -12.301513 2 C s + 60 3.780708 7 C s 79 -3.780689 8 C s + 41 -2.696026 3 H s 44 -2.695433 4 H s + 47 2.695442 5 H s 50 2.696116 6 H s + 13 -1.254849 1 C pz 32 -1.254826 2 C pz + Vector 75 Occ=0.000000D+00 E= 3.421958D-01 - MO Center= -3.1D+00, -1.0D-04, 8.9D-06, r^2= 1.4D+01 + MO Center= -3.1D+00, -1.0D-04, 1.1D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 3.898088 3 H s 44 -3.898191 4 H s - 47 -3.898137 5 H s 50 3.897996 6 H s - 12 -2.772340 1 C py 31 -2.772255 2 C py + 41 3.898098 3 H s 44 -3.898196 4 H s + 47 -3.898134 5 H s 50 3.897987 6 H s + 12 -2.772348 1 C py 31 -2.772247 2 C py 40 0.576275 3 H s 43 -0.576202 4 H s - 46 -0.576202 5 H s 49 0.576280 6 H s - + 46 -0.576201 5 H s 49 0.576280 6 H s + Vector 76 Occ=0.000000D+00 E= 3.711383D-01 - MO Center= -3.0D+00, -1.3D-04, -2.0D-05, r^2= 1.8D+01 + MO Center= -3.0D+00, -1.3D-04, -2.3D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 8.210123 1 C py 31 -8.210155 2 C py - 41 -7.890523 3 H s 44 7.890698 4 H s - 47 -7.890747 5 H s 50 7.890572 6 H s - 98 -1.174571 9 F s 117 1.174698 10 F s - 136 -1.174704 11 F s 155 1.174578 12 F s - + 12 8.210119 1 C py 31 -8.210156 2 C py + 41 -7.890519 3 H s 44 7.890694 4 H s + 47 -7.890750 5 H s 50 7.890575 6 H s + 98 -1.174570 9 F s 117 1.174698 10 F s + 136 -1.174705 11 F s 155 1.174578 12 F s + Vector 77 Occ=0.000000D+00 E= 3.897029D-01 - MO Center= -6.7D-01, -1.9D-05, -2.5D-06, r^2= 1.1D+01 + MO Center= -6.7D-01, -1.9D-05, -2.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.860197 7 C s 79 -1.860248 8 C s - 10 1.761947 1 C s 29 1.761690 2 C s + 60 -1.860198 7 C s 79 -1.860247 8 C s + 10 1.761948 1 C s 29 1.761689 2 C s 40 -1.166405 3 H s 43 -1.166434 4 H s 46 -1.166430 5 H s 49 -1.166401 6 H s 61 0.949719 7 C px 80 0.949716 8 C px - + Vector 78 Occ=0.000000D+00 E= 4.516853D-01 - MO Center= -1.1D+00, -1.2D-05, 4.1D-06, r^2= 8.4D+00 + MO Center= -1.1D+00, -1.2D-05, 4.2D-06, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.705850 1 C s 29 2.705256 2 C s - 60 -1.047093 7 C s 79 -1.046977 8 C s + 10 2.705853 1 C s 29 2.705253 2 C s + 60 -1.047095 7 C s 79 -1.046975 8 C s 40 -0.878130 3 H s 43 -0.878144 4 H s 46 -0.878125 5 H s 49 -0.878112 6 H s - 41 -0.736830 3 H s 44 -0.736889 4 H s - + 41 -0.736829 3 H s 44 -0.736889 4 H s + Vector 79 Occ=0.000000D+00 E= 4.628433D-01 - MO Center= -2.8D+00, 1.2D-06, -5.6D-06, r^2= 1.0D+01 + MO Center= -2.8D+00, 9.3D-07, -5.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 42.051762 1 C s 29 -42.051796 2 C s - 13 -12.038835 1 C pz 32 -12.038835 2 C pz - 60 -11.452788 7 C s 79 11.452803 8 C s + 10 42.051759 1 C s 29 -42.051794 2 C s + 13 -12.038834 1 C pz 32 -12.038834 2 C pz + 60 -11.452781 7 C s 79 11.452795 8 C s 11 2.128005 1 C px 30 -2.128014 2 C px - 63 1.962400 7 C pz 82 1.962406 8 C pz - + 63 1.962398 7 C pz 82 1.962404 8 C pz + Vector 80 Occ=0.000000D+00 E= 4.832107D-01 - MO Center= 1.0D+00, 1.2D-05, 1.5D-06, r^2= 3.6D+00 + MO Center= 1.0D+00, 1.2D-05, 1.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.951404 7 C pz 78 -1.951379 8 C pz @@ -5989,27 +10571,847 @@ rate(mb/s): 0.00e+00 0.00e+00 63 0.531588 7 C pz 82 -0.531600 8 C pz 98 -0.518968 9 F s 117 -0.519037 10 F s 136 -0.519022 11 F s 155 -0.518954 12 F s - + Vector 81 Occ=0.000000D+00 E= 4.991603D-01 - MO Center= -1.9D+00, 1.1D-05, -6.9D-06, r^2= 8.8D+00 + MO Center= -1.9D+00, 1.1D-05, -7.0D-06, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.245421 1 C s 29 -11.245444 2 C s - 60 -2.938462 7 C s 79 2.938475 8 C s + 10 11.245417 1 C s 29 -11.245440 2 C s + 60 -2.938460 7 C s 79 2.938473 8 C s 6 2.848799 1 C s 25 -2.848803 2 C s 11 1.756537 1 C px 30 -1.756544 2 C px 9 -1.710298 1 C pz 28 -1.710295 2 C pz - + Vector 82 Occ=0.000000D+00 E= 5.597900D-01 MO Center= 9.2D-02, 2.3D-05, 1.8D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.680032 1 C s 29 -9.680033 2 C s - 60 -9.348732 7 C s 79 9.348738 8 C s + 10 9.680030 1 C s 29 -9.680031 2 C s + 60 -9.348730 7 C s 79 9.348736 8 C s 57 1.914780 7 C px 76 -1.914777 8 C px - 63 1.869184 7 C pz 82 1.869185 8 C pz - 61 1.314269 7 C px 80 -1.314272 8 C px - + 63 1.869184 7 C pz 82 1.869184 8 C pz + 61 1.314269 7 C px 80 -1.314271 8 C px + + Vector 83 Occ=0.000000D+00 E= 5.660931D-01 + MO Center= -3.2D+00, -4.6D-05, -4.5D-07, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 10.370010 1 C py 31 -10.370010 2 C py + 41 -7.409550 3 H s 44 7.409603 4 H s + 47 -7.409603 5 H s 50 7.409550 6 H s + 40 -2.210058 3 H s 43 2.210115 4 H s + 46 -2.210116 5 H s 49 2.210059 6 H s + + Vector 84 Occ=0.000000D+00 E= 6.150370D-01 + MO Center= 9.8D-01, -3.3D-06, -1.4D-07, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.467121 7 C py 77 2.467119 8 C py + 98 -2.472137 9 F s 117 2.472106 10 F s + 136 2.472111 11 F s 155 -2.472140 12 F s + 100 0.916808 9 F py 119 0.916790 10 F py + 138 0.916792 11 F py 157 0.916809 12 F py + + Vector 85 Occ=0.000000D+00 E= 6.823564D-01 + MO Center= 8.1D-01, -2.7D-06, 1.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 6.396915 7 C pz 78 6.396912 8 C pz + 10 5.312445 1 C s 29 -5.312425 2 C s + 56 -3.056698 7 C s 75 3.056726 8 C s + 98 -2.323764 9 F s 117 -2.323804 10 F s + 136 2.323793 11 F s 155 2.323756 12 F s + + Vector 86 Occ=0.000000D+00 E= 6.842091D-01 + MO Center= -3.0D+00, 2.6D-06, -6.2D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.300445 1 C pz 28 -1.300447 2 C pz + 13 -1.192012 1 C pz 32 1.192000 2 C pz + 5 -0.553575 1 C pz 24 0.553573 2 C pz + 10 -0.446921 1 C s 29 -0.447014 2 C s + 6 0.333017 1 C s 25 0.333012 2 C s + + Vector 87 Occ=0.000000D+00 E= 7.636409D-01 + MO Center= -8.8D-01, -4.7D-06, -4.6D-06, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.477879 7 C s 75 3.477857 8 C s + 52 -1.074963 7 C s 71 -1.074963 8 C s + 59 1.060320 7 C pz 78 -1.060359 8 C pz + 98 -0.920210 9 F s 117 -0.920238 10 F s + 136 -0.920250 11 F s 155 -0.920224 12 F s + + Vector 88 Occ=0.000000D+00 E= 8.385862D-01 + MO Center= -3.0D+00, 2.6D-07, -5.9D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.083393 3 H s 44 -2.083387 4 H s + 47 -2.083391 5 H s 50 2.083403 6 H s + 12 -1.697756 1 C py 31 -1.697765 2 C py + 8 1.150894 1 C py 27 1.150894 2 C py + 4 -0.681047 1 C py 23 -0.681048 2 C py + + Vector 89 Occ=0.000000D+00 E= 8.456117D-01 + MO Center= -2.9D+00, -7.3D-07, 1.5D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.755676 7 C s 79 -5.755676 8 C s + 63 -1.559949 7 C pz 82 -1.559949 8 C pz + 10 -1.499758 1 C s 29 1.499755 2 C s + 7 -1.441480 1 C px 26 1.441479 2 C px + 11 1.098980 1 C px 30 -1.098980 2 C px + + Vector 90 Occ=0.000000D+00 E= 8.497065D-01 + MO Center= -1.2D+00, -1.1D-06, -1.6D-06, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.327777 7 C s 75 3.327761 8 C s + 10 1.393722 1 C s 29 1.393718 2 C s + 59 1.067249 7 C pz 78 -1.067266 8 C pz + 52 -0.968573 7 C s 71 -0.968572 8 C s + 7 0.718489 1 C px 26 0.718490 2 C px + + Vector 91 Occ=0.000000D+00 E= 8.506798D-01 + MO Center= 9.6D-01, 1.7D-05, -1.1D-07, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 8.094210 7 C py 77 -8.094212 8 C py + 98 -5.002163 9 F s 117 5.002103 10 F s + 136 -5.002103 11 F s 155 5.002165 12 F s + 100 1.676907 9 F py 119 1.676876 10 F py + 138 -1.676876 11 F py 157 -1.676908 12 F py + + Vector 92 Occ=0.000000D+00 E= 9.137114D-01 + MO Center= -3.0D+00, -2.5D-06, 3.1D-07, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.203697 1 C s 29 -3.203696 2 C s + 9 -2.559211 1 C pz 28 -2.559211 2 C pz + 60 -2.213966 7 C s 79 2.213966 8 C s + 41 -1.661692 3 H s 44 -1.661722 4 H s + 47 1.661722 5 H s 50 1.661691 6 H s + + Vector 93 Occ=0.000000D+00 E= 9.815506D-01 + MO Center= 1.0D+00, -1.2D-05, -3.0D-07, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 8.977066 7 C s 75 -8.977070 8 C s + 10 2.616903 1 C s 29 -2.616901 2 C s + 59 -1.973535 7 C pz 78 -1.973533 8 C pz + 52 -1.711255 7 C s 71 1.711256 8 C s + 98 -1.279143 9 F s 117 -1.279261 10 F s + + Vector 94 Occ=0.000000D+00 E= 9.973250D-01 + MO Center= -3.0D+00, 7.9D-06, 2.6D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.494884 3 H s 43 -1.494868 4 H s + 46 -1.494859 5 H s 49 1.494875 6 H s + 8 -0.912592 1 C py 27 -0.912579 2 C py + 12 -0.491407 1 C py 31 -0.491391 2 C py + 39 -0.492406 3 H s 42 0.492400 4 H s + + Vector 95 Occ=0.000000D+00 E= 1.017272D+00 + MO Center= 9.9D-01, 2.0D-05, -5.9D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.828916 7 C dxz 85 -0.828917 8 C dxz + 10 0.424782 1 C s 29 0.424808 2 C s + 103 -0.308926 9 F dxy 122 0.308909 10 F dxy + 141 0.308908 11 F dxy 160 -0.308926 12 F dxy + 56 0.244926 7 C s 75 0.244997 8 C s + + Vector 96 Occ=0.000000D+00 E= 1.052725D+00 + MO Center= 9.9D-01, -1.5D-05, 1.8D-07, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.738478 7 C dxy 84 0.738479 8 C dxy + 95 0.272284 9 F px 114 -0.272291 10 F px + 133 -0.272290 11 F px 152 0.272284 12 F px + 104 -0.260585 9 F dxz 123 0.260580 10 F dxz + 142 -0.260580 11 F dxz 161 0.260584 12 F dxz + + Vector 97 Occ=0.000000D+00 E= 1.066751D+00 + MO Center= -2.9D+00, 8.1D-06, -2.9D-06, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.245033 1 C py 27 -4.245036 2 C py + 12 4.137622 1 C py 31 -4.137624 2 C py + 40 -2.849600 3 H s 43 2.849584 4 H s + 46 -2.849588 5 H s 49 2.849605 6 H s + 41 -2.439015 3 H s 44 2.439015 4 H s + + Vector 98 Occ=0.000000D+00 E= 1.081030D+00 + MO Center= -2.8D+00, -8.7D-06, -1.3D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.572762 1 C s 25 2.572760 2 C s + 10 -2.543306 1 C s 29 -2.543315 2 C s + 2 -1.361796 1 C s 21 -1.361796 2 C s + 41 0.970384 3 H s 44 0.970403 4 H s + 47 0.970406 5 H s 50 0.970386 6 H s + + Vector 99 Occ=0.000000D+00 E= 1.131311D+00 + MO Center= 9.0D-01, 1.1D-05, 1.3D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.072852 1 C py 31 -1.072852 2 C py + 8 0.673646 1 C py 27 -0.673646 2 C py + 41 -0.588349 3 H s 44 0.588343 4 H s + 47 -0.588343 5 H s 50 0.588350 6 H s + 65 -0.535258 7 C dxy 84 0.535260 8 C dxy + + Vector 100 Occ=0.000000D+00 E= 1.153553D+00 + MO Center= -2.2D+00, -2.6D-07, 6.7D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.966824 1 C s 29 1.966744 2 C s + 40 -1.469042 3 H s 43 -1.469056 4 H s + 46 -1.469047 5 H s 49 -1.469032 6 H s + 60 -0.958656 7 C s 79 -0.958622 8 C s + 6 0.668582 1 C s 25 0.668567 2 C s + + Vector 101 Occ=0.000000D+00 E= 1.205641D+00 + MO Center= -2.5D+00, -2.0D-06, -6.1D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 16.595978 1 C s 29 -16.595992 2 C s + 60 -11.805783 7 C s 79 11.805791 8 C s + 13 -3.387655 1 C pz 32 -3.387654 2 C pz + 6 3.287991 1 C s 25 -3.287995 2 C s + 63 2.385791 7 C pz 82 2.385792 8 C pz + + Vector 102 Occ=0.000000D+00 E= 1.255074D+00 + MO Center= -2.9D+00, 8.5D-06, 1.0D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 18.535350 1 C s 29 -18.535346 2 C s + 6 -4.826936 1 C s 25 4.826936 2 C s + 13 -4.372816 1 C pz 32 -4.372816 2 C pz + 60 -2.090933 7 C s 79 2.090930 8 C s + 9 1.868471 1 C pz 28 1.868471 2 C pz + + Vector 103 Occ=0.000000D+00 E= 1.282229D+00 + MO Center= 4.6D-01, 7.6D-05, 6.1D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.712267 1 C s 29 1.712278 2 C s + 60 -0.882001 7 C s 79 -0.881936 8 C s + 96 -0.758603 9 F py 115 0.758554 10 F py + 134 0.758547 11 F py 153 -0.758597 12 F py + 40 -0.699985 3 H s 43 -0.699994 4 H s + + Vector 104 Occ=0.000000D+00 E= 1.300485D+00 + MO Center= 9.4D-01, 4.9D-05, 1.9D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.673093 9 F px 114 -0.673053 10 F px + 133 -0.673044 11 F px 152 0.673087 12 F px + 91 -0.400818 9 F px 110 0.400796 10 F px + 129 0.400792 11 F px 148 -0.400815 12 F px + 65 -0.359850 7 C dxy 84 -0.359843 8 C dxy + + Vector 105 Occ=0.000000D+00 E= 1.351193D+00 + MO Center= -2.1D+00, 2.4D-05, 5.3D-07, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.687503 1 C py 31 -3.687504 2 C py + 41 -2.656006 3 H s 44 2.656001 4 H s + 47 -2.656002 5 H s 50 2.656008 6 H s + 8 -1.389791 1 C py 27 1.389791 2 C py + 39 0.626819 3 H s 42 -0.626824 4 H s + + Vector 106 Occ=0.000000D+00 E= 1.356092D+00 + MO Center= 6.3D-01, 1.6D-04, 6.9D-05, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -1.380922 7 C py 77 1.380902 8 C py + 12 1.369982 1 C py 31 -1.369979 2 C py + 41 -0.985209 3 H s 44 0.985213 4 H s + 47 -0.985208 5 H s 50 0.985204 6 H s + 98 0.902009 9 F s 117 -0.902127 10 F s + + Vector 107 Occ=0.000000D+00 E= 1.378916D+00 + MO Center= 9.8D-01, 1.0D-04, -6.0D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.575812 9 F py 119 0.575823 10 F py + 138 0.575856 11 F py 157 0.575844 12 F py + 97 0.570418 9 F pz 116 -0.570306 10 F pz + 135 0.570346 11 F pz 154 -0.570463 12 F pz + 96 -0.485625 9 F py 115 -0.485624 10 F py + + Vector 108 Occ=0.000000D+00 E= 1.391666D+00 + MO Center= 9.4D-01, -1.0D-04, 1.1D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.061920 1 C s 29 1.061538 2 C s + 95 -0.734320 9 F px 114 -0.734412 10 F px + 133 -0.734307 11 F px 152 -0.734296 12 F px + 99 0.532297 9 F px 118 0.532353 10 F px + 137 0.532264 11 F px 156 0.532269 12 F px + + Vector 109 Occ=0.000000D+00 E= 1.393448D+00 + MO Center= 4.4D-01, 4.0D-04, -1.8D-05, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.034153 1 C py 27 -1.034153 2 C py + 95 -0.586254 9 F px 114 0.585827 10 F px + 133 -0.585886 11 F px 152 0.586210 12 F px + 99 0.435588 9 F px 118 -0.435203 10 F px + 137 0.435244 11 F px 156 -0.435555 12 F px + + Vector 110 Occ=0.000000D+00 E= 1.397636D+00 + MO Center= 9.0D-01, -2.5D-04, 2.5D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.292187 7 C s 79 -5.292228 8 C s + 63 -2.164544 7 C pz 82 -2.164499 8 C pz + 61 1.328452 7 C px 80 -1.328471 8 C px + 10 1.235289 1 C s 29 -1.235194 2 C s + 6 1.102176 1 C s 25 -1.102177 2 C s + + Vector 111 Occ=0.000000D+00 E= 1.409303D+00 + MO Center= 7.9D-01, -2.5D-04, 9.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.298110 1 C s 29 -7.298071 2 C s + 60 -3.055759 7 C s 79 3.055734 8 C s + 6 1.638824 1 C s 25 -1.638820 2 C s + 13 -1.494999 1 C pz 32 -1.495021 2 C pz + 95 -0.735274 9 F px 114 -0.735485 10 F px + + Vector 112 Occ=0.000000D+00 E= 1.410405D+00 + MO Center= 9.6D-01, 2.1D-02, -2.2D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.769148 7 C pz 82 -0.769200 8 C pz + 97 0.706203 9 F pz 154 -0.706303 12 F pz + 116 0.690510 10 F pz 135 -0.690610 11 F pz + 59 -0.617206 7 C pz 78 0.617147 8 C pz + 101 -0.449961 9 F pz 120 -0.450005 10 F pz + + Vector 113 Occ=0.000000D+00 E= 1.410617D+00 + MO Center= 1.0D+00, -2.1D-02, 3.1D-05, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.399062 9 F s 117 -1.399652 10 F s + 136 -1.399615 11 F s 155 1.399013 12 F s + 58 -1.001675 7 C py 77 -1.001628 8 C py + 96 -0.708855 9 F py 115 -0.710181 10 F py + 134 -0.710162 11 F py 153 -0.708827 12 F py + + Vector 114 Occ=0.000000D+00 E= 1.455699D+00 + MO Center= 1.0D+00, -4.8D-05, -4.2D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.823864 7 C pz 82 -0.823846 8 C pz + 59 0.724509 7 C pz 78 -0.724551 8 C pz + 101 -0.502211 9 F pz 120 -0.502231 10 F pz + 139 0.502235 11 F pz 158 0.502216 12 F pz + 97 0.479533 9 F pz 116 0.479583 10 F pz + + Vector 115 Occ=0.000000D+00 E= 1.470963D+00 + MO Center= 1.0D+00, 5.9D-04, -2.7D-05, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.623085 7 C py 77 -2.623103 8 C py + 98 -2.089373 9 F s 117 2.088013 10 F s + 136 -2.088035 11 F s 155 2.089395 12 F s + 62 1.949536 7 C py 81 -1.949547 8 C py + 12 1.213062 1 C py 31 -1.213061 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.484807D+00 + MO Center= 9.9D-01, -6.5D-04, -9.5D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 18.130963 7 C s 79 -18.130955 8 C s + 63 -4.170639 7 C pz 82 -4.170648 8 C pz + 59 2.651515 7 C pz 78 2.651497 8 C pz + 98 -2.481716 9 F s 117 -2.482780 10 F s + 136 2.482770 11 F s 155 2.481701 12 F s + + Vector 117 Occ=0.000000D+00 E= 1.498404D+00 + MO Center= -3.0D+00, -1.9D-07, -1.8D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.068212 1 C dxz 35 -1.068212 2 C dxz + 10 -0.277465 1 C s 29 -0.277465 2 C s + 3 0.173942 1 C px 22 0.173941 2 C px + 63 -0.136329 7 C pz 82 0.136342 8 C pz + 40 0.123312 3 H s 43 0.123312 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.511196D+00 + MO Center= 8.4D-01, 5.6D-05, 1.5D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.759377 1 C s 29 -6.759381 2 C s + 60 -6.261308 7 C s 79 6.261307 8 C s + 13 -1.410785 1 C pz 32 -1.410783 2 C pz + 63 1.245512 7 C pz 82 1.245507 8 C pz + 6 1.016010 1 C s 25 -1.016009 2 C s + + Vector 119 Occ=0.000000D+00 E= 1.568790D+00 + MO Center= 9.9D-01, 8.6D-05, 3.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.224339 7 C py 81 -1.224349 8 C py + 94 0.851288 9 F s 113 -0.851236 10 F s + 132 0.851279 11 F s 151 -0.851334 12 F s + 12 0.653697 1 C py 31 -0.653696 2 C py + 98 -0.621212 9 F s 117 0.621118 10 F s + + Vector 120 Occ=0.000000D+00 E= 1.577611D+00 + MO Center= 3.8D-02, 9.8D-05, -3.5D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.295978 9 F s 117 -1.296961 10 F s + 136 -1.296940 11 F s 155 1.295956 12 F s + 58 -0.889913 7 C py 77 -0.889936 8 C py + 94 -0.598965 9 F s 113 0.599118 10 F s + 132 0.599065 11 F s 151 -0.598912 12 F s + + Vector 121 Occ=0.000000D+00 E= 1.580354D+00 + MO Center= 9.4D-01, 8.4D-05, -7.1D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.229467 7 C s 75 2.229453 8 C s + 98 -1.485196 9 F s 117 -1.484660 10 F s + 136 -1.484675 11 F s 155 -1.485205 12 F s + 60 1.064191 7 C s 79 1.064288 8 C s + 59 1.016015 7 C pz 78 -1.016039 8 C pz + + Vector 122 Occ=0.000000D+00 E= 1.586062D+00 + MO Center= -1.9D+00, -7.8D-05, -7.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.999176 1 C dxy 34 0.999177 2 C dxy + 98 -0.698327 9 F s 117 0.697795 10 F s + 136 0.697790 11 F s 155 -0.698322 12 F s + 94 0.454530 9 F s 113 -0.454403 10 F s + 132 -0.454386 11 F s 151 0.454513 12 F s + + Vector 123 Occ=0.000000D+00 E= 1.600157D+00 + MO Center= 1.0D+00, -7.9D-05, 1.7D-04, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.633413 9 F dxy 122 0.633464 10 F dxy + 141 -0.633382 11 F dxy 160 -0.633335 12 F dxy + 104 -0.594430 9 F dxz 123 0.594476 10 F dxz + 142 0.594398 11 F dxz 161 -0.594370 12 F dxz + 62 0.047037 7 C py 81 -0.047032 8 C py + + Vector 124 Occ=0.000000D+00 E= 1.608308D+00 + MO Center= 1.0D+00, 1.2D-03, -7.4D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.619071 7 C s 75 1.619083 8 C s + 98 -1.060780 9 F s 117 -1.060666 10 F s + 136 -1.060681 11 F s 155 -1.060793 12 F s + 60 0.823263 7 C s 79 0.823342 8 C s + 59 0.793101 7 C pz 78 -0.793110 8 C pz + + Vector 125 Occ=0.000000D+00 E= 1.611698D+00 + MO Center= 9.3D-01, -1.4D-03, -1.7D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.645865 9 F dxy 122 0.646228 10 F dxy + 141 0.646307 11 F dxy 160 0.645943 12 F dxy + 104 -0.565433 9 F dxz 123 0.566703 10 F dxz + 142 -0.566778 11 F dxz 161 0.565507 12 F dxz + 15 -0.163743 1 C dxy 34 -0.163743 2 C dxy + + Vector 126 Occ=0.000000D+00 E= 1.634409D+00 + MO Center= 9.7D-01, -8.7D-05, -5.1D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.191311 7 C s 79 -9.191312 8 C s + 10 -2.105551 1 C s 29 2.105551 2 C s + 56 1.930960 7 C s 75 -1.930967 8 C s + 98 -1.659623 9 F s 117 -1.659693 10 F s + 136 1.659695 11 F s 155 1.659628 12 F s + + Vector 127 Occ=0.000000D+00 E= 1.706908D+00 + MO Center= 1.0D+00, 1.2D-05, 4.8D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.296278 9 F s 113 -1.296212 10 F s + 132 -1.296206 11 F s 151 1.296275 12 F s + 68 -0.909832 7 C dyz 87 0.909831 8 C dyz + 58 -0.667442 7 C py 77 -0.667429 8 C py + 90 -0.406157 9 F s 109 0.406131 10 F s + + Vector 128 Occ=0.000000D+00 E= 1.750378D+00 + MO Center= 9.9D-01, 2.9D-05, 3.6D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.948305 9 F s 117 -0.948483 10 F s + 136 0.948223 11 F s 155 -0.948045 12 F s + 58 -0.760326 7 C py 77 0.760243 8 C py + 12 -0.624606 1 C py 31 0.624577 2 C py + 106 0.614530 9 F dyz 125 0.614490 10 F dyz + + Vector 129 Occ=0.000000D+00 E= 1.750934D+00 + MO Center= 9.7D-01, -8.9D-06, -3.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.753733 7 C px 76 -0.753733 8 C px + 104 0.695139 9 F dxz 123 0.695148 10 F dxz + 142 0.695151 11 F dxz 161 0.695142 12 F dxz + 66 -0.515563 7 C dxz 85 -0.515566 8 C dxz + 10 -0.488436 1 C s 29 0.488436 2 C s + + Vector 130 Occ=0.000000D+00 E= 1.755571D+00 + MO Center= 1.0D+00, -2.9D-06, -3.6D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.104007 9 F s 113 -1.103969 10 F s + 132 -1.104093 11 F s 151 1.104130 12 F s + 98 -0.975996 9 F s 117 0.975994 10 F s + 136 0.976250 11 F s 155 -0.976244 12 F s + 106 -0.644740 9 F dyz 125 -0.644736 10 F dyz + + Vector 131 Occ=0.000000D+00 E= 1.784332D+00 + MO Center= 9.7D-01, -2.5D-05, 4.2D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.551491 7 C s 79 -10.551483 8 C s + 59 4.105068 7 C pz 78 4.105076 8 C pz + 56 -3.310870 7 C s 75 3.310875 8 C s + 63 -2.277859 7 C pz 82 -2.277858 8 C pz + 98 -1.952148 9 F s 117 -1.952094 10 F s + + Vector 132 Occ=0.000000D+00 E= 1.818843D+00 + MO Center= 9.5D-01, -2.9D-05, -3.8D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.423675 9 F s 113 1.423735 10 F s + 132 1.423722 11 F s 151 1.423664 12 F s + 98 -0.815641 9 F s 117 -0.815681 10 F s + 136 -0.815684 11 F s 155 -0.815644 12 F s + 59 -0.778158 7 C pz 78 0.778109 8 C pz + + Vector 133 Occ=0.000000D+00 E= 1.871359D+00 + MO Center= -3.0D+00, -1.4D-07, 3.9D-07, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276891 1 C dxy 34 -1.276890 2 C dxy + 62 -0.175671 7 C py 81 0.175671 8 C py + 12 0.127296 1 C py 31 -0.127296 2 C py + 58 0.104573 7 C py 77 -0.104573 8 C py + 98 -0.088394 9 F s 117 0.088394 10 F s + + Vector 134 Occ=0.000000D+00 E= 1.953863D+00 + MO Center= 9.6D-01, 1.8D-05, 1.4D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 22.389829 7 C s 79 -22.389658 8 C s + 63 -4.883885 7 C pz 82 -4.883829 8 C pz + 10 -4.091991 1 C s 29 4.092279 2 C s + 59 -2.464766 7 C pz 78 -2.464740 8 C pz + 94 2.331167 9 F s 113 2.331094 10 F s + + Vector 135 Occ=0.000000D+00 E= 1.954170D+00 + MO Center= -2.8D+00, 5.9D-06, -1.2D-04, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.817437 1 C s 25 0.817669 2 C s + 14 -0.655038 1 C dxx 33 -0.655038 2 C dxx + 10 -0.557965 1 C s 29 -0.555758 2 C s + 17 0.534639 1 C dyy 36 0.534639 2 C dyy + 94 -0.407699 9 F s 113 -0.407658 10 F s + + Vector 136 Occ=0.000000D+00 E= 1.983552D+00 + MO Center= 1.0D+00, 4.2D-04, -2.1D-07, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.175500 9 F s 113 -1.174353 10 F s + 132 -1.174347 11 F s 151 1.175489 12 F s + 58 -0.753006 7 C py 77 -0.752992 8 C py + 90 -0.542512 9 F s 109 0.542048 10 F s + 128 0.542046 11 F s 147 -0.542508 12 F s + + Vector 137 Occ=0.000000D+00 E= 1.992055D+00 + MO Center= 6.8D-01, -4.5D-04, -2.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.849922 9 F s 113 1.850700 10 F s + 132 1.850756 11 F s 151 1.849981 12 F s + 60 1.625456 7 C s 79 1.625994 8 C s + 98 -1.457754 9 F s 117 -1.457878 10 F s + 136 -1.457916 11 F s 155 -1.457791 12 F s + + Vector 138 Occ=0.000000D+00 E= 2.056335D+00 + MO Center= 9.9D-01, 2.1D-05, -1.7D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.796690 9 F dxy 122 -0.796670 10 F dxy + 141 -0.796671 11 F dxy 160 0.796692 12 F dxy + 66 0.768598 7 C dxz 85 -0.768596 8 C dxz + 104 0.331581 9 F dxz 123 0.331553 10 F dxz + 142 -0.331554 11 F dxz 161 -0.331582 12 F dxz + + Vector 139 Occ=0.000000D+00 E= 2.088369D+00 + MO Center= 1.0D+00, -3.6D-05, -3.7D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.532981 7 C py 77 -3.532983 8 C py + 94 -2.146256 9 F s 113 2.146365 10 F s + 132 -2.146377 11 F s 151 2.146263 12 F s + 90 0.640338 9 F s 109 -0.640381 10 F s + 128 0.640386 11 F s 147 -0.640341 12 F s + + Vector 140 Occ=0.000000D+00 E= 2.093060D+00 + MO Center= -3.0D+00, -1.3D-06, -5.4D-08, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.168762 1 C dyz 37 -1.168762 2 C dyz + 41 0.595502 3 H s 44 -0.595503 4 H s + 47 -0.595504 5 H s 50 0.595504 6 H s + 39 -0.587423 3 H s 42 0.587425 4 H s + 45 0.587425 5 H s 48 -0.587423 6 H s + + Vector 141 Occ=0.000000D+00 E= 2.162746D+00 + MO Center= 1.0D+00, -3.1D-05, -6.7D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.070199 7 C dxy 84 1.070198 8 C dxy + 103 0.586281 9 F dxy 104 0.587152 9 F dxz + 122 0.586316 10 F dxy 123 -0.587172 10 F dxz + 141 0.586316 11 F dxy 142 0.587173 11 F dxz + 160 0.586281 12 F dxy 161 -0.587152 12 F dxz + + Vector 142 Occ=0.000000D+00 E= 2.173897D+00 + MO Center= -3.0D+00, -6.3D-07, -5.6D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.631649 1 C dzz 38 0.631649 2 C dzz + 9 -0.563296 1 C pz 28 0.563296 2 C pz + 17 -0.527707 1 C dyy 36 -0.527706 2 C dyy + 2 -0.498695 1 C s 21 -0.498695 2 C s + 6 0.349139 1 C s 25 0.349140 2 C s + + Vector 143 Occ=0.000000D+00 E= 2.214331D+00 + MO Center= 9.8D-01, -1.9D-06, 1.6D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 6.292276 7 C s 75 -6.292276 8 C s + 59 -4.053863 7 C pz 78 -4.053863 8 C pz + 60 2.498811 7 C s 79 -2.498812 8 C s + 10 -0.974530 1 C s 29 0.974530 2 C s + 63 -0.771905 7 C pz 82 -0.771906 8 C pz + + Vector 144 Occ=0.000000D+00 E= 2.379307D+00 + MO Center= -3.0D+00, -3.4D-07, 1.5D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.159329 1 C s 29 -5.159329 2 C s + 6 -1.388682 1 C s 25 1.388681 2 C s + 60 -1.242811 7 C s 79 1.242812 8 C s + 13 -0.940130 1 C pz 32 -0.940130 2 C pz + 14 0.694845 1 C dxx 33 -0.694845 2 C dxx + + Vector 145 Occ=0.000000D+00 E= 2.440591D+00 + MO Center= -2.5D+00, 4.3D-06, 3.4D-08, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.471418 1 C dxz 35 1.471418 2 C dxz + 60 1.402077 7 C s 79 -1.402077 8 C s + 10 -0.717740 1 C s 29 0.717740 2 C s + 66 0.551982 7 C dxz 85 0.551982 8 C dxz + 59 -0.359532 7 C pz 78 -0.359532 8 C pz + + Vector 146 Occ=0.000000D+00 E= 2.456830D+00 + MO Center= 1.0D+00, 1.7D-04, -1.9D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.317959 7 C dxy 84 -1.317959 8 C dxy + 103 0.562342 9 F dxy 122 0.561955 10 F dxy + 141 -0.561955 11 F dxy 160 -0.562342 12 F dxy + 104 0.532631 9 F dxz 123 -0.532577 10 F dxz + 142 -0.532577 11 F dxz 161 0.532631 12 F dxz + + Vector 147 Occ=0.000000D+00 E= 2.459913D+00 + MO Center= 4.7D-01, -1.8D-04, -2.2D-07, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.552055 7 C s 79 -1.552056 8 C s + 66 -1.375953 7 C dxz 85 -1.375952 8 C dxz + 10 -0.996902 1 C s 29 0.996902 2 C s + 103 -0.610493 9 F dxy 122 0.610864 10 F dxy + 141 -0.610865 11 F dxy 160 0.610493 12 F dxy + + Vector 148 Occ=0.000000D+00 E= 2.573809D+00 + MO Center= 1.0D+00, -5.6D-06, 4.1D-07, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.610239 7 C s 75 1.610234 8 C s + 59 0.867957 7 C pz 78 -0.867962 8 C pz + 67 -0.619109 7 C dyy 86 -0.619108 8 C dyy + 94 -0.560426 9 F s 113 -0.560426 10 F s + 132 -0.560428 11 F s 151 -0.560426 12 F s + + Vector 149 Occ=0.000000D+00 E= 2.656847D+00 + MO Center= 1.0D+00, 2.3D-06, 2.8D-07, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.995825 7 C py 77 -3.995824 8 C py + 94 -1.627247 9 F s 113 1.627245 10 F s + 132 -1.627245 11 F s 151 1.627248 12 F s + 98 -1.504163 9 F s 117 1.504145 10 F s + 136 -1.504143 11 F s 155 1.504162 12 F s + + Vector 150 Occ=0.000000D+00 E= 2.760834D+00 + MO Center= -3.0D+00, -2.5D-07, 2.6D-09, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.679541 1 C dyz 37 1.679541 2 C dyz + 12 -1.241388 1 C py 31 1.241388 2 C py + 41 0.879659 3 H s 44 -0.879659 4 H s + 47 0.879659 5 H s 50 -0.879659 6 H s + 39 -0.504754 3 H s 42 0.504755 4 H s + + Vector 151 Occ=0.000000D+00 E= 2.788915D+00 + MO Center= -3.0D+00, -5.6D-08, 3.3D-08, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.803968 1 C s 25 -2.803968 2 C s + 60 -2.289058 7 C s 79 2.289058 8 C s + 9 -1.634595 1 C pz 28 -1.634595 2 C pz + 19 1.152855 1 C dzz 38 -1.152855 2 C dzz + 5 -0.773481 1 C pz 24 -0.773481 2 C pz + + Vector 152 Occ=0.000000D+00 E= 2.898164D+00 + MO Center= 9.9D-01, 9.4D-05, 2.4D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.126408 7 C s 75 2.126398 8 C s + 94 -1.670208 9 F s 113 -1.670041 10 F s + 132 -1.670037 11 F s 151 -1.670204 12 F s + 59 1.037720 7 C pz 78 -1.037717 8 C pz + 96 0.914977 9 F py 115 -0.914855 10 F py + + Vector 153 Occ=0.000000D+00 E= 2.931051D+00 + MO Center= 1.0D+00, -9.7D-05, 3.3D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.388163 7 C py 77 1.388161 8 C py + 68 1.256281 7 C dyz 87 -1.256278 8 C dyz + 94 -1.194312 9 F s 113 1.194552 10 F s + 132 1.194550 11 F s 151 -1.194313 12 F s + 54 0.935385 7 C py 73 0.935385 8 C py + + Vector 154 Occ=0.000000D+00 E= 3.038319D+00 + MO Center= 1.0D+00, -2.1D-06, -1.2D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.915802 7 C s 75 -1.915799 8 C s + 59 -1.874065 7 C pz 78 -1.874067 8 C pz + 69 -0.963397 7 C dzz 88 0.963397 8 C dzz + 67 0.903308 7 C dyy 86 -0.903308 8 C dyy + 106 -0.576748 9 F dyz 125 0.576755 10 F dyz + + Vector 155 Occ=0.000000D+00 E= 3.065955D+00 + MO Center= 1.0D+00, 3.2D-06, -2.8D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.118181 7 C s 75 -3.118187 8 C s + 60 -2.542257 7 C s 79 2.542259 8 C s + 59 1.632789 7 C pz 78 1.632792 8 C pz + 94 -1.583310 9 F s 113 -1.583295 10 F s + 132 1.583301 11 F s 151 1.583313 12 F s + + Vector 156 Occ=0.000000D+00 E= 3.225881D+00 + MO Center= 1.0D+00, -9.7D-06, -1.2D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.286922 7 C py 77 -3.286923 8 C py + 68 2.122836 7 C dyz 87 2.122837 8 C dyz + 98 -1.602770 9 F s 117 1.602783 10 F s + 136 -1.602784 11 F s 155 1.602771 12 F s + 94 -1.244074 9 F s 113 1.244103 10 F s + + Vector 157 Occ=0.000000D+00 E= 4.110713D+00 + MO Center= 9.2D-01, -1.3D-08, -8.7D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.846445 7 C s 71 1.846446 8 C s + 67 -1.563394 7 C dyy 86 -1.563396 8 C dyy + 69 -1.364313 7 C dzz 88 -1.364316 8 C dzz + 56 1.330958 7 C s 75 1.330961 8 C s + 64 -1.265348 7 C dxx 83 -1.265349 8 C dxx + + Vector 158 Occ=0.000000D+00 E= 4.225821D+00 + MO Center= -2.9D+00, -6.6D-08, -5.0D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.091364 1 C s 21 2.091365 2 C s + 17 -1.320297 1 C dyy 36 -1.320298 2 C dyy + 14 -1.298900 1 C dxx 33 -1.298901 2 C dxx + 19 -1.241980 1 C dzz 38 -1.241981 2 C dzz + 6 1.227940 1 C s 25 1.227942 2 C s + + Vector 159 Occ=0.000000D+00 E= 4.324845D+00 + MO Center= -3.0D+00, -3.7D-08, 4.9D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.242983 1 C s 25 -2.242983 2 C s + 60 -2.145240 7 C s 79 2.145240 8 C s + 2 1.946890 1 C s 21 -1.946888 2 C s + 19 -1.713489 1 C dzz 38 1.713488 2 C dzz + 17 -1.280924 1 C dyy 36 1.280923 2 C dyy + + Vector 160 Occ=0.000000D+00 E= 4.534086D+00 + MO Center= 9.7D-01, 9.2D-08, 1.0D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.949983 7 C s 79 -7.949981 8 C s + 56 -2.030553 7 C s 75 2.030551 8 C s + 69 1.896296 7 C dzz 88 -1.896294 8 C dzz + 10 -1.734059 1 C s 29 1.734059 2 C s + 67 1.667715 7 C dyy 86 -1.667713 8 C dyy + + Vector 161 Occ=0.000000D+00 E= 5.261945D+00 + MO Center= 1.0D+00, 3.4D-05, 1.1D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.819698 9 F s 113 -6.819444 10 F s + 132 -6.819433 11 F s 151 6.819690 12 F s + 102 -1.938846 9 F dxx 121 1.938781 10 F dxx + 140 1.938779 11 F dxx 159 -1.938844 12 F dxx + 90 -1.863976 9 F s 109 1.863908 10 F s + + Vector 162 Occ=0.000000D+00 E= 5.451189D+00 + MO Center= 8.3D-01, -3.5D-05, 3.7D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.668661 9 F s 113 7.668886 10 F s + 132 7.668861 11 F s 151 7.668638 12 F s + 98 -2.761105 9 F s 117 -2.761159 10 F s + 136 -2.761150 11 F s 155 -2.761096 12 F s + 60 2.741094 7 C s 79 2.740997 8 C s + + Vector 163 Occ=0.000000D+00 E= 5.833242D+00 + MO Center= 9.5D-01, 6.4D-06, -4.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 31.044321 7 C s 79 -31.044329 8 C s + 94 7.786573 9 F s 113 7.786495 10 F s + 132 -7.786520 11 F s 151 -7.786596 12 F s + 63 -6.710928 7 C pz 82 -6.710930 8 C pz + 10 -5.016714 1 C s 29 5.016717 2 C s + + Vector 164 Occ=0.000000D+00 E= 6.583989D+00 + MO Center= 1.0D+00, -7.6D-06, -1.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.735273 9 F s 113 -9.735331 10 F s + 132 9.735338 11 F s 151 -9.735279 12 F s + 58 -6.151206 7 C py 77 6.151206 8 C py + 90 -2.557908 9 F s 109 2.557923 10 F s + 128 -2.557925 11 F s 147 2.557909 12 F s + --------------------------------------------- Total Density - Mulliken Population Analysis @@ -6179,7 +11581,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Expectation value of S2: -------------------------- = 1.0056 (Exact = 0.0000) - + center of mass -------------- @@ -6187,104 +11589,108 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 961.971679510201 0.000000000000 0.000000000000 - 0.000000000000 1869.987145426347 0.000000000000 - 0.000000000000 0.000000000000 1593.877051449346 - + 961.971679510199 0.000000000000 0.000000000000 + 0.000000000000 1869.987145426345 0.000000000000 + 0.000000000000 0.000000000000 1593.877051449344 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - - 1 1 0 0 -7.539553 0.209380 -7.748933 0.000000 + + 1 1 0 0 -7.539553 0.209380 -7.748933 -0.000000 1 0 1 0 0.000580 -0.000048 0.000629 0.000000 - 1 0 0 1 0.000139 -0.000024 0.000163 0.000000 - + 1 0 0 1 0.000140 -0.000024 0.000164 0.000000 + 2 2 0 0 -14.204375 -359.210378 -340.638345 685.644348 - 2 1 1 0 0.001495 -0.000039 0.001535 0.000000 - 2 1 0 1 0.000551 -0.000055 0.000606 0.000000 - 2 0 2 0 -41.670710 -100.322203 -110.155475 168.806968 + 2 1 1 0 0.001496 -0.000039 0.001535 0.000000 + 2 1 0 1 0.000553 -0.000055 0.000608 0.000000 + 2 0 2 0 -41.670710 -100.322203 -110.155476 168.806968 2 0 1 1 -0.000075 0.000002 -0.000077 0.000000 2 0 0 2 -46.959001 -168.722474 -184.877886 306.641359 + - - Task times cpu: 156.1s wall: 157.1s - - + Task times cpu: 36.7s wall: 36.7s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2018 2018 7.97e+05 4.29e+04 5.13e+05 0 0 4649 -number of processes/call 1.00e+00 1.07e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.27e+09 3.02e+08 1.27e+09 0.00e+00 0.00e+00 3.72e+04 -bytes remote: 5.23e+07 1.75e+07 1.15e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 15276928 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 102, address 0xdff5298: - type of elements: double precision - number of elements: 6291456 - address of client space: 0xdff5300 - index for client space: 9727217 - total number of bytes: 50331760 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 25 55 - current total bytes 50331760 0 - maximum total bytes 80752448 22517864 - maximum total K-bytes 80753 22518 - maximum total M-bytes 81 23 - - + current number of blocks 0 0 + maximum number of blocks 22 62 + current total bytes 0 0 + maximum total bytes 374410808 22517864 + maximum total K-bytes 374411 22518 + maximum total M-bytes 375 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 200.2s wall: 205.7s + Total times cpu: 46.5s wall: 46.5s diff --git a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out index 05718d952f..91547bc3fe 100644 --- a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out +++ b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out @@ -1,5 +1,6 @@ - argument 1 = ./cosmo_h2cco2na.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -37,26 +38,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -72,17 +73,17 @@ task dft optimize Job information --------------- - hostname = WE41476 - program = nwchem - date = Thu Nov 11 13:56:06 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 20:57:56 2026 - compiled = Thu_Nov_11_13:51:38_2021 - source = /Users/meji656/Sources/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3012-g75ff49f32d - ga revision = 5.8.0 - use scalapack = F - input = ./cosmo_h2cco2na.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw prefix = cosmo_h2cco2na_dat. data base = ./cosmo_h2cco2na_dat.db status = startup @@ -94,27 +95,27 @@ task dft optimize Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -124,15 +125,15 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -142,15 +143,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -158,27 +159,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.18000 @@ -213,15 +214,15 @@ task dft optimize 30 Torsion 2 4 1 3 180.00000 31 Torsion 2 4 5 6 0.00000 32 Torsion 2 4 5 7 180.00000 - 33 Torsion 3 1 2 4 -0.00000 + 33 Torsion 3 1 2 4 0.00000 34 Torsion 3 1 5 6 180.00000 35 Torsion 3 1 5 7 0.00000 36 Torsion 3 4 5 6 180.00000 37 Torsion 3 4 5 7 0.00000 38 Torsion 1 4 6 5 180.00000 39 Torsion 1 4 7 5 180.00000 - - + + XYZ format geometry ------------------- 7 @@ -233,7 +234,7 @@ task dft optimize c 0.00000000 0.00000000 2.04999100 h 0.00000000 -0.93903758 2.59202128 h 0.00000000 0.93903758 2.59202128 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -287,13 +288,13 @@ task dft optimize * 6-31g* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -317,7 +318,7 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -327,23 +328,23 @@ task dft optimize 26 27 28 29 30 31 32 33 34 35 36 37 38 39 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.88212046 @@ -353,15 +354,15 @@ task dft optimize 5 c 6.0000 0.00000000 0.00000000 2.04999100 6 h 1.0000 0.00000000 -0.93903758 2.59202128 7 h 1.0000 0.00000000 0.93903758 2.59202128 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 172.2972242243 @@ -369,25 +370,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- na (Sodium) @@ -400,35 +401,35 @@ task dft optimize 1 S 9.46797000E+01 0.252629 1 S 2.97345000E+01 0.493242 1 S 1.00063000E+01 0.313169 - + 2 S 1.50963000E+02 -0.003542 2 S 3.55878000E+01 -0.043959 2 S 1.11683000E+01 -0.109752 2 S 3.90201000E+00 0.187398 2 S 1.38177000E+00 0.646699 2 S 4.66382000E-01 0.306058 - + 3 P 1.50963000E+02 0.005002 3 P 3.55878000E+01 0.035511 3 P 1.11683000E+01 0.142825 3 P 3.90201000E+00 0.338620 3 P 1.38177000E+00 0.451579 3 P 4.66382000E-01 0.273271 - + 4 S 4.97966000E-01 -0.248503 4 S 8.43530000E-02 -0.131704 4 S 6.66350000E-02 1.233520 - + 5 P 4.97966000E-01 -0.023023 5 P 8.43530000E-02 0.950359 5 P 6.66350000E-02 0.059858 - + 6 S 2.59544000E-02 1.000000 - + 7 P 2.59544000E-02 1.000000 - + 8 D 1.75000000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -439,21 +440,21 @@ task dft optimize 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + c (Carbon) ---------- Exponent Coefficients @@ -464,21 +465,21 @@ task dft optimize 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -486,9 +487,9 @@ task dft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -515,18 +516,18 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -536,7 +537,7 @@ task dft optimize screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -560,7 +561,7 @@ task dft optimize 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.554 angstrom**2 - molecular volume = 63.279 angstrom**3 + molecular volume = 83.664 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -581,7 +582,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -599,7 +600,7 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -608,7 +609,7 @@ task dft optimize Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -623,7 +624,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -638,7 +639,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -647,12 +648,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -387.66706987 - + Non-variational initial energy ------------------------------ @@ -661,17 +662,17 @@ task dft optimize 2-e energy = 317.067876 HOMO = -0.197481 LUMO = -0.040321 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -679,17 +680,17 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 a1 6 a1 7 a1 8 b2 9 a1 10 b1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -697,233 +698,151 @@ task dft optimize 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - + Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.210D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11972012 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25079214 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.0118292803 -5.62D+02 1.27D-02 3.38D-01 0.8 + d= 0,ls=0.0,diis 1 -390.0118292804 -5.62D+02 1.27D-02 3.38D-01 0.5 1.62D-02 3.42D-01 - d= 0,ls=0.0,diis 2 -389.2405709607 7.71D-01 9.26D-03 2.03D+00 1.0 + d= 0,ls=0.0,diis 2 -389.2405709608 7.71D-01 9.26D-03 2.03D+00 0.6 1.43D-02 1.70D+00 - d= 0,ls=0.0,diis 3 -390.1450918982 -9.05D-01 2.45D-03 5.12D-02 1.2 + d= 0,ls=0.0,diis 3 -390.1450918983 -9.05D-01 2.45D-03 5.12D-02 0.7 1.59D-03 3.47D-02 - d= 0,ls=0.0,diis 4 -390.1676781456 -2.26D-02 5.15D-04 5.18D-03 1.3 + d= 0,ls=0.0,diis 4 -390.1676781457 -2.26D-02 5.15D-04 5.18D-03 0.8 6.38D-04 6.04D-03 - d= 0,ls=0.0,diis 5 -390.1702931372 -2.61D-03 2.78D-04 2.62D-04 1.5 + d= 0,ls=0.0,diis 5 -390.1702931373 -2.61D-03 2.78D-04 2.62D-04 0.8 1.20D-04 7.73D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -390.1704483443 -1.55D-04 5.72D-05 1.27D-05 1.7 + d= 0,ls=0.0,diis 6 -390.1704483444 -1.55D-04 5.72D-05 1.27D-05 0.9 7.45D-05 1.79D-05 - d= 0,ls=0.0,diis 7 -390.1704599480 -1.16D-05 2.87D-05 2.36D-06 1.9 + d= 0,ls=0.0,diis 7 -390.1704599481 -1.16D-05 2.87D-05 2.36D-06 1.0 3.33D-05 3.86D-06 - d= 0,ls=0.0,diis 8 -390.1704607917 -8.44D-07 1.69D-05 3.17D-06 2.1 + d= 0,ls=0.0,diis 8 -390.1704607918 -8.44D-07 1.69D-05 3.17D-06 1.1 1.40D-05 2.03D-06 - d= 0,ls=0.0,diis 9 -390.1704622175 -1.43D-06 4.16D-06 2.55D-08 2.2 + d= 0,ls=0.0,diis 9 -390.1704622176 -1.43D-06 4.16D-06 2.55D-08 1.1 6.32D-06 7.70D-08 - d= 0,ls=0.0,diis 10 -390.1704622922 -7.47D-08 8.95D-07 8.94D-09 2.4 + d= 0,ls=0.0,diis 10 -390.1704622924 -7.47D-08 8.95D-07 8.94D-09 1.2 8.45D-07 1.06D-08 - Alternative 1 - -atmefc- energy = 0.295121280663 - -elcefc- energy = -0.371681185061 - -efcefc- energy = 0.038279952199 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.038279952199 - -allefc- energy = -0.076559904398 -0.076559904398 - -ecos - energy = 0.333401232862 - Alternative 2 - -atmefc- energy = 0.295121280663 - -elcefc- energy = -0.371681185061 - -allefc- energy = -0.076559904398 - -solnrg- energy = -0.038279952199 - -ecos - energy = 0.333401232862 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971932 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25079134 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2087422484 -3.83D-02 1.53D-03 2.39D-03 2.6 + d= 0,ls=0.0,diis 1 -390.2087422485 -3.83D-02 1.53D-03 2.39D-03 1.3 1.53D-03 2.35D-03 - Alternative 1 - -atmefc- energy = 0.315057364573 - -elcefc- energy = -0.404726716190 - -efcefc- energy = 0.044834675808 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044834675808 - -allefc- energy = -0.089669351617 -0.089669351617 - -ecos - energy = 0.359892040381 - Alternative 2 - -atmefc- energy = 0.315057364573 - -elcefc- energy = -0.404726716190 - -allefc- energy = -0.089669351617 - -solnrg- energy = -0.044834675808 - -ecos - energy = 0.359892040381 - d= 0,ls=0.0,diis 2 -390.2117238081 -2.98D-03 3.57D-04 7.67D-04 2.9 + d= 0,ls=0.0,diis 2 -390.2117238083 -2.98D-03 3.57D-04 7.67D-04 1.4 3.41D-04 7.43D-04 - Alternative 1 - -atmefc- energy = 0.305233486073 - -elcefc- energy = -0.393901654503 - -efcefc- energy = 0.044334084215 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044334084215 - -allefc- energy = -0.088668168429 -0.088668168429 - -ecos - energy = 0.349567570288 - Alternative 2 - -atmefc- energy = 0.305233486073 - -elcefc- energy = -0.393901654503 - -allefc- energy = -0.088668168429 - -solnrg- energy = -0.044334084215 - -ecos - energy = 0.349567570288 - d= 0,ls=0.0,diis 3 -390.2119133553 -1.90D-04 1.41D-04 3.33D-04 3.1 + d= 0,ls=0.0,diis 3 -390.2119133554 -1.90D-04 1.41D-04 3.33D-04 1.5 1.37D-04 3.27D-04 - Alternative 1 - -atmefc- energy = 0.307155064761 - -elcefc- energy = -0.396410486407 - -efcefc- energy = 0.044627710823 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044627710823 - -allefc- energy = -0.089255421646 -0.089255421646 - -ecos - energy = 0.351782775584 - Alternative 2 - -atmefc- energy = 0.307155064761 - -elcefc- energy = -0.396410486407 - -allefc- energy = -0.089255421646 - -solnrg- energy = -0.044627710823 - -ecos - energy = 0.351782775584 - d= 0,ls=0.0,diis 4 -390.2120246790 -1.11D-04 4.26D-05 3.60D-05 3.3 + d= 0,ls=0.0,diis 4 -390.2120246792 -1.11D-04 4.26D-05 3.60D-05 1.6 4.24D-05 3.56D-05 - Alternative 1 - -atmefc- energy = 0.307655076318 - -elcefc- energy = -0.397038936252 - -efcefc- energy = 0.044691929967 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044691929967 - -allefc- energy = -0.089383859934 -0.089383859934 - -ecos - energy = 0.352347006285 - Alternative 2 - -atmefc- energy = 0.307655076318 - -elcefc- energy = -0.397038936252 - -allefc- energy = -0.089383859934 - -solnrg- energy = -0.044691929967 - -ecos - energy = 0.352347006285 - d= 0,ls=0.0,diis 5 -390.2120391529 -1.45D-05 9.86D-06 1.05D-06 3.5 + d= 0,ls=0.0,diis 5 -390.2120391531 -1.45D-05 9.86D-06 1.05D-06 1.7 8.58D-06 8.59D-07 - Alternative 1 - -atmefc- energy = 0.307237920507 - -elcefc- energy = -0.396641818956 - -efcefc- energy = 0.044701949224 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044701949224 - -allefc- energy = -0.089403898449 -0.089403898449 - -ecos - energy = 0.351939869732 - Alternative 2 - -atmefc- energy = 0.307237920507 - -elcefc- energy = -0.396641818956 - -allefc- energy = -0.089403898449 - -solnrg- energy = -0.044701949224 - -ecos - energy = 0.351939869732 - d= 0,ls=0.0,diis 6 -390.2120396443 -4.91D-07 1.35D-06 1.50D-08 3.7 + d= 0,ls=0.0,diis 6 -390.2120396444 -4.91D-07 1.35D-06 1.50D-08 1.8 1.57D-06 1.63D-08 - Total DFT energy = -390.212039644297 - One electron energy = -883.963475516224 - Coulomb energy = 364.453194020312 - Exchange-Corr. energy = -43.350922242465 + Total DFT energy = -390.212039644432 + One electron energy = -883.963475516089 + Coulomb energy = 364.453194020120 + Exchange-Corr. energy = -43.350922242454 Nuclear repulsion energy = 172.297224224349 - COSMO energy = 0.351939869732 + COSMO energy = 0.351939869643 Numeric. integr. density = 40.999996898222 - Total iterative time = 3.4s + Total iterative time = 1.5s COSMO solvation results ----------------------- - gas phase energy = -390.170462292205 - sol phase energy = -390.212039644297 - (electrostatic) solvation energy = 0.041577352093 ( 26.09 kcal/mol) - + gas phase energy = -390.170462292353 + sol phase energy = -390.212039644432 + (electrostatic) solvation energy = 0.041577352079 ( 26.09 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, -5.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, 3.2D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909700D+01 Symmetry=b2 - MO Center= 4.8D-17, -1.7D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= -1.1D-17, -1.2D-11, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909693D+01 Symmetry=a1 - MO Center= -1.5D-21, 1.7D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= 7.2D-22, 1.2D-11, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027866D+01 Symmetry=a1 - MO Center= 1.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.8D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036668 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019573D+01 Symmetry=a1 - MO Center= 4.3D-21, -1.1D-18, 2.0D+00, r^2= 2.8D-02 + MO Center= 3.9D-21, -7.0D-19, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994984 5 C s 62 0.035558 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175222D+00 Symmetry=a1 - MO Center= 2.1D-17, -6.1D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -3.5D-18, 4.6D-19, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026494 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110719D+00 Symmetry=a1 - MO Center= -2.7D-16, 1.6D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= -2.4D-16, -6.1D-16, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968282 1 Na pz 24 0.060418 2 O s @@ -931,21 +850,21 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 0.055836 3 O s 48 0.045417 4 C s 19 -0.027225 2 O s 33 -0.027225 3 O s 47 -0.025263 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.107962D+00 Symmetry=b1 - MO Center= 2.1D-16, 1.6D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 1.7D-16, 1.8D-19, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995846 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106949D+00 Symmetry=b2 - MO Center= -2.6D-29, -1.7D-15, -1.9D+00, r^2= 2.5D-01 + MO Center= 6.5D-17, 9.2D-17, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993471 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.025311D+00 Symmetry=a1 - MO Center= -2.3D-17, -1.8D-17, 8.5D-02, r^2= 1.3D+00 + MO Center= 6.9D-17, -1.5D-15, 8.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276640 2 O s 34 0.276640 3 O s @@ -953,9 +872,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.253032 4 C s 5 -0.228615 1 Na pz 47 -0.131683 4 C s 19 -0.128004 2 O s 33 -0.128004 3 O s 22 0.097285 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.365185D-01 Symmetry=b2 - MO Center= -7.5D-16, 2.8D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= 7.5D-16, 1.8D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338915 2 O s 38 -0.338915 3 O s @@ -963,9 +882,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.254105 4 C py 19 -0.151849 2 O s 33 0.151849 3 O s 22 0.076534 2 O py 36 0.076534 3 O py 4 0.064391 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.180879D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.3D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.4D-16, 2.3D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376427 5 C s 66 0.372794 5 C s @@ -973,9 +892,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.123150 4 C s 75 0.119895 6 H s 77 0.119895 7 H s 24 -0.116030 2 O s 38 -0.116030 3 O s 20 -0.096960 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.131775D-01 Symmetry=a1 - MO Center= -8.0D-17, -2.0D-16, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.8D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.307794 5 C pz 48 -0.271359 4 C s @@ -983,9 +902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.223329 3 O s 20 0.144577 2 O s 34 0.144577 3 O s 22 -0.138276 2 O py 36 0.138276 3 O py 66 0.137943 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.483001D-01 Symmetry=b2 - MO Center= -4.6D-16, -2.7D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= -4.7D-31, -7.6D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.376677 5 C py 50 0.215166 4 C py @@ -993,9 +912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.170940 5 C py 23 -0.165798 2 O pz 37 0.165798 3 O pz 24 0.162036 2 O s 38 -0.162036 3 O s 22 -0.120783 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.376669D-01 Symmetry=a1 - MO Center= -6.1D-16, 7.5D-15, 5.4D-01, r^2= 2.4D+00 + MO Center= 1.4D-18, 1.8D-16, 5.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.344513 4 C pz 22 -0.300632 2 O py @@ -1003,18 +922,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.201650 2 O s 38 0.201650 3 O s 26 -0.175156 2 O py 40 0.175156 3 O py 69 -0.127413 5 C pz 20 0.111715 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.087450D-01 Symmetry=b1 - MO Center= 4.8D-16, 2.9D-15, 4.0D-01, r^2= 1.7D+00 + MO Center= -3.4D-16, -1.5D-14, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365632 4 C px 21 0.303390 2 O px 35 0.303390 3 O px 25 0.187189 2 O px 39 0.187189 3 O px 53 0.186394 4 C px 63 0.172339 5 C px 67 0.104271 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.907194D-01 Symmetry=b2 - MO Center= -7.4D-16, -2.0D-15, 7.9D-01, r^2= 3.1D+00 + MO Center= -6.6D-16, 1.8D-15, 7.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.298131 4 C py 64 -0.270076 5 C py @@ -1022,9 +941,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.193396 2 O pz 37 0.193396 3 O pz 75 0.155560 6 H s 77 -0.155560 7 H s 26 -0.152217 2 O py 40 -0.152217 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675231D-01 Symmetry=a1 - MO Center= 5.8D-17, -1.7D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.3D-16, 2.7D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.405435 2 O pz 37 0.405435 3 O pz @@ -1032,17 +951,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.240040 5 C pz 66 -0.236588 5 C s 6 -0.185352 1 Na s 51 -0.131449 4 C pz 69 0.114230 5 C pz 76 0.099842 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.663273D-01 Symmetry=a2 - MO Center= 1.7D-15, -2.8D-15, -7.9D-03, r^2= 1.9D+00 + MO Center= -1.9D-16, 2.2D-14, -7.9D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456468 2 O px 35 -0.456468 3 O px 25 0.355936 2 O px 39 -0.355936 3 O px 56 -0.040802 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.468566D-01 Symmetry=b2 - MO Center= -3.8D-17, -3.0D-15, 7.9D-02, r^2= 2.1D+00 + MO Center= -4.6D-17, -2.9D-14, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336285 2 O pz 37 0.336285 3 O pz @@ -1050,9 +969,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260112 2 O py 40 0.260112 3 O py 27 -0.227716 2 O pz 41 0.227716 3 O pz 54 0.150185 4 C py 64 -0.076017 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.331930D-01 Symmetry=b1 - MO Center= -1.8D-16, -1.8D-16, 1.6D+00, r^2= 1.9D+00 + MO Center= 2.2D-16, -9.2D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549589 5 C px 67 0.467473 5 C px @@ -1060,9 +979,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.155687 2 O px 39 -0.155687 3 O px 7 -0.048855 1 Na px 49 0.034423 4 C px 59 -0.031952 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.189845D-03 Symmetry=a1 - MO Center= 2.1D-18, -2.6D-16, -2.2D+00, r^2= 9.2D+00 + MO Center= -4.3D-17, -3.5D-16, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166737 1 Na s 66 -0.205366 5 C s @@ -1070,17 +989,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.134732 3 O s 6 -0.119235 1 Na s 9 -0.111301 1 Na pz 23 0.064597 2 O pz 37 0.064597 3 O pz 20 -0.061324 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.852732D-02 Symmetry=b1 - MO Center= -1.3D-14, 5.4D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 7.4D-17, 6.9D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022477 1 Na px 49 -0.161325 4 C px 53 -0.161732 4 C px 3 -0.057919 1 Na px 67 0.055416 5 C px 7 -0.031304 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939495D-02 Symmetry=b2 - MO Center= 3.6D-17, -3.9D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -2.5D-16, 3.4D-17, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095516 1 Na py 24 0.113267 2 O s @@ -1088,9 +1007,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053536 4 C py 26 -0.053052 2 O py 40 -0.053052 3 O py 22 -0.050154 2 O py 36 -0.050154 3 O py 20 0.049510 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.440353D-02 Symmetry=a1 - MO Center= 1.4D-14, 2.8D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -5.5D-16, -3.4D-17, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227776 1 Na pz 10 0.468947 1 Na s @@ -1098,9 +1017,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.244032 5 C s 24 -0.171425 2 O s 38 -0.171425 3 O s 55 -0.145894 4 C pz 69 -0.101308 5 C pz 76 0.088753 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.941377D-02 Symmetry=b1 - MO Center= 1.2D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 + MO Center= -2.9D-15, 1.1D-15, 5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634506 4 C px 49 0.573660 4 C px @@ -1108,9 +1027,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.337788 3 O px 21 -0.297766 2 O px 35 -0.297766 3 O px 11 0.263680 1 Na px 63 -0.232887 5 C px 7 -0.155706 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.349399D-01 Symmetry=a1 - MO Center= -4.1D-15, 1.1D-14, -2.9D+00, r^2= 9.2D+00 + MO Center= 2.5D-15, -5.6D-17, -2.9D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933236 1 Na s 10 -1.669497 1 Na s @@ -1118,9 +1037,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.155344 5 C s 5 0.088923 1 Na pz 52 0.087469 4 C s 55 -0.084283 4 C pz 76 -0.082208 6 H s 78 -0.082208 7 H s - + Vector 28 Occ=0.000000D+00 E= 1.507427D-01 Symmetry=a1 - MO Center= -2.6D-16, -3.6D-16, 2.3D+00, r^2= 4.7D+00 + MO Center= -1.2D-16, -2.2D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.779233 5 C s 76 -1.409097 6 H s @@ -1128,9 +1047,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361549 1 Na s 13 0.254828 1 Na pz 65 0.248764 5 C pz 6 -0.174365 1 Na s 62 0.173683 5 C s 9 0.124593 1 Na pz - + Vector 29 Occ=0.000000D+00 E= 1.680221D-01 Symmetry=b2 - MO Center= -3.6D-16, -5.3D-15, 1.1D+00, r^2= 8.8D+00 + MO Center= 9.6D-18, 5.7D-16, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.320790 6 H s 78 -1.320790 7 H s @@ -1138,9 +1057,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.444848 1 Na py 64 0.341796 5 C py 54 -0.183535 4 C py 4 -0.126127 1 Na py 50 0.111361 4 C py 24 0.069200 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784930D-01 Symmetry=b1 - MO Center= 1.6D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= 4.9D-16, -1.2D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387722 1 Na px 11 -0.857084 1 Na px @@ -1148,9 +1067,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.103070 3 O px 21 -0.095724 2 O px 35 -0.095724 3 O px 53 0.045109 4 C px 63 0.044030 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.032654D-01 Symmetry=b2 - MO Center= 7.1D-30, -3.8D-15, -6.2D-01, r^2= 1.1D+01 + MO Center= 3.6D-17, -1.8D-16, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.217529 1 Na py 76 -0.985246 6 H s @@ -1158,9 +1077,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.718053 1 Na py 64 -0.261566 5 C py 24 0.181441 2 O s 38 -0.181441 3 O s 4 -0.178131 1 Na py 54 0.147216 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.346539D-01 Symmetry=a1 - MO Center= 1.2D-17, -9.2D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= 4.7D-16, -7.5D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.516835 1 Na pz 52 1.437489 4 C s @@ -1168,9 +1087,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 69 1.036678 5 C pz 55 1.026706 4 C pz 13 -0.726373 1 Na pz 10 -0.590292 1 Na s 24 -0.396675 2 O s 38 -0.396675 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.825191D-01 Symmetry=a1 - MO Center= -1.8D-16, 1.1D-16, 7.8D-01, r^2= 5.8D+00 + + Vector 33 Occ=0.000000D+00 E= 2.825190D-01 Symmetry=a1 + MO Center= 2.0D-16, 4.1D-17, 7.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.810540 4 C s 69 1.868802 5 C pz @@ -1178,9 +1097,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.790229 1 Na pz 6 -0.538683 1 Na s 27 -0.360820 2 O pz 41 -0.360820 3 O pz 76 -0.362436 6 H s 78 -0.362436 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.696448D-01 Symmetry=a1 - MO Center= 1.0D-17, -1.1D-13, -2.0D-02, r^2= 3.5D+00 + MO Center= 4.2D-16, 2.1D-16, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907640 4 C pz 52 -1.427865 4 C s @@ -1188,9 +1107,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.995523 3 O s 69 0.988957 5 C pz 26 0.763866 2 O py 40 -0.763866 3 O py 51 0.443126 4 C pz 9 0.367648 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.853580D-01 Symmetry=b2 - MO Center= -1.6D-29, 1.3D-13, 6.7D-01, r^2= 4.5D+00 + MO Center= -5.8D-18, -1.0D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.625137 4 C py 24 1.579818 2 O s @@ -1198,17 +1117,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.782956 6 H s 78 0.782956 7 H s 26 0.507020 2 O py 40 0.507020 3 O py 27 0.469332 2 O pz 41 -0.469332 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.159306D-01 Symmetry=a2 - MO Center= 3.1D-16, 1.1D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= -7.3D-17, 3.3D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000997 1 Na d -2 21 0.104203 2 O px 35 -0.104203 3 O px 25 0.036986 2 O px 39 -0.036986 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.230718D-01 Symmetry=b1 - MO Center= -1.0D-14, 3.2D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 1.3D-15, 3.5D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974659 1 Na d 1 49 0.232817 4 C px @@ -1216,9 +1135,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139027 3 O px 25 0.119194 2 O px 39 0.119194 3 O px 67 0.063390 5 C px 63 -0.036525 5 C px 31 -0.028391 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.235220D-01 Symmetry=a1 - MO Center= 1.1D-14, -6.4D-15, -1.6D+00, r^2= 4.0D+00 + MO Center= -7.8D-16, -9.1D-15, -1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933548 1 Na d 2 55 0.721060 4 C pz @@ -1226,9 +1145,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.313284 2 O s 38 0.313284 3 O s 16 0.271445 1 Na d 0 51 0.232110 4 C pz 26 0.214353 2 O py 40 -0.214353 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381591D-01 Symmetry=b1 - MO Center= 4.4D-17, 1.2D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -1.5D-15, 1.7D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.019836 5 C px 63 0.983098 5 C px @@ -1236,9 +1155,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.154699 1 Na px 17 -0.094327 1 Na d 1 7 -0.058486 1 Na px 21 0.047494 2 O px 35 0.047494 3 O px 73 0.027923 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.569597D-01 Symmetry=b2 - MO Center= 3.4D-17, -5.1D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -4.0D-17, -3.3D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.257818 1 Na d -1 54 -0.901929 4 C py @@ -1246,9 +1165,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.454146 3 O pz 23 -0.242832 2 O pz 37 0.242832 3 O pz 76 0.206269 6 H s 78 -0.206269 7 H s 68 0.158337 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.753874D-01 Symmetry=a1 - MO Center= -2.3D-16, 5.7D-14, 7.6D-01, r^2= 6.2D+00 + MO Center= -2.2D-15, 5.5D-14, 7.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.505321 5 C pz 9 0.994744 1 Na pz @@ -1256,9 +1175,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 0.841346 1 Na d 0 52 0.758771 4 C s 65 -0.663881 5 C pz 66 -0.483613 5 C s 48 -0.352188 4 C s 18 -0.324977 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.911411D-01 Symmetry=a1 - MO Center= -2.6D-16, 1.2D-14, -4.6D-02, r^2= 4.7D+00 + MO Center= -1.0D-15, 1.7D-14, -4.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.883896 1 Na d 0 9 0.782476 1 Na pz @@ -1266,9 +1185,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 52 -0.606909 4 C s 51 0.581112 4 C pz 65 0.547270 5 C pz 48 -0.305032 4 C s 27 0.285989 2 O pz 41 0.285989 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.390801D-01 Symmetry=b2 - MO Center= 1.8D-16, 9.3D-15, 6.1D-01, r^2= 1.8D+00 + MO Center= -8.0D-17, 1.5D-14, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.283389 4 C py 50 -1.044619 4 C py @@ -1276,9 +1195,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.247561 2 O py 36 -0.247561 3 O py 68 0.220911 5 C py 76 0.201593 6 H s 78 -0.201593 7 H s 57 -0.128036 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.685243D-01 Symmetry=b1 - MO Center= -1.2D-17, -3.4D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -1.9D-15, -5.8D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.681148 4 C px 49 -0.919199 4 C px @@ -1286,9 +1205,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.373547 5 C px 7 -0.208415 1 Na px 25 -0.200611 2 O px 39 -0.200611 3 O px 28 -0.051762 2 O d -2 42 0.051762 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.878811D-01 Symmetry=a1 - MO Center= -1.8D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 5.5D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.305068 4 C s 66 1.064072 5 C s @@ -1296,9 +1215,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433578 6 H s 77 -0.433578 7 H s 16 -0.335205 1 Na d 0 65 0.312065 5 C pz 10 -0.251256 1 Na s 9 -0.238305 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.329855D-01 Symmetry=b2 - MO Center= 5.3D-17, 1.1D-14, 2.1D+00, r^2= 2.9D+00 + MO Center= -3.6D-16, 1.8D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.612616 5 C py 54 -2.495124 4 C py @@ -1306,9 +1225,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.163255 5 C py 24 -1.077579 2 O s 38 1.077579 3 O s 27 -0.394588 2 O pz 41 0.394588 3 O pz 26 -0.308695 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.129662D-01 Symmetry=a1 - MO Center= 8.1D-17, 5.4D-14, 1.2D+00, r^2= 4.7D+00 + MO Center= 8.0D-17, 2.3D-14, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.974708 4 C s 55 -1.590102 4 C pz @@ -1316,19 +1235,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.107823 4 C s 6 -1.101006 1 Na s 76 -0.982677 6 H s 78 -0.982677 7 H s 24 -0.748789 2 O s 38 -0.748789 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.197798D-01 Symmetry=a1 - MO Center= -2.4D-17, -2.2D-14, 4.7D-01, r^2= 5.3D+00 + MO Center= -4.9D-18, -3.1D-13, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.965152 4 C pz 69 1.642157 5 C pz 66 -1.548069 5 C s 9 1.471230 1 Na pz - 6 1.461485 1 Na s 16 0.887995 1 Na d 0 + 6 1.461484 1 Na s 16 0.887995 1 Na d 0 51 -0.725380 4 C pz 76 -0.692640 6 H s 78 -0.692640 7 H s 24 0.508321 2 O s - + Vector 49 Occ=0.000000D+00 E= 9.500211D-01 Symmetry=b2 - MO Center= 1.9D-16, 5.4D-13, 6.1D-01, r^2= 5.0D+00 + MO Center= 6.7D-16, 1.1D-12, 6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.849259 4 C py 26 0.949770 2 O py @@ -1336,9 +1255,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.799331 2 O s 38 -0.799331 3 O s 75 -0.514448 6 H s 77 0.514448 7 H s 27 0.507498 2 O pz 41 -0.507498 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.626915D-01 Symmetry=a1 - MO Center= -1.5D-16, -5.3D-13, 4.0D-01, r^2= 4.3D+00 + MO Center= 4.7D-17, -8.1D-13, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.849554 4 C s 66 -1.866033 5 C s @@ -1346,9 +1265,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.205253 3 O py 62 1.078336 5 C s 24 -1.023029 2 O s 38 -1.023029 3 O s 9 -0.785853 1 Na pz 6 -0.559782 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.860352D-01 Symmetry=a2 - MO Center= 3.4D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= 2.7D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810372 2 O px 39 -0.810372 3 O px @@ -1356,9 +1275,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.241844 1 Na d -2 70 -0.053068 5 C d -2 28 -0.030668 2 O d -2 42 -0.030668 3 O d -2 31 -0.026934 2 O d 1 45 0.026934 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.080120D+00 Symmetry=a1 - MO Center= 8.7D-17, 7.7D-14, 1.1D+00, r^2= 4.1D+00 + MO Center= -5.1D-17, -3.5D-14, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.154813 5 C s 55 -4.626758 4 C pz @@ -1366,9 +1285,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.465329 5 C s 48 0.999323 4 C s 6 -0.939607 1 Na s 9 -0.941938 1 Na pz 26 -0.827323 2 O py 40 0.827323 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.084885D+00 Symmetry=b2 - MO Center= -9.6D-16, -1.1D-13, 9.4D-01, r^2= 3.7D+00 + MO Center= -7.2D-16, 5.0D-15, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481595 4 C py 68 -1.810908 5 C py @@ -1376,9 +1295,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.633524 6 H s 77 0.633524 7 H s 26 -0.428756 2 O py 40 -0.428756 3 O py 27 0.408379 2 O pz 41 -0.408379 3 O pz - + Vector 54 Occ=0.000000D+00 E= 1.111994D+00 Symmetry=b1 - MO Center= -4.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 + MO Center= -6.5D-17, 2.0D-14, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069152 2 O px 39 1.069152 3 O px @@ -1386,9 +1305,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.661772 3 O px 17 0.273349 1 Na d 1 7 -0.229702 1 Na px 67 0.128448 5 C px 49 0.099613 4 C px 28 -0.068349 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176200D+00 Symmetry=a1 - MO Center= 5.9D-17, -2.0D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 7.6D-17, -3.3D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.343621 4 C s 27 -1.299605 2 O pz @@ -1396,9 +1315,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.731995 1 Na s 9 -0.606068 1 Na pz 23 0.592776 2 O pz 37 0.592776 3 O pz 24 -0.536725 2 O s 38 -0.536725 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330825D+00 Symmetry=b2 - MO Center= -4.3D-17, 1.9D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= 7.3D-18, 3.2D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.511651 2 O pz 41 -1.511651 3 O pz @@ -1406,9 +1325,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.739960 1 Na d -1 23 -0.654443 2 O pz 37 0.654443 3 O pz 68 0.513438 5 C py 24 0.458824 2 O s 38 -0.458824 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378105D+00 Symmetry=b1 - MO Center= 3.3D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= -5.0D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606312 4 C d 1 73 -0.542063 5 C d 1 @@ -1416,9 +1335,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.220335 3 O d -2 17 0.155713 1 Na d 1 63 0.122062 5 C px 49 -0.105010 4 C px 67 -0.095394 5 C px 25 -0.090143 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.439397D+00 Symmetry=a2 - MO Center= 1.0D-16, -1.9D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 3.6D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595509 4 C d -2 28 -0.291138 2 O d -2 @@ -1426,9 +1345,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.250456 2 O d 1 45 -0.250456 3 O d 1 25 0.152624 2 O px 39 -0.152624 3 O px 14 0.100034 1 Na d -2 21 0.041412 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650414D+00 Symmetry=a2 - MO Center= 2.5D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.1D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.953644 5 C d -2 28 0.143082 2 O d -2 @@ -1436,9 +1355,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.100409 2 O d 1 45 0.100409 3 O d 1 21 -0.057782 2 O px 35 0.057782 3 O px 25 0.039108 2 O px 39 -0.039108 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.711381D+00 Symmetry=a1 - MO Center= 8.2D-17, -2.2D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 1.0D-16, -4.4D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.417543 2 O s 38 2.417543 3 O s @@ -1446,9 +1365,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.119478 3 O s 9 -0.977862 1 Na pz 6 -0.967427 1 Na s 26 0.848588 2 O py 40 -0.848588 3 O py 66 -0.711394 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.770332D+00 Symmetry=a1 - MO Center= -1.6D-17, 8.2D-14, 6.3D-01, r^2= 2.0D+00 + MO Center= -2.8D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.634884 4 C s 66 -1.186793 5 C s @@ -1456,9 +1375,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.850242 4 C pz 48 -0.633010 4 C s 20 0.462340 2 O s 34 0.462340 3 O s 27 -0.441066 2 O pz 41 -0.441066 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.827778D+00 Symmetry=b2 - MO Center= 2.3D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 4.9D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.637433 5 C py 30 0.559403 2 O d 0 @@ -1466,9 +1385,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.283662 2 O py 36 0.283662 3 O py 15 0.274277 1 Na d -1 8 0.264856 1 Na py 76 0.224707 6 H s 78 -0.224707 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.857750D+00 Symmetry=a2 - MO Center= 8.9D-16, 4.3D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.2D-16, 4.2D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.552631 2 O d 1 45 -0.552631 3 O d 1 @@ -1476,9 +1395,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.138726 1 Na d -2 25 0.092293 2 O px 39 -0.092293 3 O px 21 -0.056645 2 O px 35 0.056645 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.867552D+00 Symmetry=b1 - MO Center= -2.7D-17, -4.3D-12, 2.6D-01, r^2= 2.4D+00 + MO Center= 4.2D-18, -4.2D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.597723 2 O d 1 45 0.597723 3 O d 1 @@ -1486,9 +1405,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.241209 3 O d -2 17 0.223574 1 Na d 1 59 0.158302 4 C d 1 7 -0.151519 1 Na px 67 0.132285 5 C px 25 0.127171 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.893268D+00 Symmetry=b2 - MO Center= -9.0D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.2D-16, 3.8D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.176050 4 C py 24 3.123390 2 O s @@ -1496,9 +1415,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.124732 2 O s 34 1.124732 3 O s 26 0.723192 2 O py 40 0.723192 3 O py 76 -0.494885 6 H s 78 0.494885 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.931232D+00 Symmetry=a1 - MO Center= 1.1D-16, -8.7D-14, 3.8D-01, r^2= 2.3D+00 + MO Center= 8.4D-17, -3.6D-14, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.361372 4 C pz 52 -1.999219 4 C s @@ -1506,9 +1425,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.912586 5 C s 9 0.740329 1 Na pz 6 0.728182 1 Na s 26 0.588088 2 O py 40 -0.588088 3 O py 30 -0.495506 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.986747D+00 Symmetry=b2 - MO Center= 7.9D-19, -6.3D-14, 3.5D-01, r^2= 2.3D+00 + MO Center= 5.3D-17, -1.3D-13, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.521619 4 C py 24 1.618821 2 O s @@ -1516,9 +1435,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.646279 2 O pz 41 -0.646279 3 O pz 32 0.461892 2 O d 2 46 -0.461892 3 O d 2 71 0.425165 5 C d -1 57 -0.416811 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.039890D+00 Symmetry=a1 - MO Center= 1.0D-16, -1.5D-13, 1.2D+00, r^2= 2.3D+00 + MO Center= 9.6D-17, -1.4D-13, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.735969 5 C s 55 -1.163838 4 C pz @@ -1526,9 +1445,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.627061 3 O s 69 -0.526681 5 C pz 62 -0.443455 5 C s 75 -0.435824 6 H s 77 -0.435824 7 H s 60 -0.339870 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069866D+00 Symmetry=b1 - MO Center= 3.9D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 1.3D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671670 5 C d 1 53 -0.598392 4 C px @@ -1536,9 +1455,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.398391 2 O d -2 42 -0.398391 3 O d -2 25 0.312233 2 O px 39 0.312233 3 O px 67 0.274475 5 C px 49 -0.236908 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.108200D+00 Symmetry=b2 - MO Center= -5.0D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.0D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.131469 4 C py 24 1.598330 2 O s @@ -1546,9 +1465,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.761491 5 C d -1 75 -0.646781 6 H s 77 0.646781 7 H s 20 -0.513449 2 O s 34 0.513449 3 O s 27 0.463209 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.196022D+00 Symmetry=a1 - MO Center= 5.9D-17, -4.3D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 6.3D-17, -4.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.341043 4 C pz 69 0.748298 5 C pz @@ -1556,9 +1475,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.581419 5 C d 0 24 0.563573 2 O s 38 0.563573 3 O s 60 0.501302 4 C d 2 52 -0.405717 4 C s 48 0.391082 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453426D+00 Symmetry=a1 - MO Center= 2.8D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.9D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.014621 5 C s 52 -2.585428 4 C s @@ -1566,9 +1485,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.851224 5 C d 0 60 0.629276 4 C d 2 58 -0.528457 4 C d 0 48 0.470766 4 C s 51 -0.408633 4 C pz 65 -0.355794 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.490041D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889537 4 C d 1 28 -0.592561 2 O d -2 @@ -1576,18 +1495,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.293203 2 O px 39 -0.293203 3 O px 53 0.213477 4 C px 49 0.188621 4 C px 17 -0.075046 1 Na d 1 7 0.068651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.660715D+00 Symmetry=a2 - MO Center= 7.9D-17, -1.7D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 6.1D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035283 4 C d -2 28 0.548067 2 O d -2 42 0.548067 3 O d -2 31 -0.419150 2 O d 1 45 0.419150 3 O d 1 25 0.252026 2 O px 39 -0.252026 3 O px 70 -0.108612 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.804192D+00 Symmetry=b2 - MO Center= -1.6D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.3D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.288431 2 O s 38 -2.288431 3 O s @@ -1595,9 +1514,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.926143 3 O pz 50 0.858179 4 C py 20 -0.833027 2 O s 34 0.833027 3 O s 26 0.820639 2 O py 40 0.820639 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.941010D+00 Symmetry=a1 - MO Center= -1.9D-17, -3.9D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= 1.1D-18, -1.1D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.675810 4 C s 24 2.484989 2 O s @@ -1605,9 +1524,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.452230 2 O py 40 -1.452230 3 O py 48 -1.322304 4 C s 32 -0.718826 2 O d 2 46 -0.718826 3 O d 2 20 -0.710064 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.998011D+00 Symmetry=b2 - MO Center= 5.3D-17, 1.9D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= 5.2D-17, -5.6D-14, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.870173 2 O s 38 -1.870173 3 O s @@ -1615,9 +1534,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.123546 4 C py 26 0.917381 2 O py 40 0.917381 3 O py 32 -0.614463 2 O d 2 46 0.614463 3 O d 2 68 -0.585291 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103612D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 5.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.227449 4 C s 58 -0.978155 4 C d 0 @@ -1625,70 +1544,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.856987 3 O s 29 -0.751572 2 O d -1 43 0.751572 3 O d -1 27 -0.628283 2 O pz 41 -0.628283 3 O pz 48 0.620254 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843441D+01 Symmetry=a1 - MO Center= -9.2D-24, 5.2D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.2D-24, 1.1D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909487D+01 Symmetry=b2 - MO Center= 8.6D-18, 2.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= 3.3D-18, 1.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909480D+01 Symmetry=a1 - MO Center= -5.4D-21, -2.1D-10, -1.8D-02, r^2= 1.3D+00 + MO Center= -3.7D-21, -1.1D-10, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027976D+01 Symmetry=a1 - MO Center= 3.7D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.1D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036779 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018300D+01 Symmetry=a1 - MO Center= 4.6D-21, -4.2D-18, 2.0D+00, r^2= 2.8D-02 + MO Center= 5.5D-21, -5.9D-18, 2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995204 5 C s 62 0.033923 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175218D+00 Symmetry=a1 - MO Center= 1.8D-18, 4.5D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 7.8D-18, 5.0D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026495 1 Na s 1 -0.246097 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110569D+00 Symmetry=a1 - MO Center= -1.5D-16, -4.2D-16, -1.8D+00, r^2= 4.2D-01 + MO Center= -1.2D-17, -7.8D-16, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970156 1 Na pz 24 0.057895 2 O s 38 0.057895 3 O s 20 0.053129 2 O s 34 0.053129 3 O s 48 0.043872 4 C s 19 -0.026043 2 O s 33 -0.026043 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.107918D+00 Symmetry=b1 - MO Center= 1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -9.0D-17, 1.4D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995844 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.106943D+00 Symmetry=b2 - MO Center= 4.5D-17, 3.4D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -4.7D-17, 6.0D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993566 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.021737D+00 Symmetry=a1 - MO Center= -1.9D-17, -1.4D-15, 8.8D-02, r^2= 1.3D+00 + MO Center= -1.2D-16, 1.2D-14, 8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275318 2 O s 34 0.275318 3 O s @@ -1696,9 +1615,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.256302 4 C s 5 -0.220698 1 Na pz 47 -0.132884 4 C s 19 -0.127798 2 O s 33 -0.127798 3 O s 22 0.098200 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.317826D-01 Symmetry=b2 - MO Center= 6.8D-16, 2.0D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.8D-31, -1.2D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337476 2 O s 38 -0.337476 3 O s @@ -1706,9 +1625,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.256964 4 C py 19 -0.151391 2 O s 33 0.151391 3 O s 22 0.077054 2 O py 36 0.077054 3 O py 4 0.062849 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.856554D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= -2.0D-16, 1.5D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355826 5 C s 66 0.308380 5 C s @@ -1716,9 +1635,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.142750 4 C s 75 0.125583 6 H s 77 0.125583 7 H s 24 -0.120868 2 O s 38 -0.120868 3 O s 52 0.109809 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050691D-01 Symmetry=a1 - MO Center= -7.2D-17, 9.0D-16, 1.2D+00, r^2= 2.9D+00 + MO Center= 5.8D-18, 8.6D-17, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.286819 5 C pz 48 0.271553 4 C s @@ -1726,9 +1645,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.228912 3 O s 22 0.149072 2 O py 36 -0.149072 3 O py 20 -0.145777 2 O s 34 -0.145777 3 O s 75 -0.141928 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.415247D-01 Symmetry=b2 - MO Center= 4.9D-16, 2.0D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= -5.4D-16, 2.5D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.350247 5 C py 50 0.231015 4 C py @@ -1736,9 +1655,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.176825 2 O pz 37 0.176825 3 O pz 24 0.174682 2 O s 38 -0.174682 3 O s 68 0.146076 5 C py 22 -0.132993 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.336601D-01 Symmetry=a1 - MO Center= -4.7D-19, -1.9D-14, 6.0D-01, r^2= 2.5D+00 + MO Center= -2.4D-16, -2.0D-14, 6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.351044 4 C pz 22 -0.294412 2 O py @@ -1746,9 +1665,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.195726 2 O s 38 0.195726 3 O s 26 -0.172614 2 O py 40 0.172614 3 O py 69 -0.127104 5 C pz 20 0.106894 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.944728D-01 Symmetry=b1 - MO Center= -1.3D-16, 1.4D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= 9.0D-16, 5.8D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382527 4 C px 21 0.310316 2 O px @@ -1756,9 +1675,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194306 2 O px 39 0.194306 3 O px 63 0.089650 5 C px 67 0.049810 5 C px 3 -0.026087 1 Na px 7 0.026136 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868994D-01 Symmetry=b2 - MO Center= -2.3D-29, -9.9D-16, 9.2D-01, r^2= 3.2D+00 + MO Center= 1.2D-15, -1.9D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.286548 4 C py 64 -0.280081 5 C py @@ -1766,9 +1685,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.182515 2 O pz 37 0.182515 3 O pz 75 0.171430 6 H s 77 -0.171430 7 H s 76 0.169404 6 H s 78 -0.169404 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620390D-01 Symmetry=a1 - MO Center= -1.6D-16, -1.7D-15, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.9D-17, 5.5D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404975 2 O pz 37 0.404975 3 O pz @@ -1776,17 +1695,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.236324 5 C pz 66 -0.225816 5 C s 6 -0.190424 1 Na s 51 -0.148717 4 C pz 69 0.106009 5 C pz 76 0.097183 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.505046D-01 Symmetry=a2 - MO Center= -8.6D-16, -2.2D-15, -7.5D-03, r^2= 1.9D+00 + MO Center= 1.0D-14, -9.2D-15, -7.5D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451475 2 O px 35 -0.451475 3 O px 25 0.360934 2 O px 39 -0.360934 3 O px 56 -0.042204 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.446274D-01 Symmetry=b2 - MO Center= -5.6D-16, -8.6D-16, 8.3D-02, r^2= 2.1D+00 + MO Center= -1.1D-14, -1.3D-14, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335365 2 O pz 37 0.335365 3 O pz @@ -1794,9 +1713,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260423 2 O py 40 0.260423 3 O py 27 -0.227809 2 O pz 41 0.227809 3 O pz 54 0.149979 4 C py 64 -0.074778 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.213846D-02 Symmetry=b1 - MO Center= -3.3D-16, -4.2D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= -1.3D-15, 2.0D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.485785 5 C px 63 0.451046 5 C px @@ -1804,9 +1723,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.184365 2 O px 39 -0.184365 3 O px 49 0.164949 4 C px 53 0.103849 4 C px 7 -0.087250 1 Na px 59 -0.034827 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.855067D-03 Symmetry=a1 - MO Center= 1.1D-14, 1.2D-14, -2.2D+00, r^2= 9.1D+00 + MO Center= -5.2D-17, 1.2D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.166223 1 Na s 2 -0.195548 1 Na s @@ -1814,18 +1733,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.133458 3 O s 6 -0.120245 1 Na s 9 -0.112178 1 Na pz 23 0.067109 2 O pz 37 0.067109 3 O pz 20 -0.060093 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888258D-02 Symmetry=b1 - MO Center= -8.1D-15, 3.3D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.0D-14, 3.8D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.033184 1 Na px 49 -0.136903 4 C px 53 -0.133949 4 C px 67 0.058578 5 C px 3 -0.056386 1 Na px 7 -0.041449 1 Na px 63 0.025282 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.947303D-02 Symmetry=b2 - MO Center= -3.3D-16, -1.6D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= 3.8D-16, -2.8D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.095614 1 Na py 24 0.113580 2 O s @@ -1833,9 +1752,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053797 4 C py 26 -0.053483 2 O py 40 -0.053483 3 O py 22 -0.050238 2 O py 36 -0.050238 3 O py 20 0.049517 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.515311D-02 Symmetry=a1 - MO Center= -1.9D-15, 5.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -2.3D-15, 1.2D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232270 1 Na pz 10 0.484402 1 Na s @@ -1843,9 +1762,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.242141 5 C s 24 -0.174604 2 O s 38 -0.174604 3 O s 55 -0.143235 4 C pz 69 -0.092412 5 C pz 76 0.074546 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.028242D-01 Symmetry=b1 - MO Center= 7.5D-16, 6.2D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -1.4D-14, 8.1D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623748 4 C px 49 0.557547 4 C px @@ -1853,9 +1772,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.325393 3 O px 21 -0.275649 2 O px 35 -0.275649 3 O px 63 -0.271604 5 C px 11 0.223696 1 Na px 7 -0.138663 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.350124D-01 Symmetry=a1 - MO Center= -4.1D-15, 1.0D-14, -3.0D+00, r^2= 9.2D+00 + MO Center= -1.2D-14, 1.7D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.931977 1 Na s 10 -1.672998 1 Na s @@ -1863,9 +1782,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.138954 5 C s 55 -0.091230 4 C pz 5 0.089812 1 Na pz 52 0.077423 4 C s 23 0.074377 2 O pz 37 0.074377 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618649D-01 Symmetry=a1 - MO Center= -2.8D-16, -2.9D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= -4.4D-17, -2.4D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.678210 5 C s 76 -1.429252 6 H s @@ -1873,9 +1792,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.294234 1 Na s 65 0.263562 5 C pz 13 0.211955 1 Na pz 9 0.199357 1 Na pz 62 0.173063 5 C s 55 0.170367 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.710140D-01 Symmetry=b2 - MO Center= 8.3D-17, 2.1D-14, 8.3D-01, r^2= 9.5D+00 + MO Center= -9.5D-17, 7.4D-15, 8.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.256935 6 H s 78 -1.256935 7 H s @@ -1883,9 +1802,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.493939 1 Na py 64 0.323454 5 C py 54 -0.175957 4 C py 4 -0.137939 1 Na py 50 0.112922 4 C py 24 0.081204 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792804D-01 Symmetry=b1 - MO Center= 2.8D-15, 2.2D-15, -1.9D+00, r^2= 7.7D+00 + MO Center= 1.4D-14, -4.4D-17, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.388633 1 Na px 11 -0.857645 1 Na px @@ -1893,9 +1812,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105061 3 O px 21 -0.096757 2 O px 35 -0.096757 3 O px 63 0.045225 5 C px 53 0.039818 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.052039D-01 Symmetry=b2 - MO Center= 6.0D-16, 5.6D-15, -3.3D-01, r^2= 1.1D+01 + MO Center= -4.3D-16, 1.3D-14, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.158555 1 Na py 76 -1.077932 6 H s @@ -1903,9 +1822,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.684915 1 Na py 64 -0.283559 5 C py 24 0.175483 2 O s 38 -0.175483 3 O s 4 -0.169051 1 Na py 54 0.159189 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.397197D-01 Symmetry=a1 - MO Center= -6.4D-16, -5.5D-15, -8.4D-01, r^2= 8.3D+00 + MO Center= -2.1D-15, -1.9D-14, -8.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.568226 1 Na pz 66 -1.371751 5 C s @@ -1913,9 +1832,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.888651 4 C pz 69 0.806615 5 C pz 13 -0.773260 1 Na pz 10 -0.638856 1 Na s 24 -0.391959 2 O s 38 -0.391959 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887773D-01 Symmetry=a1 - MO Center= 3.3D-16, 1.7D-15, 1.0D+00, r^2= 5.1D+00 + MO Center= 3.0D-15, 2.7D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.012841 4 C s 69 1.939389 5 C pz @@ -1923,9 +1842,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.654268 1 Na pz 6 -0.430750 1 Na s 27 -0.360234 2 O pz 41 -0.360234 3 O pz 76 -0.291251 6 H s 78 -0.291251 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.705229D-01 Symmetry=a1 - MO Center= 1.5D-18, 3.2D-16, 2.4D-03, r^2= 3.6D+00 + MO Center= 1.9D-15, -8.8D-14, 2.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.946624 4 C pz 52 -1.342622 4 C s @@ -1933,9 +1852,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.986001 2 O s 38 0.986001 3 O s 26 0.758287 2 O py 40 -0.758287 3 O py 51 0.445264 4 C pz 9 0.368390 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.864319D-01 Symmetry=b2 - MO Center= -6.8D-17, -9.4D-15, 6.7D-01, r^2= 4.5D+00 + MO Center= -1.3D-17, 9.9D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.636490 4 C py 24 1.586583 2 O s @@ -1943,17 +1862,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.800342 6 H s 78 0.800342 7 H s 26 0.508015 2 O py 40 0.508015 3 O py 27 0.469466 2 O pz 41 -0.469466 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.162785D-01 Symmetry=a2 - MO Center= -3.3D-16, -8.8D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 1.6D-15, 1.0D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001645 1 Na d -2 21 0.103531 2 O px 35 -0.103531 3 O px 25 0.040296 2 O px 39 -0.040296 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.238380D-01 Symmetry=a1 - MO Center= -3.8D-14, -1.2D-14, -1.5D+00, r^2= 4.0D+00 + MO Center= 1.1D-15, -1.2D-14, -1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933077 1 Na d 2 55 0.744618 4 C pz @@ -1961,9 +1880,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.322113 2 O s 38 0.322113 3 O s 16 0.269402 1 Na d 0 51 0.239116 4 C pz 26 0.220710 2 O py 40 -0.220710 3 O py - + Vector 38 Occ=0.000000D+00 E= 4.240077D-01 Symmetry=b1 - MO Center= 3.9D-14, 4.2D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 1.3D-15, 3.8D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974038 1 Na d 1 53 -0.239007 4 C px @@ -1971,9 +1890,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140153 3 O px 25 0.124447 2 O px 39 0.124447 3 O px 67 0.045907 5 C px 31 -0.028097 2 O d 1 45 -0.028097 3 O d 1 - + Vector 39 Occ=0.000000D+00 E= 5.575157D-01 Symmetry=b2 - MO Center= -2.7D-17, -3.4D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -7.2D-17, -3.9D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.258350 1 Na d -1 54 -0.912295 4 C py @@ -1981,9 +1900,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.457072 3 O pz 23 -0.243600 2 O pz 37 0.243600 3 O pz 76 0.216467 6 H s 78 -0.216467 7 H s 68 0.177420 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.800700D-01 Symmetry=a1 - MO Center= -5.6D-17, 5.8D-14, -4.2D-01, r^2= 6.1D+00 + MO Center= -3.5D-16, 5.7D-14, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.215911 1 Na pz 69 1.164238 5 C pz @@ -1991,9 +1910,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.939860 4 C pz 66 -0.491037 5 C s 52 0.455339 4 C s 48 -0.434371 4 C s 65 -0.424322 5 C pz 18 -0.386201 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.913884D-01 Symmetry=b1 - MO Center= -3.2D-16, -3.0D-16, 1.5D+00, r^2= 2.7D+00 + MO Center= 1.1D-15, -3.4D-16, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.902115 5 C px 67 -0.720134 5 C px @@ -2001,9 +1920,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.203948 1 Na d 1 11 0.146272 1 Na px 21 0.059060 2 O px 35 0.059060 3 O px 25 0.054946 2 O px 39 0.054946 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.994012D-01 Symmetry=a1 - MO Center= 3.5D-17, 8.0D-15, 1.1D+00, r^2= 3.8D+00 + MO Center= -3.8D-15, 8.6D-15, 1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.117705 5 C pz 65 -0.763996 5 C pz @@ -2011,9 +1930,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 -0.502261 1 Na d 0 9 -0.357962 1 Na pz 55 0.344963 4 C pz 6 -0.265033 1 Na s 75 -0.241103 6 H s 77 -0.241103 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.392067D-01 Symmetry=b2 - MO Center= -1.7D-16, 9.4D-15, 6.0D-01, r^2= 1.8D+00 + MO Center= -7.2D-17, 7.5D-15, 6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.316708 4 C py 50 -1.044709 4 C py @@ -2021,9 +1940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.248020 2 O py 36 -0.248020 3 O py 68 0.188393 5 C py 76 0.186410 6 H s 78 -0.186410 7 H s 57 -0.128601 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.815550D-01 Symmetry=b1 - MO Center= -1.7D-16, -7.9D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= -1.8D-16, -2.5D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.570850 4 C px 67 -1.111497 5 C px @@ -2031,9 +1950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.358682 1 Na d 1 7 -0.209536 1 Na px 25 -0.196537 2 O px 39 -0.196537 3 O px 59 -0.049646 4 C d 1 28 -0.045159 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.026928D-01 Symmetry=a1 - MO Center= 5.5D-17, -2.3D-14, 1.3D+00, r^2= 3.4D+00 + MO Center= 3.6D-16, -2.2D-14, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497673 4 C s 48 -0.980295 4 C s @@ -2041,9 +1960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.445237 6 H s 77 -0.445237 7 H s 16 -0.354661 1 Na d 0 65 0.280610 5 C pz 9 -0.261773 1 Na pz 10 -0.249644 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.427148D-01 Symmetry=b2 - MO Center= -3.5D-17, 5.6D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= -4.4D-17, 3.2D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.582154 5 C py 54 -2.452390 4 C py @@ -2051,9 +1970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.170902 5 C py 24 -1.058419 2 O s 38 1.058419 3 O s 27 -0.392972 2 O pz 41 0.392972 3 O pz 26 -0.305445 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.160190D-01 Symmetry=a1 - MO Center= 4.3D-17, -9.6D-14, 1.5D-02, r^2= 4.8D+00 + MO Center= 1.8D-17, -6.3D-14, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.264107 4 C pz 52 -2.633372 4 C s @@ -2061,9 +1980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.668667 1 Na s 48 1.090900 4 C s 16 1.053228 1 Na d 0 24 0.930858 2 O s 38 0.930858 3 O s 51 -0.518033 4 C pz - + Vector 48 Occ=0.000000D+00 E= 9.268265D-01 Symmetry=a1 - MO Center= 7.2D-18, -1.3D-13, 1.5D+00, r^2= 4.0D+00 + MO Center= -2.7D-16, -1.1D-13, 1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.720224 4 C pz 52 2.062700 4 C s @@ -2071,9 +1990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.985933 6 H s 78 -0.985933 7 H s 6 0.743732 1 Na s 9 0.682153 1 Na pz 75 0.591142 6 H s 77 0.591142 7 H s - + Vector 49 Occ=0.000000D+00 E= 9.512803D-01 Symmetry=b2 - MO Center= 8.2D-16, 5.8D-13, 6.0D-01, r^2= 4.9D+00 + MO Center= 1.8D-15, 5.3D-13, 6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.855461 4 C py 26 0.953795 2 O py @@ -2081,9 +2000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.805664 2 O s 38 -0.805664 3 O s 27 0.510749 2 O pz 41 -0.510749 3 O pz 75 -0.512080 6 H s 77 0.512080 7 H s - + Vector 50 Occ=0.000000D+00 E= 9.707178D-01 Symmetry=a1 - MO Center= -2.8D-17, -3.0D-13, 4.1D-01, r^2= 4.5D+00 + MO Center= 5.2D-15, -3.4D-13, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.351858 4 C s 55 -1.917486 4 C pz @@ -2091,9 +2010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.241939 3 O py 62 1.048735 5 C s 24 -1.019053 2 O s 38 -1.019053 3 O s 9 -0.854741 1 Na pz 6 -0.641289 1 Na s - + Vector 51 Occ=0.000000D+00 E= 9.938449D-01 Symmetry=a2 - MO Center= -5.7D-16, -1.1D-15, -2.3D-02, r^2= 2.7D+00 + MO Center= -9.3D-16, -1.7D-14, -2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808435 2 O px 39 -0.808435 3 O px @@ -2101,9 +2020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.239367 1 Na d -2 70 -0.047477 5 C d -2 28 -0.031149 2 O d -2 42 -0.031149 3 O d -2 31 -0.026794 2 O d 1 45 0.026794 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.086976D+00 Symmetry=b2 - MO Center= 1.7D-17, 1.3D-13, 9.4D-01, r^2= 3.7D+00 + MO Center= -3.7D-16, -3.7D-15, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.503060 4 C py 68 -1.833715 5 C py @@ -2111,9 +2030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.633738 6 H s 77 0.633738 7 H s 26 -0.423501 2 O py 40 -0.423501 3 O py 27 0.417126 2 O pz 41 -0.417126 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.094388D+00 Symmetry=a1 - MO Center= -5.3D-17, -1.8D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= 2.2D-15, -2.3D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.271840 5 C s 55 -4.449829 4 C pz @@ -2121,9 +2040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.579809 5 C s 48 0.988751 4 C s 6 -0.900504 1 Na s 9 -0.891815 1 Na pz 26 -0.743999 2 O py 40 0.743999 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120015D+00 Symmetry=b1 - MO Center= -2.3D-17, 1.4D-15, -4.0D-02, r^2= 3.0D+00 + MO Center= -3.5D-15, 1.9D-14, -4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068503 2 O px 39 1.068503 3 O px @@ -2131,9 +2050,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664314 3 O px 17 0.269003 1 Na d 1 7 -0.227638 1 Na px 67 0.125701 5 C px 49 0.100474 4 C px 28 -0.070369 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.180136D+00 Symmetry=a1 - MO Center= 4.1D-17, -4.7D-15, 1.1D-01, r^2= 3.6D+00 + MO Center= -3.1D-16, -3.8D-15, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.339375 4 C s 27 -1.302597 2 O pz @@ -2141,9 +2060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.734460 1 Na s 9 -0.609297 1 Na pz 23 0.593770 2 O pz 37 0.593770 3 O pz 24 -0.529812 2 O s 38 -0.529812 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333043D+00 Symmetry=b2 - MO Center= -3.5D-17, -6.8D-15, -1.3D-01, r^2= 3.9D+00 + MO Center= -8.9D-17, -4.8D-15, -1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.508926 2 O pz 41 -1.508926 3 O pz @@ -2151,9 +2070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.737933 1 Na d -1 23 -0.654278 2 O pz 37 0.654278 3 O pz 68 0.534488 5 C py 24 0.455471 2 O s 38 -0.455471 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401638D+00 Symmetry=b1 - MO Center= -7.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= 2.8D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627080 4 C d 1 73 -0.506218 5 C d 1 @@ -2161,9 +2080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.230217 3 O d -2 17 0.160236 1 Na d 1 63 0.130024 5 C px 49 -0.106629 4 C px 7 -0.085801 1 Na px 67 -0.077913 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.444409D+00 Symmetry=a2 - MO Center= -3.3D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= 5.4D-17, -4.8D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605600 4 C d -2 28 -0.297094 2 O d -2 @@ -2171,9 +2090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.255394 3 O d 1 70 0.216840 5 C d -2 25 0.149375 2 O px 39 -0.149375 3 O px 14 0.099792 1 Na d -2 21 0.047721 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.708748D+00 Symmetry=a2 - MO Center= 6.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 1.2D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969202 5 C d -2 28 0.130895 2 O d -2 @@ -2181,9 +2100,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.080539 3 O d 1 56 -0.071138 4 C d -2 21 -0.052243 2 O px 35 0.052243 3 O px 25 0.046608 2 O px 39 -0.046608 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.719702D+00 Symmetry=a1 - MO Center= 5.2D-17, -3.8D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 1.0D-16, -4.4D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.535305 2 O s 38 2.535305 3 O s @@ -2191,9 +2110,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.170716 3 O s 9 -0.955592 1 Na pz 6 -0.948365 1 Na s 26 0.894335 2 O py 40 -0.894335 3 O py 52 -0.723318 4 C s - + Vector 61 Occ=0.000000D+00 E= 1.781199D+00 Symmetry=a1 - MO Center= 1.2D-17, 1.0D-13, 6.3D-01, r^2= 2.0D+00 + MO Center= 8.3D-18, 1.0D-13, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.601488 4 C s 66 -1.410789 5 C s @@ -2201,9 +2120,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 -0.645842 2 O s 38 -0.645842 3 O s 27 -0.482649 2 O pz 41 -0.482649 3 O pz 58 0.446127 4 C d 0 69 0.380715 5 C pz - + Vector 62 Occ=0.000000D+00 E= 1.829346D+00 Symmetry=b2 - MO Center= 4.3D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 6.9D-17, 2.3D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.619291 5 C py 30 0.557673 2 O d 0 @@ -2211,7 +2130,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.286348 2 O py 36 0.286348 3 O py 15 0.272933 1 Na d -1 8 0.263088 1 Na py 76 0.219620 6 H s 78 -0.219620 7 H s - + Vector 63 Occ=0.000000D+00 E= 1.862721D+00 Symmetry=a2 MO Center= 1.0D-15, 2.2D-12, -6.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2221,9 +2140,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.138403 1 Na d -2 25 0.091943 2 O px 39 -0.091943 3 O px 21 -0.056501 2 O px 35 0.056501 3 O px 70 -0.032703 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.881209D+00 Symmetry=b1 - MO Center= -4.8D-17, -2.2D-12, 2.1D-01, r^2= 2.4D+00 + MO Center= -6.6D-19, -2.2D-12, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.622798 2 O d 1 45 0.622798 3 O d 1 @@ -2231,9 +2150,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.215656 2 O d -2 42 -0.215656 3 O d -2 7 -0.151475 1 Na px 59 0.116185 4 C d 1 67 0.114196 5 C px 25 0.108221 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895258D+00 Symmetry=b2 - MO Center= -9.5D-16, 3.9D-14, 2.1D-02, r^2= 2.5D+00 + MO Center= -9.3D-16, 7.9D-14, 2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.173007 4 C py 24 3.119402 2 O s @@ -2241,9 +2160,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.124479 2 O s 34 1.124479 3 O s 26 0.722170 2 O py 40 0.722170 3 O py 76 -0.496521 6 H s 78 0.496521 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.936670D+00 Symmetry=a1 - MO Center= 9.5D-17, -5.4D-14, 3.5D-01, r^2= 2.3D+00 + MO Center= 9.4D-17, -8.8D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.306048 4 C pz 52 -2.035655 4 C s @@ -2251,9 +2170,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.828091 5 C s 9 0.748830 1 Na pz 6 0.736189 1 Na s 26 0.577919 2 O py 40 -0.577919 3 O py 30 -0.506679 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.991521D+00 Symmetry=b2 - MO Center= 2.5D-17, -1.5D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 2.3D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.537336 4 C py 24 1.630870 2 O s @@ -2261,9 +2180,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.651319 2 O pz 41 -0.651319 3 O pz 32 0.464504 2 O d 2 46 -0.464504 3 O d 2 76 -0.416122 6 H s 78 0.416122 7 H s - + Vector 68 Occ=0.000000D+00 E= 2.080795D+00 Symmetry=a1 - MO Center= 6.5D-17, -8.3D-14, 1.1D+00, r^2= 2.1D+00 + MO Center= 1.1D-16, -9.2D-14, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.537626 5 C s 55 -1.093976 4 C pz @@ -2271,9 +2190,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.615455 3 O s 62 -0.458284 5 C s 69 -0.453184 5 C pz 60 -0.445070 4 C d 2 75 -0.373888 6 H s 77 -0.373888 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094850D+00 Symmetry=b1 - MO Center= 4.4D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 + MO Center= 3.6D-17, -2.2D-14, 8.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.699520 5 C d 1 53 -0.607912 4 C px @@ -2281,9 +2200,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.381188 2 O d 1 45 -0.381188 3 O d 1 25 0.326053 2 O px 39 0.326053 3 O px 67 0.278354 5 C px 49 -0.242500 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.114671D+00 Symmetry=b2 - MO Center= -2.9D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -6.9D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.113863 4 C py 24 1.587238 2 O s @@ -2291,9 +2210,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.763354 5 C d -1 75 -0.645164 6 H s 77 0.645164 7 H s 20 -0.514456 2 O s 34 0.514456 3 O s 27 0.459666 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.204870D+00 Symmetry=a1 - MO Center= 6.9D-17, -4.0D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 7.7D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.260152 4 C pz 69 0.735425 5 C pz @@ -2301,9 +2220,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.567859 5 C d 0 24 0.512323 2 O s 38 0.512323 3 O s 60 0.441692 4 C d 2 75 -0.380002 6 H s 77 -0.380002 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472729D+00 Symmetry=a1 - MO Center= 3.8D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.7D-16, -5.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087219 5 C s 52 -2.548344 4 C s @@ -2311,9 +2230,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.862715 5 C d 0 60 0.611977 4 C d 2 58 -0.505387 4 C d 0 48 0.447120 4 C s 51 -0.401441 4 C pz 24 -0.349049 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.501382D+00 Symmetry=b1 - MO Center= -2.9D-16, -3.6D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.5D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889728 4 C d 1 28 -0.579720 2 O d -2 @@ -2321,18 +2240,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.282882 2 O px 39 -0.282882 3 O px 53 0.194984 4 C px 49 0.180320 4 C px 17 -0.074499 1 Na d 1 7 0.068324 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662972D+00 Symmetry=a2 - MO Center= 5.7D-17, -3.8D-16, 3.1D-01, r^2= 1.6D+00 + MO Center= 9.1D-17, -1.5D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.033262 4 C d -2 28 0.548830 2 O d -2 42 0.548830 3 O d -2 31 -0.419542 2 O d 1 45 0.419542 3 O d 1 25 0.251429 2 O px 39 -0.251429 3 O px 70 -0.113969 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.807032D+00 Symmetry=b2 - MO Center= -1.5D-17, 9.0D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -3.8D-16, 8.0D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.291510 2 O s 38 -2.291510 3 O s @@ -2340,9 +2259,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.926105 3 O pz 50 0.861216 4 C py 20 -0.833994 2 O s 34 0.833994 3 O s 26 0.822658 2 O py 40 0.822658 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942875D+00 Symmetry=a1 - MO Center= -1.5D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -3.3D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.671500 4 C s 24 2.484404 2 O s @@ -2350,9 +2269,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.451701 2 O py 40 -1.451701 3 O py 48 -1.325012 4 C s 32 -0.719555 2 O d 2 46 -0.719555 3 O d 2 20 -0.710541 2 O s - + Vector 77 Occ=0.000000D+00 E= 2.999747D+00 Symmetry=b2 - MO Center= 5.4D-17, 2.9D-13, 4.7D-01, r^2= 2.1D+00 + MO Center= -1.2D-15, 3.0D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.863987 2 O s 38 -1.863987 3 O s @@ -2360,9 +2279,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.120213 4 C py 26 0.915029 2 O py 40 0.915029 3 O py 32 -0.613970 2 O d 2 46 0.613970 3 O d 2 68 -0.585721 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104896D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 3.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.211318 4 C s 58 -0.980280 4 C d 0 @@ -2370,7 +2289,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.852689 3 O s 29 -0.750172 2 O d -1 43 0.750172 3 O d -1 27 -0.626968 2 O pz 41 -0.626968 3 O pz 48 0.617442 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -2419,7 +2338,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -2427,44 +2346,32 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 684.043116106410 0.000000000000 0.000000000000 - 0.000000000000 531.780189603025 0.000000000000 + 684.043116106409 0.000000000000 0.000000000000 + 0.000000000000 531.780189603024 0.000000000000 0.000000000000 0.000000000000 152.262926503384 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.250153 -2.769770 0.519617 0.000000 - + 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.250153 -2.769770 0.519617 -0.000000 + 2 2 0 0 -20.396180 -11.222899 -9.173281 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.429613 -53.443343 -52.265244 79.278974 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 2 0 0 2 -6.118504 -151.993672 -138.641259 284.516427 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -2482,7 +2389,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2491,7 +2398,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2506,7 +2413,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2521,7 +2428,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2530,12 +2437,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -2554,19 +2461,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.000245 6 h 0.000000 -1.774524 4.898210 0.000000 -0.000098 -0.001264 7 h 0.000000 1.774524 4.898210 0.000000 0.000098 -0.001264 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.65 | + | CPU | 0.01 | 0.56 | ---------------------------------------- - | WALL | 0.02 | 1.65 | + | WALL | 0.01 | 0.56 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 5.8 +@ 0 -390.21203964 0.0D+00 0.00494 0.00151 0.00000 0.00000 2.5 @@ -2575,7 +2482,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.18000 -0.00448 @@ -2610,27 +2517,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2645,18 +2552,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -2666,7 +2573,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -2690,7 +2597,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.626 angstrom**2 - molecular volume = 63.324 angstrom**3 + molecular volume = 83.683 angstrom**3 G(cav/disp) = 1.393 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -2711,7 +2618,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2729,7 +2636,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2738,7 +2645,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2753,7 +2660,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2768,7 +2675,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2782,16 +2689,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2799,17 +2706,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -2817,224 +2724,142 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1673111456 -5.62D+02 1.73D-03 2.64D-03 6.5 + d= 0,ls=0.0,diis 1 -390.1673111458 -5.62D+02 1.73D-03 2.64D-03 2.7 1.72D-03 2.57D-03 - d= 0,ls=0.0,diis 2 -390.1699868023 -2.68D-03 4.32D-04 1.03D-03 6.7 + d= 0,ls=0.0,diis 2 -390.1699868025 -2.68D-03 4.32D-04 1.03D-03 2.8 4.18D-04 9.91D-04 - d= 0,ls=0.0,diis 3 -390.1703408951 -3.54D-04 1.36D-04 2.35D-04 6.9 + d= 0,ls=0.0,diis 3 -390.1703408953 -3.54D-04 1.36D-04 2.35D-04 2.9 1.30D-04 2.28D-04 - d= 0,ls=0.0,diis 4 -390.1704145499 -7.37D-05 4.53D-05 4.43D-05 7.1 + d= 0,ls=0.0,diis 4 -390.1704145501 -7.37D-05 4.53D-05 4.43D-05 3.0 4.58D-05 4.50D-05 - d= 0,ls=0.0,diis 5 -390.1704310585 -1.65D-05 1.31D-05 1.79D-06 7.3 + d= 0,ls=0.0,diis 5 -390.1704310588 -1.65D-05 1.31D-05 1.79D-06 3.0 1.14D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1704319110 -8.52D-07 1.89D-06 1.07D-08 7.5 + d= 0,ls=0.0,diis 6 -390.1704319113 -8.52D-07 1.89D-06 1.07D-08 3.1 2.15D-06 1.72D-08 - Alternative 1 - -atmefc- energy = 0.299809313304 - -elcefc- energy = -0.376889669989 - -efcefc- energy = 0.038540178342 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.038540178342 - -allefc- energy = -0.077080356684 -0.077080356684 - -ecos - energy = 0.338349491647 - Alternative 2 - -atmefc- energy = 0.299809313304 - -elcefc- energy = -0.376889669989 - -allefc- energy = -0.077080356684 - -solnrg- energy = -0.038540178342 - -ecos - energy = 0.338349491647 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2089721033 -3.85D-02 1.54D-03 2.41D-03 7.8 + d= 0,ls=0.0,diis 1 -390.2089721035 -3.85D-02 1.54D-03 2.41D-03 3.2 1.54D-03 2.36D-03 - Alternative 1 - -atmefc- energy = 0.320395616887 - -elcefc- energy = -0.410679477663 - -efcefc- energy = 0.045141930388 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045141930388 - -allefc- energy = -0.090283860776 -0.090283860776 - -ecos - energy = 0.365537547275 - Alternative 2 - -atmefc- energy = 0.320395616887 - -elcefc- energy = -0.410679477663 - -allefc- energy = -0.090283860776 - -solnrg- energy = -0.045141930388 - -ecos - energy = 0.365537547275 - d= 0,ls=0.0,diis 2 -390.2119795315 -3.01D-03 3.57D-04 7.64D-04 8.0 + d= 0,ls=0.0,diis 2 -390.2119795317 -3.01D-03 3.57D-04 7.64D-04 3.3 3.41D-04 7.39D-04 - Alternative 1 - -atmefc- energy = 0.310352325942 - -elcefc- energy = -0.399632959243 - -efcefc- energy = 0.044640316651 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044640316651 - -allefc- energy = -0.089280633301 -0.089280633301 - -ecos - energy = 0.354992642592 - Alternative 2 - -atmefc- energy = 0.310352325942 - -elcefc- energy = -0.399632959243 - -allefc- energy = -0.089280633301 - -solnrg- energy = -0.044640316651 - -ecos - energy = 0.354992642592 - d= 0,ls=0.0,diis 3 -390.2121711181 -1.92D-04 1.40D-04 3.26D-04 8.3 + d= 0,ls=0.0,diis 3 -390.2121711183 -1.92D-04 1.40D-04 3.26D-04 3.4 1.36D-04 3.20D-04 - Alternative 1 - -atmefc- energy = 0.312355083760 - -elcefc- energy = -0.402224186688 - -efcefc- energy = 0.044934551464 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.044934551464 - -allefc- energy = -0.089869102928 -0.089869102928 - -ecos - energy = 0.357289635224 - Alternative 2 - -atmefc- energy = 0.312355083760 - -elcefc- energy = -0.402224186688 - -allefc- energy = -0.089869102928 - -solnrg- energy = -0.044934551464 - -ecos - energy = 0.357289635224 - d= 0,ls=0.0,diis 4 -390.2122801021 -1.09D-04 4.26D-05 3.61D-05 8.6 + d= 0,ls=0.0,diis 4 -390.2122801023 -1.09D-04 4.26D-05 3.61D-05 3.5 4.23D-05 3.57D-05 - Alternative 1 - -atmefc- energy = 0.312851101850 - -elcefc- energy = -0.402849132749 - -efcefc- energy = 0.044999015449 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.044999015449 - -allefc- energy = -0.089998030899 -0.089998030899 - -ecos - energy = 0.357850117300 - Alternative 2 - -atmefc- energy = 0.312851101850 - -elcefc- energy = -0.402849132749 - -allefc- energy = -0.089998030899 - -solnrg- energy = -0.044999015449 - -ecos - energy = 0.357850117300 - d= 0,ls=0.0,diis 5 -390.2122945636 -1.45D-05 9.87D-06 1.06D-06 8.8 + d= 0,ls=0.0,diis 5 -390.2122945638 -1.45D-05 9.87D-06 1.06D-06 3.6 8.59D-06 8.70D-07 - Alternative 1 - -atmefc- energy = 0.312432463910 - -elcefc- energy = -0.402450412254 - -efcefc- energy = 0.045008974172 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.045008974172 - -allefc- energy = -0.090017948344 -0.090017948344 - -ecos - energy = 0.357441438082 - Alternative 2 - -atmefc- energy = 0.312432463910 - -elcefc- energy = -0.402450412254 - -allefc- energy = -0.090017948344 - -solnrg- energy = -0.045008974172 - -ecos - energy = 0.357441438082 - d= 0,ls=0.0,diis 6 -390.2122950592 -4.96D-07 1.34D-06 1.48D-08 9.1 + d= 0,ls=0.0,diis 6 -390.2122950594 -4.96D-07 1.34D-06 1.48D-08 3.7 1.57D-06 1.64D-08 - Total DFT energy = -390.212295059170 - One electron energy = -883.704417191352 - Coulomb energy = 364.323903983589 - Exchange-Corr. energy = -43.351941205990 - Nuclear repulsion energy = 172.162717916501 + Total DFT energy = -390.212295059372 + One electron energy = -883.704417190973 + Coulomb energy = 364.323903983232 + Exchange-Corr. energy = -43.351941205975 + Nuclear repulsion energy = 172.162717916339 - COSMO energy = 0.357441438082 + COSMO energy = 0.357441438005 Numeric. integr. density = 40.999997348428 - Total iterative time = 3.2s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.170431911040 - sol phase energy = -390.212295059170 - (electrostatic) solvation energy = 0.041863148130 ( 26.27 kcal/mol) - + gas phase energy = -390.170431911253 + sol phase energy = -390.212295059372 + (electrostatic) solvation energy = 0.041863148119 ( 26.27 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.7D-24, 5.3D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.8D-24, 2.7D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909654D+01 Symmetry=b2 - MO Center= 1.5D-17, 2.4D-10, -1.9D-02, r^2= 1.3D+00 + MO Center= -2.0D-17, -2.7D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909647D+01 Symmetry=a1 - MO Center= 3.4D-21, -2.4D-10, -1.9D-02, r^2= 1.3D+00 + MO Center= -1.2D-29, 2.7D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027838D+01 Symmetry=a1 - MO Center= -1.2D-21, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 3.1D-20, -1.0D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995145 4 C s 48 0.036700 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019571D+01 Symmetry=a1 - MO Center= 4.2D-21, 2.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.3D-21, -3.8D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035534 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175648D+00 Symmetry=a1 - MO Center= 7.9D-18, -9.1D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -8.8D-18, -6.8D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026520 1 Na s 1 -0.246100 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110977D+00 Symmetry=a1 - MO Center= -8.3D-17, 1.6D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= 3.3D-16, 1.2D-15, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.968859 1 Na pz 24 0.059887 2 O s @@ -3042,21 +2867,21 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 0.055297 3 O s 48 0.045044 4 C s 19 -0.026980 2 O s 33 -0.026980 3 O s 47 -0.025080 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.108392D+00 Symmetry=b1 - MO Center= 1.4D-16, 1.2D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= -2.4D-16, -2.6D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995860 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107382D+00 Symmetry=b2 - MO Center= -9.9D-17, -7.2D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 7.4D-18, -6.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993596 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026447D+00 Symmetry=a1 - MO Center= 5.4D-17, 1.2D-14, 8.4D-02, r^2= 1.3D+00 + MO Center= -7.9D-17, 7.7D-15, 8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276705 2 O s 34 0.276705 3 O s @@ -3064,9 +2889,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.253455 4 C s 5 -0.226362 1 Na pz 47 -0.131975 4 C s 19 -0.128050 2 O s 33 -0.128050 3 O s 22 0.097701 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.369419D-01 Symmetry=b2 - MO Center= 1.2D-31, -1.3D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.1D-31, -8.5D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338111 2 O s 38 -0.338111 3 O s @@ -3074,9 +2899,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.255338 4 C py 19 -0.151828 2 O s 33 0.151828 3 O s 22 0.076711 2 O py 36 0.076711 3 O py 4 0.062811 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.172222D-01 Symmetry=a1 - MO Center= 1.7D-16, 1.1D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= -2.0D-16, 7.3D-17, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376667 5 C s 66 0.373422 5 C s @@ -3084,9 +2909,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.122598 4 C s 75 0.120115 6 H s 77 0.120115 7 H s 24 -0.115014 2 O s 38 -0.115014 3 O s 20 -0.096089 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.130137D-01 Symmetry=a1 - MO Center= -1.3D-18, -1.8D-17, 1.2D+00, r^2= 2.7D+00 + MO Center= -8.1D-17, -2.7D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.308188 5 C pz 48 -0.270914 4 C s @@ -3094,9 +2919,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.222964 3 O s 20 0.144379 2 O s 34 0.144379 3 O s 22 -0.137236 2 O py 36 0.137236 3 O py 66 0.137043 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.473919D-01 Symmetry=b2 - MO Center= -6.2D-16, 8.5D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= -9.6D-17, 2.5D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374155 5 C py 50 0.217447 4 C py @@ -3104,9 +2929,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.170688 5 C py 23 -0.167753 2 O pz 37 0.167753 3 O pz 24 0.163341 2 O s 38 -0.163341 3 O s 22 -0.122813 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.378969D-01 Symmetry=a1 - MO Center= 5.9D-16, -5.8D-15, 5.3D-01, r^2= 2.4D+00 + MO Center= 4.7D-16, -2.0D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.343682 4 C pz 22 -0.301486 2 O py @@ -3114,18 +2939,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.202684 2 O s 38 0.202684 3 O s 26 -0.175530 2 O py 40 0.175530 3 O py 69 -0.126951 5 C pz 20 0.112336 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.090600D-01 Symmetry=b1 - MO Center= -7.9D-16, -2.6D-17, 4.0D-01, r^2= 1.7D+00 + MO Center= -5.4D-16, 2.3D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365908 4 C px 21 0.303847 2 O px 35 0.303847 3 O px 25 0.187323 2 O px 39 0.187323 3 O px 53 0.186216 4 C px 63 0.170771 5 C px 67 0.103372 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.906787D-01 Symmetry=b2 - MO Center= 1.4D-30, -3.3D-15, 8.1D-01, r^2= 3.1D+00 + MO Center= -8.3D-31, 1.0D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296273 4 C py 64 -0.273169 5 C py @@ -3133,9 +2958,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.192432 2 O pz 37 0.192432 3 O pz 75 0.156967 6 H s 77 -0.156967 7 H s 26 -0.151176 2 O py 40 -0.151176 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.675185D-01 Symmetry=a1 - MO Center= -5.1D-17, 2.0D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.9D-17, 6.6D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404807 2 O pz 37 0.404807 3 O pz @@ -3143,17 +2968,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.241112 5 C pz 66 -0.236623 5 C s 6 -0.185085 1 Na s 51 -0.131178 4 C pz 69 0.114794 5 C pz 76 0.099834 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.660275D-01 Symmetry=a2 - MO Center= 8.2D-16, 7.7D-15, -9.0D-03, r^2= 1.8D+00 + MO Center= 1.9D-15, -2.1D-15, -9.0D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456531 2 O px 35 -0.456531 3 O px 25 0.356040 2 O px 39 -0.356040 3 O px 56 -0.040938 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.463592D-01 Symmetry=b2 - MO Center= -2.8D-16, -2.2D-14, 7.8D-02, r^2= 2.1D+00 + MO Center= -1.9D-15, -1.1D-14, 7.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335695 2 O pz 37 0.335695 3 O pz @@ -3161,9 +2986,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260546 2 O py 40 0.260546 3 O py 27 -0.227396 2 O pz 41 0.227396 3 O pz 54 0.150055 4 C py 64 -0.075660 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.329864D-01 Symmetry=b1 - MO Center= -1.8D-16, -8.7D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -6.4D-17, -1.3D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550489 5 C px 67 0.468558 5 C px @@ -3171,9 +2996,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.154532 2 O px 39 -0.154532 3 O px 7 -0.048385 1 Na px 49 0.033599 4 C px 59 -0.031879 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.218809D-03 Symmetry=a1 - MO Center= -5.5D-17, -6.8D-17, -2.2D+00, r^2= 9.2D+00 + MO Center= -1.4D-14, 7.5D-15, -2.2D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164914 1 Na s 66 -0.204430 5 C s @@ -3181,17 +3006,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.134006 3 O s 6 -0.117476 1 Na s 9 -0.111476 1 Na pz 23 0.064669 2 O pz 37 0.064669 3 O pz 20 -0.061146 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.853770D-02 Symmetry=b1 - MO Center= 7.8D-15, 5.6D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -8.1D-16, 7.1D-17, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022552 1 Na px 49 -0.159869 4 C px 53 -0.160051 4 C px 3 -0.058070 1 Na px 67 0.054185 5 C px 7 -0.030977 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.937830D-02 Symmetry=b2 - MO Center= 1.1D-16, -3.0D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -2.5D-16, -5.0D-16, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094814 1 Na py 24 0.113009 2 O s @@ -3199,9 +3024,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053312 4 C py 26 -0.052993 2 O py 40 -0.052993 3 O py 22 -0.050189 2 O py 36 -0.050189 3 O py 20 0.049320 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.448833D-02 Symmetry=a1 - MO Center= -6.6D-15, 9.9D-16, -1.5D+00, r^2= 1.6D+01 + MO Center= 1.1D-14, -8.8D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.227563 1 Na pz 10 0.469035 1 Na s @@ -3209,9 +3034,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.245626 5 C s 24 -0.171435 2 O s 38 -0.171435 3 O s 55 -0.143385 4 C pz 69 -0.101166 5 C pz 76 0.089926 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.030949D-02 Symmetry=b1 - MO Center= -1.0D-15, 8.5D-16, 5.1D-01, r^2= 2.7D+00 + MO Center= 1.0D-14, 6.8D-16, 5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.635472 4 C px 49 0.574000 4 C px @@ -3219,9 +3044,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.339125 3 O px 21 -0.298136 2 O px 35 -0.298136 3 O px 11 0.263551 1 Na px 63 -0.231889 5 C px 7 -0.159152 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.347879D-01 Symmetry=a1 - MO Center= -1.2D-16, 5.9D-15, -3.0D+00, r^2= 9.2D+00 + MO Center= 5.4D-15, 1.2D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937568 1 Na s 10 -1.672735 1 Na s @@ -3229,9 +3054,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.148790 5 C s 52 0.089506 4 C s 5 0.088108 1 Na pz 76 -0.081445 6 H s 78 -0.081445 7 H s 55 -0.078330 4 C pz - + Vector 28 Occ=0.000000D+00 E= 1.505892D-01 Symmetry=a1 - MO Center= -6.0D-17, 3.5D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= -8.4D-16, 5.4D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.789172 5 C s 76 -1.409074 6 H s @@ -3239,9 +3064,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361579 1 Na s 13 0.256570 1 Na pz 65 0.247446 5 C pz 6 -0.177675 1 Na s 62 0.174327 5 C s 61 -0.119759 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.679606D-01 Symmetry=b2 - MO Center= -1.3D-18, -3.1D-14, 1.1D+00, r^2= 8.8D+00 + MO Center= 3.2D-16, 3.7D-15, 1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.315602 6 H s 78 -1.315602 7 H s @@ -3249,9 +3074,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.446252 1 Na py 64 0.342462 5 C py 54 -0.180499 4 C py 4 -0.126325 1 Na py 50 0.109634 4 C py 24 0.068804 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784656D-01 Symmetry=b1 - MO Center= -3.6D-16, 2.4D-17, -1.9D+00, r^2= 7.7D+00 + MO Center= -4.3D-15, 6.8D-16, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.386802 1 Na px 11 -0.857069 1 Na px @@ -3259,9 +3084,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.103668 3 O px 21 -0.096270 2 O px 35 -0.096270 3 O px 53 0.048762 4 C px 63 0.043176 5 C px - + Vector 31 Occ=0.000000D+00 E= 2.028805D-01 Symmetry=b2 - MO Center= -1.2D-15, -5.9D-15, -6.2D-01, r^2= 1.1D+01 + MO Center= -9.2D-16, -8.6D-15, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.215852 1 Na py 76 -0.980706 6 H s @@ -3269,9 +3094,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.717441 1 Na py 64 -0.261597 5 C py 24 0.179377 2 O s 38 -0.179377 3 O s 4 -0.178314 1 Na py 54 0.145568 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.341594D-01 Symmetry=a1 - MO Center= -4.1D-17, -1.8D-15, -6.4D-01, r^2= 8.2D+00 + MO Center= 3.2D-16, -2.5D-15, -6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.507397 1 Na pz 52 1.439757 4 C s @@ -3279,9 +3104,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.032632 1 Na s 55 1.025452 4 C pz 13 -0.720308 1 Na pz 10 -0.576864 1 Na s 24 -0.391614 2 O s 38 -0.391614 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.824724D-01 Symmetry=a1 - MO Center= -1.6D-17, -1.5D-15, 7.6D-01, r^2= 5.8D+00 + MO Center= -2.9D-15, -8.0D-16, 7.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.790086 4 C s 69 1.864738 5 C pz @@ -3289,9 +3114,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.794819 1 Na pz 6 -0.541312 1 Na s 76 -0.373767 6 H s 78 -0.373767 7 H s 13 0.361724 1 Na pz 27 -0.362177 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.717976D-01 Symmetry=a1 - MO Center= -5.0D-17, -4.9D-14, -4.7D-02, r^2= 3.5D+00 + MO Center= -3.9D-15, -9.3D-14, -4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.907290 4 C pz 52 -1.477698 4 C s @@ -3299,9 +3124,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.999309 5 C s 69 0.971075 5 C pz 26 0.768367 2 O py 40 -0.768367 3 O py 51 0.434793 4 C pz 9 0.359702 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.855252D-01 Symmetry=b2 - MO Center= 1.1D-16, 6.3D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -6.9D-17, 1.1D-13, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.624457 4 C py 24 1.581733 2 O s @@ -3309,17 +3134,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.780766 6 H s 78 0.780766 7 H s 26 0.503329 2 O py 40 0.503329 3 O py 27 0.469634 2 O pz 41 -0.469634 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.157370D-01 Symmetry=a2 - MO Center= 9.0D-16, 1.4D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 6.3D-16, 8.0D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000658 1 Na d -2 21 0.103489 2 O px 35 -0.103489 3 O px 25 0.035730 2 O px 39 -0.035730 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.226590D-01 Symmetry=b1 - MO Center= 6.2D-16, 4.1D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= -2.5D-15, 4.2D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973600 1 Na d 1 53 -0.236224 4 C px @@ -3327,9 +3152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139349 3 O px 25 0.118499 2 O px 39 0.118499 3 O px 67 0.065258 5 C px 63 -0.036447 5 C px 31 -0.028519 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234535D-01 Symmetry=a1 - MO Center= -1.3D-16, -1.2D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -1.3D-17, -1.4D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.931132 1 Na d 2 55 0.751038 4 C pz @@ -3337,9 +3162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.331928 2 O s 38 0.331928 3 O s 16 0.266148 1 Na d 0 51 0.239527 4 C pz 26 0.228693 2 O py 40 -0.228693 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382370D-01 Symmetry=b1 - MO Center= 5.8D-17, 2.8D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -3.1D-15, -4.1D-18, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.018373 5 C px 63 0.982751 5 C px @@ -3347,9 +3172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.154276 1 Na px 17 -0.094167 1 Na d 1 7 -0.058535 1 Na px 21 0.047139 2 O px 35 0.047139 3 O px 73 0.027693 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.557039D-01 Symmetry=b2 - MO Center= 1.4D-16, -5.2D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 2.5D-16, -5.6D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252043 1 Na d -1 54 -0.928637 4 C py @@ -3357,9 +3182,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.452140 3 O pz 23 -0.241661 2 O pz 37 0.241661 3 O pz 76 0.205180 6 H s 78 -0.205180 7 H s 68 0.155897 5 C py - + Vector 41 Occ=0.000000D+00 E= 5.751259D-01 Symmetry=a1 - MO Center= -7.4D-17, 5.3D-14, 7.5D-01, r^2= 6.2D+00 + MO Center= -1.0D-15, 5.5D-14, 7.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.520874 5 C pz 55 0.997106 4 C pz @@ -3367,9 +3192,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 0.841534 1 Na d 0 52 0.780221 4 C s 65 -0.662230 5 C pz 66 -0.488497 5 C s 48 -0.351891 4 C s 18 -0.321597 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.902276D-01 Symmetry=a1 - MO Center= -2.5D-16, 1.3D-14, -3.5D-02, r^2= 4.7D+00 + MO Center= 4.8D-15, 1.5D-14, -3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874555 1 Na d 0 9 0.766424 1 Na pz @@ -3377,9 +3202,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.608848 1 Na s 51 0.585299 4 C pz 65 0.546218 5 C pz 48 -0.296115 4 C s 27 0.289229 2 O pz 41 0.289229 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.407026D-01 Symmetry=b2 - MO Center= -2.3D-16, 1.4D-14, 6.1D-01, r^2= 1.7D+00 + MO Center= -2.8D-17, -9.2D-15, 6.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.238444 4 C py 50 -1.046980 4 C py @@ -3387,9 +3212,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.248831 2 O py 36 -0.248831 3 O py 68 0.235209 5 C py 76 0.207918 6 H s 78 -0.207918 7 H s 57 -0.129806 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.677145D-01 Symmetry=b1 - MO Center= -3.4D-16, -7.8D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= 1.5D-14, -5.4D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.677624 4 C px 49 -0.917847 4 C px @@ -3397,9 +3222,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.374990 5 C px 7 -0.205324 1 Na px 25 -0.201233 2 O px 39 -0.201233 3 O px 28 -0.051963 2 O d -2 42 0.051963 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.884226D-01 Symmetry=a1 - MO Center= 1.1D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.1D-14, -9.9D-15, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.300716 4 C s 66 1.057732 5 C s @@ -3407,9 +3232,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433600 6 H s 77 -0.433600 7 H s 16 -0.328520 1 Na d 0 65 0.313977 5 C pz 10 -0.252031 1 Na s 13 -0.234580 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.323806D-01 Symmetry=b2 - MO Center= -4.2D-18, 5.1D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= -7.0D-16, 3.8D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.599360 5 C py 54 -2.505283 4 C py @@ -3417,9 +3242,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.161160 5 C py 24 -1.086903 2 O s 38 1.086903 3 O s 27 -0.397441 2 O pz 41 0.397441 3 O pz 26 -0.309101 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.117838D-01 Symmetry=a1 - MO Center= 1.8D-16, 5.5D-14, 1.1D+00, r^2= 4.7D+00 + MO Center= 1.4D-16, 3.3D-14, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.077580 4 C s 55 -1.685838 4 C pz @@ -3427,9 +3252,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.124949 4 C s 6 -1.116623 1 Na s 76 -0.949493 6 H s 78 -0.949493 7 H s 24 -0.796202 2 O s 38 -0.796202 3 O s - + Vector 48 Occ=0.000000D+00 E= 9.221637D-01 Symmetry=a1 - MO Center= 1.9D-17, -2.7D-13, 5.2D-01, r^2= 5.3D+00 + MO Center= -3.9D-17, -3.6D-13, 5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.882378 4 C pz 69 1.623068 5 C pz @@ -3437,9 +3262,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.402183 5 C s 16 0.873338 1 Na d 0 76 -0.724239 6 H s 78 -0.724239 7 H s 51 -0.715317 4 C pz 62 -0.531944 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.483072D-01 Symmetry=b2 - MO Center= 2.3D-15, 6.3D-13, 6.3D-01, r^2= 5.0D+00 + MO Center= 7.8D-16, 1.1D-12, 6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.857044 4 C py 26 0.945590 2 O py @@ -3447,9 +3272,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.809455 2 O s 38 -0.809455 3 O s 75 -0.519411 6 H s 77 0.519411 7 H s 27 0.508970 2 O pz 41 -0.508970 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.610945D-01 Symmetry=a1 - MO Center= 3.5D-17, -3.6D-13, 4.3D-01, r^2= 4.3D+00 + MO Center= -4.4D-15, -7.8D-13, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.727296 4 C s 66 -1.943942 5 C s @@ -3457,9 +3282,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.195026 3 O py 62 1.090834 5 C s 24 -0.996066 2 O s 38 -0.996066 3 O s 9 -0.702369 1 Na pz 76 0.558942 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.862512D-01 Symmetry=a2 - MO Center= -2.1D-15, -1.1D-15, -2.4D-02, r^2= 2.7D+00 + MO Center= 2.4D-17, -1.4D-14, -2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810768 2 O px 39 -0.810768 3 O px @@ -3467,9 +3292,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.240252 1 Na d -2 70 -0.052536 5 C d -2 28 -0.031233 2 O d -2 42 -0.031233 3 O d -2 31 -0.026541 2 O d 1 45 0.026541 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.081018D+00 Symmetry=a1 - MO Center= -7.4D-18, -4.5D-14, 1.1D+00, r^2= 4.1D+00 + MO Center= -1.5D-15, 8.4D-13, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.152237 5 C s 55 -4.679222 4 C pz @@ -3477,9 +3302,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.456350 5 C s 48 1.000954 4 C s 9 -0.956218 1 Na pz 6 -0.947987 1 Na s 26 -0.830216 2 O py 40 0.830216 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.082527D+00 Symmetry=b2 - MO Center= 2.9D-18, 2.9D-15, 9.3D-01, r^2= 3.7D+00 + MO Center= -1.7D-16, -8.5D-13, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.447985 4 C py 68 -1.783598 5 C py @@ -3487,9 +3312,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.628866 6 H s 77 0.628866 7 H s 26 -0.441808 2 O py 40 -0.441808 3 O py 22 0.396688 2 O py 36 0.396688 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112424D+00 Symmetry=b1 - MO Center= -6.5D-17, 1.4D-15, -3.8D-02, r^2= 3.1D+00 + MO Center= 2.1D-15, 1.6D-14, -3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.070118 2 O px 39 1.070118 3 O px @@ -3497,9 +3322,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.661907 3 O px 17 0.273925 1 Na d 1 7 -0.228636 1 Na px 67 0.130122 5 C px 49 0.100045 4 C px 28 -0.067494 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175987D+00 Symmetry=a1 - MO Center= 1.7D-17, -5.0D-15, 1.1D-01, r^2= 3.5D+00 + MO Center= 1.9D-16, -3.4D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.344287 4 C s 27 -1.301315 2 O pz @@ -3507,9 +3332,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.742915 1 Na s 9 -0.621945 1 Na pz 23 0.592405 2 O pz 37 0.592405 3 O pz 24 -0.550861 2 O s 38 -0.550861 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.330998D+00 Symmetry=b2 - MO Center= -1.7D-17, 1.4D-15, -1.4D-01, r^2= 3.9D+00 + MO Center= -1.3D-17, 3.3D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.510024 2 O pz 41 -1.510024 3 O pz @@ -3517,9 +3342,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.737867 1 Na d -1 23 -0.654218 2 O pz 37 0.654218 3 O pz 68 0.504164 5 C py 24 0.463980 2 O s 38 -0.463980 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.378161D+00 Symmetry=b1 - MO Center= 3.2D-17, 7.6D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 5.8D-17, 7.5D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.606543 4 C d 1 73 -0.541428 5 C d 1 @@ -3527,9 +3352,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.221130 3 O d -2 17 0.153123 1 Na d 1 63 0.120316 5 C px 49 -0.106942 4 C px 25 -0.094196 2 O px 39 -0.094196 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.440587D+00 Symmetry=a2 - MO Center= 9.3D-17, -1.7D-14, 4.0D-01, r^2= 1.6D+00 + MO Center= 1.8D-16, -1.7D-14, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595224 4 C d -2 28 -0.289800 2 O d -2 @@ -3537,9 +3362,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.252156 2 O d 1 45 -0.252156 3 O d 1 25 0.150363 2 O px 39 -0.150363 3 O px 14 0.099128 1 Na d -2 21 0.043813 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.650867D+00 Symmetry=a2 - MO Center= 4.2D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= -7.8D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954044 5 C d -2 28 0.141561 2 O d -2 @@ -3547,9 +3372,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.100900 2 O d 1 45 0.100900 3 O d 1 21 -0.057880 2 O px 35 0.057880 3 O px 25 0.039197 2 O px 39 -0.039197 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.712540D+00 Symmetry=a1 - MO Center= 1.1D-16, -3.5D-14, -1.1D-01, r^2= 3.1D+00 + MO Center= 1.1D-16, -2.7D-14, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.396204 2 O s 38 2.396204 3 O s @@ -3557,9 +3382,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.102237 3 O s 9 -0.974386 1 Na pz 6 -0.959302 1 Na s 26 0.842316 2 O py 40 -0.842316 3 O py 66 -0.752859 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768007D+00 Symmetry=a1 - MO Center= -3.7D-17, 8.5D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -4.5D-17, 7.5D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.638460 4 C s 66 -1.146356 5 C s @@ -3567,9 +3392,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.779390 4 C pz 48 -0.610158 4 C s 20 0.506705 2 O s 34 0.506705 3 O s 27 -0.424217 2 O pz 41 -0.424217 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.829778D+00 Symmetry=b2 - MO Center= 5.9D-17, 2.4D-13, 1.3D-01, r^2= 2.0D+00 + MO Center= 1.9D-17, 2.5D-13, 1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.603361 5 C py 30 0.562028 2 O d 0 @@ -3577,9 +3402,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.283065 1 Na d -1 22 0.280182 2 O py 36 0.280182 3 O py 8 0.270212 1 Na py 50 0.215153 4 C py 75 0.212977 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.857939D+00 Symmetry=a2 - MO Center= 8.3D-16, 5.0D-12, -6.3D-02, r^2= 1.9D+00 + MO Center= 8.1D-16, 4.9D-12, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.550960 2 O d 1 45 -0.550960 3 O d 1 @@ -3587,9 +3412,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.136754 1 Na d -2 25 0.092078 2 O px 39 -0.092078 3 O px 21 -0.056948 2 O px 35 0.056948 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.866222D+00 Symmetry=b1 - MO Center= -1.5D-17, -5.0D-12, 2.7D-01, r^2= 2.4D+00 + MO Center= -1.1D-18, -4.9D-12, 2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595243 2 O d 1 45 0.595243 3 O d 1 @@ -3597,9 +3422,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.242071 3 O d -2 17 0.221531 1 Na d 1 59 0.158123 4 C d 1 7 -0.149649 1 Na px 67 0.134328 5 C px 25 0.127521 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.895651D+00 Symmetry=b2 - MO Center= -8.5D-16, 3.6D-14, 3.5D-02, r^2= 2.5D+00 + MO Center= -8.3D-16, 9.0D-14, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.236535 4 C py 24 3.157000 2 O s @@ -3607,9 +3432,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.131469 2 O s 34 1.131469 3 O s 26 0.729079 2 O py 40 0.729079 3 O py 76 -0.505503 6 H s 78 0.505503 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.932814D+00 Symmetry=a1 - MO Center= 9.8D-17, -1.2D-13, 3.8D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, -1.4D-13, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.348370 4 C pz 52 -2.020793 4 C s @@ -3617,9 +3442,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.904713 5 C s 9 0.747792 1 Na pz 6 0.732169 1 Na s 26 0.585304 2 O py 40 -0.585304 3 O py 30 -0.497000 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.989183D+00 Symmetry=b2 - MO Center= 1.8D-17, -1.4D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= 2.4D-18, -4.8D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.462491 4 C py 24 1.569975 2 O s @@ -3627,9 +3452,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.641295 2 O pz 41 -0.641295 3 O pz 32 0.461923 2 O d 2 46 -0.461923 3 O d 2 71 0.424322 5 C d -1 57 -0.418769 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.038612D+00 Symmetry=a1 - MO Center= 8.2D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 6.1D-17, -1.5D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.719906 5 C s 55 -1.137584 4 C pz @@ -3637,9 +3462,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.620396 3 O s 69 -0.509356 5 C pz 62 -0.443296 5 C s 75 -0.439024 6 H s 77 -0.439024 7 H s 60 -0.330931 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.069955D+00 Symmetry=b1 - MO Center= 3.1D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 1.5D-17, -2.8D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.671275 5 C d 1 53 -0.596314 4 C px @@ -3647,9 +3472,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.393775 2 O d -2 42 -0.393775 3 O d -2 25 0.311589 2 O px 39 0.311589 3 O px 67 0.273289 5 C px 49 -0.237541 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.110098D+00 Symmetry=b2 - MO Center= -4.8D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -2.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.120537 4 C py 24 1.591779 2 O s @@ -3657,9 +3482,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.762657 5 C d -1 75 -0.645397 6 H s 77 0.645397 7 H s 20 -0.511308 2 O s 34 0.511308 3 O s 27 0.465235 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.193685D+00 Symmetry=a1 - MO Center= 6.3D-17, -4.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.2D-17, -5.1D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.379115 4 C pz 66 -0.768878 5 C s @@ -3667,9 +3492,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 74 -0.585448 5 C d 2 24 0.574083 2 O s 38 0.574083 3 O s 60 0.506586 4 C d 2 48 0.380136 4 C s 52 -0.380416 4 C s - + Vector 72 Occ=0.000000D+00 E= 2.453857D+00 Symmetry=a1 - MO Center= 3.0D-16, -5.3D-15, 1.1D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -4.2D-15, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.989885 5 C s 52 -2.569729 4 C s @@ -3677,9 +3502,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.849980 5 C d 0 60 0.633549 4 C d 2 58 -0.528568 4 C d 0 48 0.469283 4 C s 51 -0.402005 4 C pz 65 -0.352406 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.492316D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.4D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, -3.5D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889439 4 C d 1 28 -0.596223 2 O d -2 @@ -3687,18 +3512,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.296509 2 O px 39 -0.296509 3 O px 53 0.219297 4 C px 49 0.193270 4 C px 17 -0.075441 1 Na d 1 7 0.068540 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.663551D+00 Symmetry=a2 - MO Center= 4.7D-17, -4.2D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= -3.8D-17, -3.1D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037803 4 C d -2 28 0.548551 2 O d -2 42 0.548551 3 O d -2 31 -0.421154 2 O d 1 45 0.421154 3 O d 1 25 0.252937 2 O px 39 -0.252937 3 O px 70 -0.107579 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.808363D+00 Symmetry=b2 - MO Center= -1.7D-17, 8.4D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= 1.1D-16, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.285925 2 O s 38 -2.285925 3 O s @@ -3706,9 +3531,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.925551 3 O pz 50 0.856653 4 C py 20 -0.833802 2 O s 34 0.833802 3 O s 26 0.818058 2 O py 40 0.818058 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942848D+00 Symmetry=a1 - MO Center= -1.4D-18, -3.3D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -5.3D-18, -4.6D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.677628 4 C s 24 2.498104 2 O s @@ -3716,9 +3541,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.455915 2 O py 40 -1.455915 3 O py 48 -1.343411 4 C s 32 -0.720356 2 O d 2 46 -0.720356 3 O d 2 20 -0.709267 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000013D+00 Symmetry=b2 - MO Center= 5.5D-17, 1.6D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= 8.4D-17, 2.8D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.886487 2 O s 38 -1.886487 3 O s @@ -3726,9 +3551,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.134453 4 C py 26 0.922767 2 O py 40 0.922767 3 O py 32 -0.616447 2 O d 2 46 0.616447 3 O d 2 68 -0.584086 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.107334D+00 Symmetry=a1 - MO Center= -3.0D-17, 5.8D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 3.9D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.206235 4 C s 58 -0.982862 4 C d 0 @@ -3736,70 +3561,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.839139 3 O s 29 -0.751010 2 O d -1 43 0.751010 3 O d -1 27 -0.629734 2 O pz 41 -0.629734 3 O pz 48 0.624072 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843506D+01 Symmetry=a1 - MO Center= -9.7D-24, -6.1D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -9.7D-24, 2.5D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997727 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909444D+01 Symmetry=b2 - MO Center= 2.0D-17, -5.2D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 8.6D-18, 6.5D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909437D+01 Symmetry=a1 - MO Center= -1.5D-29, 5.2D-11, -1.9D-02, r^2= 1.3D+00 + MO Center= 4.3D-29, -6.5D-11, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027947D+01 Symmetry=a1 - MO Center= 7.2D-20, -2.1D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 1.7D-20, -2.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995131 4 C s 48 0.036810 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018296D+01 Symmetry=a1 - MO Center= 4.8D-21, -1.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.4D-21, -6.1D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033897 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.175644D+00 Symmetry=a1 - MO Center= -8.6D-18, -1.4D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 3.1D-17, -2.6D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026521 1 Na s 1 -0.246099 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.110833D+00 Symmetry=a1 - MO Center= 1.5D-16, -3.0D-16, -1.8D+00, r^2= 4.2D-01 + MO Center= -9.0D-16, 1.2D-15, -1.8D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970686 1 Na pz 24 0.057412 2 O s 38 0.057412 3 O s 20 0.052638 2 O s 34 0.052638 3 O s 48 0.043516 4 C s 19 -0.025818 2 O s 33 -0.025818 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.108349D+00 Symmetry=b1 - MO Center= -1.5D-16, 2.9D-17, -1.9D+00, r^2= 2.4D-01 + MO Center= 6.0D-16, -6.2D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995858 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.107377D+00 Symmetry=b2 - MO Center= 7.4D-18, 1.4D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -7.1D-17, -3.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993686 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.022941D+00 Symmetry=a1 - MO Center= 2.9D-18, 2.4D-15, 8.7D-02, r^2= 1.3D+00 + MO Center= 7.5D-17, 5.0D-15, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275398 2 O s 34 0.275398 3 O s @@ -3807,9 +3632,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.256675 4 C s 5 -0.218561 1 Na pz 47 -0.133155 4 C s 19 -0.127845 2 O s 33 -0.127845 3 O s 22 0.098598 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.322954D-01 Symmetry=b2 - MO Center= 2.1D-16, -2.0D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 1.9D-16, -6.0D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336684 2 O s 38 -0.336684 3 O s @@ -3817,9 +3642,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.258154 4 C py 19 -0.151376 2 O s 33 0.151376 3 O s 22 0.077221 2 O py 36 0.077221 3 O py 4 0.061333 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.846976D-01 Symmetry=a1 - MO Center= 5.5D-17, 6.4D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -8.6D-17, 5.4D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.355967 5 C s 66 0.308902 5 C s @@ -3827,9 +3652,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.142218 4 C s 75 0.125838 6 H s 77 0.125838 7 H s 24 -0.119884 2 O s 38 -0.119884 3 O s 52 0.109708 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.049436D-01 Symmetry=a1 - MO Center= -1.4D-17, 8.4D-16, 1.2D+00, r^2= 2.8D+00 + MO Center= -9.4D-17, 5.4D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.287281 5 C pz 48 0.271167 4 C s @@ -3837,9 +3662,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.228558 3 O s 22 0.148074 2 O py 36 -0.148074 3 O py 20 -0.145583 2 O s 34 -0.145583 3 O s 75 -0.141951 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.406741D-01 Symmetry=b2 - MO Center= 4.2D-31, -3.4D-15, 1.3D+00, r^2= 2.8D+00 + MO Center= -8.3D-17, -1.1D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347069 5 C py 50 0.233710 4 C py @@ -3847,9 +3672,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.179108 6 H s 77 0.179108 7 H s 24 0.176154 2 O s 38 -0.176154 3 O s 68 0.145778 5 C py 22 -0.135386 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339418D-01 Symmetry=a1 - MO Center= -2.6D-16, 5.8D-15, 5.9D-01, r^2= 2.5D+00 + MO Center= 2.3D-18, 9.6D-15, 5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.350275 4 C pz 22 -0.295343 2 O py @@ -3857,9 +3682,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.196734 2 O s 38 0.196734 3 O s 26 -0.173027 2 O py 40 0.173027 3 O py 69 -0.126530 5 C pz 20 0.107514 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.949994D-01 Symmetry=b1 - MO Center= 3.5D-17, 3.6D-15, 2.9D-01, r^2= 1.6D+00 + MO Center= 7.4D-17, 4.1D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382571 4 C px 21 0.310697 2 O px @@ -3867,9 +3692,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194339 2 O px 39 0.194339 3 O px 63 0.088654 5 C px 67 0.049272 5 C px 7 0.025869 1 Na px 3 -0.025660 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.868095D-01 Symmetry=b2 - MO Center= -2.5D-17, -1.5D-15, 9.5D-01, r^2= 3.2D+00 + MO Center= 6.1D-16, -3.2D-15, 9.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284121 4 C py 64 -0.283516 5 C py @@ -3877,9 +3702,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.181115 2 O pz 37 0.181115 3 O pz 75 0.173164 6 H s 77 -0.173164 7 H s 76 0.170852 6 H s 78 -0.170852 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.620220D-01 Symmetry=a1 - MO Center= -2.1D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.5D-17, 3.4D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.404373 2 O pz 37 0.404373 3 O pz @@ -3887,17 +3712,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.237315 5 C pz 66 -0.225671 5 C s 6 -0.190189 1 Na s 51 -0.148609 4 C pz 69 0.106455 5 C pz 76 0.097130 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.504712D-01 Symmetry=a2 - MO Center= -4.1D-16, -4.3D-15, -8.6D-03, r^2= 1.9D+00 + MO Center= -3.8D-15, 7.8D-16, -8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451622 2 O px 35 -0.451622 3 O px 25 0.360961 2 O px 39 -0.360961 3 O px 56 -0.042318 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441724D-01 Symmetry=b2 - MO Center= 2.9D-16, -2.7D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= 3.3D-15, -3.7D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334786 2 O pz 37 0.334786 3 O pz @@ -3905,9 +3730,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260842 2 O py 40 0.260842 3 O py 27 -0.227488 2 O pz 41 0.227488 3 O pz 54 0.149825 4 C py 64 -0.074414 5 C py - + Vector 21 Occ=0.000000D+00 E=-9.149072D-02 Symmetry=b1 - MO Center= -2.3D-17, -4.2D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= -5.2D-15, -7.0D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.487410 5 C px 63 0.451610 5 C px @@ -3915,9 +3740,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.183508 2 O px 39 -0.183508 3 O px 49 0.163810 4 C px 53 0.103766 4 C px 7 -0.086908 1 Na px 59 -0.034797 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.883790D-03 Symmetry=a1 - MO Center= -5.8D-15, 5.2D-15, -2.2D+00, r^2= 9.1D+00 + MO Center= -3.1D-15, 1.6D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.164465 1 Na s 2 -0.195779 1 Na s @@ -3925,17 +3750,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.132715 3 O s 6 -0.118552 1 Na s 9 -0.112382 1 Na pz 23 0.067202 2 O pz 37 0.067202 3 O pz 20 -0.059913 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888149D-02 Symmetry=b1 - MO Center= 7.6D-15, 4.7D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.3D-14, 3.2D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032934 1 Na px 49 -0.136229 4 C px 53 -0.133068 4 C px 67 0.057736 5 C px 3 -0.056554 1 Na px 7 -0.040947 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.945408D-02 Symmetry=b2 - MO Center= -2.6D-16, 2.8D-15, -2.0D+00, r^2= 1.5D+01 + MO Center= -4.5D-16, -5.7D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.094905 1 Na py 24 0.113323 2 O s @@ -3943,9 +3768,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.053415 2 O py 40 -0.053415 3 O py 50 0.053570 4 C py 22 -0.050273 2 O py 36 -0.050273 3 O py 20 0.049328 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.523511D-02 Symmetry=a1 - MO Center= -7.6D-16, -6.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -1.1D-15, 3.7D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232100 1 Na pz 10 0.484442 1 Na s @@ -3953,9 +3778,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.243368 5 C s 24 -0.174561 2 O s 38 -0.174561 3 O s 55 -0.140880 4 C pz 69 -0.092300 5 C pz 76 0.075603 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.035467D-01 Symmetry=b1 - MO Center= -1.3D-15, 3.1D-16, 7.5D-01, r^2= 2.7D+00 + MO Center= -1.8D-15, 1.6D-15, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.624561 4 C px 49 0.558095 4 C px @@ -3963,9 +3788,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.326591 3 O px 21 -0.276045 2 O px 35 -0.276045 3 O px 63 -0.270629 5 C px 11 0.225318 1 Na px 7 -0.143077 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.348613D-01 Symmetry=a1 - MO Center= 2.8D-15, 5.5D-15, -3.0D+00, r^2= 9.2D+00 + MO Center= -1.5D-15, 1.1D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.936235 1 Na s 10 -1.675947 1 Na s @@ -3973,9 +3798,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.133925 5 C s 5 0.088989 1 Na pz 55 -0.085327 4 C pz 52 0.079208 4 C s 23 0.074157 2 O pz 37 0.074157 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.617975D-01 Symmetry=a1 - MO Center= 2.3D-16, -7.2D-14, 2.3D+00, r^2= 4.7D+00 + MO Center= 1.1D-15, 4.7D-17, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.689727 5 C s 76 -1.430305 6 H s @@ -3983,9 +3808,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.296068 1 Na s 65 0.262476 5 C pz 13 0.213340 1 Na pz 9 0.192828 1 Na pz 62 0.173675 5 C s 55 0.161466 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.709763D-01 Symmetry=b2 - MO Center= -1.4D-17, 5.5D-14, 8.2D-01, r^2= 9.5D+00 + MO Center= -5.0D-17, -9.3D-15, 8.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.250670 6 H s 78 -1.250670 7 H s @@ -3993,9 +3818,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.496166 1 Na py 64 0.323770 5 C py 54 -0.172666 4 C py 4 -0.138363 1 Na py 50 0.111246 4 C py 24 0.080970 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.792372D-01 Symmetry=b1 - MO Center= -2.9D-15, -2.2D-17, -1.9D+00, r^2= 7.7D+00 + MO Center= -3.4D-15, 1.4D-15, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387664 1 Na px 11 -0.857531 1 Na px @@ -4003,9 +3828,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105772 3 O px 21 -0.097406 2 O px 35 -0.097406 3 O px 63 0.044184 5 C px 53 0.043802 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.048343D-01 Symmetry=b2 - MO Center= -2.0D-16, 7.6D-15, -3.2D-01, r^2= 1.1D+01 + MO Center= -4.5D-16, 7.5D-15, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.155800 1 Na py 76 -1.074590 6 H s @@ -4013,9 +3838,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.683587 1 Na py 64 -0.284064 5 C py 24 0.173287 2 O s 38 -0.173287 3 O s 4 -0.169048 1 Na py 54 0.157434 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.392645D-01 Symmetry=a1 - MO Center= -1.7D-16, -6.6D-15, -8.5D-01, r^2= 8.2D+00 + MO Center= -2.2D-15, -4.4D-15, -8.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.559899 1 Na pz 66 -1.358766 5 C s @@ -4023,9 +3848,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.889295 4 C pz 69 0.816451 5 C pz 13 -0.767868 1 Na pz 10 -0.626318 1 Na s 24 -0.386915 2 O s 38 -0.386915 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.887470D-01 Symmetry=a1 - MO Center= -5.7D-17, -5.0D-16, 1.0D+00, r^2= 5.1D+00 + MO Center= 2.0D-15, 9.8D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.992865 4 C s 69 1.938507 5 C pz @@ -4033,9 +3858,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.658850 1 Na pz 6 -0.434372 1 Na s 27 -0.361823 2 O pz 41 -0.361823 3 O pz 76 -0.304101 6 H s 78 -0.304101 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.726207D-01 Symmetry=a1 - MO Center= -4.5D-17, -6.4D-14, -3.0D-02, r^2= 3.6D+00 + MO Center= 2.6D-15, -1.1D-13, -3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.943115 4 C pz 52 -1.398391 4 C s @@ -4043,9 +3868,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 1.003207 2 O s 38 1.003207 3 O s 26 0.763037 2 O py 40 -0.763037 3 O py 51 0.436742 4 C pz 9 0.360334 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.865905D-01 Symmetry=b2 - MO Center= 7.5D-17, 8.1D-14, 6.7D-01, r^2= 4.5D+00 + MO Center= -1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.635910 4 C py 24 1.588524 2 O s @@ -4053,17 +3878,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.798362 6 H s 78 0.798362 7 H s 26 0.504327 2 O py 40 0.504327 3 O py 27 0.469761 2 O pz 41 -0.469761 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.160718D-01 Symmetry=a2 - MO Center= 2.2D-16, 1.0D-15, -1.9D+00, r^2= 2.8D+00 + MO Center= 1.3D-15, -7.5D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.001286 1 Na d -2 21 0.102834 2 O px 35 -0.102834 3 O px 25 0.038960 2 O px 39 -0.038960 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.235795D-01 Symmetry=b1 - MO Center= -4.3D-14, 4.3D-15, -1.7D+00, r^2= 3.1D+00 + MO Center= 2.1D-15, 4.3D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.973003 1 Na d 1 53 -0.242364 4 C px @@ -4071,9 +3896,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140480 3 O px 25 0.123684 2 O px 39 0.123684 3 O px 67 0.047852 5 C px 31 -0.028227 2 O d 1 45 -0.028227 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.237822D-01 Symmetry=a1 - MO Center= 4.3D-14, -1.1D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= 2.7D-15, -9.1D-15, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.930416 1 Na d 2 55 0.776227 4 C pz @@ -4081,9 +3906,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.341365 2 O s 38 0.341365 3 O s 16 0.263976 1 Na d 0 51 0.246699 4 C pz 26 0.235483 2 O py 40 -0.235483 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.562609D-01 Symmetry=b2 - MO Center= 1.2D-16, -3.6D-14, -1.5D+00, r^2= 4.1D+00 + MO Center= -4.3D-17, -4.5D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.252675 1 Na d -1 54 -0.939959 4 C py @@ -4091,9 +3916,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.455169 3 O pz 23 -0.242459 2 O pz 37 0.242459 3 O pz 76 0.215580 6 H s 78 -0.215580 7 H s 68 0.175414 5 C py - + Vector 40 Occ=0.000000D+00 E= 5.796849D-01 Symmetry=a1 - MO Center= -1.7D-16, 5.1D-14, -4.5D-01, r^2= 6.1D+00 + MO Center= 8.2D-16, 5.6D-14, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.203331 1 Na pz 69 1.159476 5 C pz @@ -4101,9 +3926,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.929603 4 C pz 66 -0.484899 5 C s 52 0.451261 4 C s 48 -0.433019 4 C s 65 -0.416177 5 C pz 18 -0.383534 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.914584D-01 Symmetry=b1 - MO Center= -3.1D-16, 2.6D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 1.7D-16, -3.1D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.899267 5 C px 67 -0.714946 5 C px @@ -4111,9 +3936,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.204528 1 Na d 1 11 0.146190 1 Na px 21 0.058859 2 O px 35 0.058859 3 O px 25 0.056094 2 O px 39 0.056094 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.985654D-01 Symmetry=a1 - MO Center= -3.8D-17, 9.0D-15, 1.1D+00, r^2= 3.7D+00 + MO Center= -2.7D-16, 8.7D-15, 1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.158143 5 C pz 52 0.784248 4 C s @@ -4121,9 +3946,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 16 -0.484302 1 Na d 0 55 0.384049 4 C pz 9 -0.336609 1 Na pz 75 -0.244766 6 H s 77 -0.244766 7 H s 6 -0.243002 1 Na s - + Vector 43 Occ=0.000000D+00 E= 6.408118D-01 Symmetry=b2 - MO Center= -1.9D-16, 1.3D-14, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.5D-16, 9.4D-15, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.272044 4 C py 50 -1.047177 4 C py @@ -4131,9 +3956,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.249351 2 O py 36 -0.249351 3 O py 68 0.202491 5 C py 76 0.192620 6 H s 78 -0.192620 7 H s 57 -0.130419 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.809594D-01 Symmetry=b1 - MO Center= -1.7D-16, -8.6D-16, 1.1D+00, r^2= 3.4D+00 + MO Center= 1.9D-16, -2.1D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.564505 4 C px 67 -1.112810 5 C px @@ -4141,9 +3966,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.356185 1 Na d 1 7 -0.206526 1 Na px 25 -0.196820 2 O px 39 -0.196820 3 O px 59 -0.049253 4 C d 1 28 -0.045175 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.031546D-01 Symmetry=a1 - MO Center= 1.4D-16, -2.4D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.1D-15, -2.6D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.497232 4 C s 48 -0.983280 4 C s @@ -4151,9 +3976,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.444856 6 H s 77 -0.444856 7 H s 16 -0.348326 1 Na d 0 65 0.283585 5 C pz 9 -0.250701 1 Na pz 10 -0.250627 1 Na s - + Vector 46 Occ=0.000000D+00 E= 8.421192D-01 Symmetry=b2 - MO Center= -2.5D-17, 5.9D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= 2.5D-17, 2.2D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.569370 5 C py 54 -2.462771 4 C py @@ -4161,9 +3986,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.168869 5 C py 24 -1.067770 2 O s 38 1.067770 3 O s 27 -0.395953 2 O pz 41 0.395953 3 O pz 26 -0.306048 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.152232D-01 Symmetry=a1 - MO Center= 1.7D-16, -4.3D-14, 2.3D-01, r^2= 4.9D+00 + MO Center= 3.1D-17, 2.4D-14, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.938238 4 C s 55 -2.942467 4 C pz @@ -4171,9 +3996,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -1.552743 1 Na s 48 -1.136383 4 C s 16 -1.000728 1 Na d 0 24 -0.958781 2 O s 38 -0.958781 3 O s 76 -0.602253 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.287860D-01 Symmetry=a1 - MO Center= -3.7D-17, -1.7D-15, 1.3D+00, r^2= 4.5D+00 + MO Center= 7.4D-17, -1.5D-13, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.998183 4 C pz 69 1.790604 5 C pz @@ -4181,9 +4006,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.918091 6 H s 78 -0.918091 7 H s 6 0.905124 1 Na s 9 0.858373 1 Na pz 51 -0.589502 4 C pz 75 0.550750 6 H s - + Vector 49 Occ=0.000000D+00 E= 9.495498D-01 Symmetry=b2 - MO Center= 1.3D-15, 5.1D-13, 6.2D-01, r^2= 5.0D+00 + MO Center= -1.3D-15, 2.9D-13, 6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.862924 4 C py 26 0.949644 2 O py @@ -4191,9 +4016,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.815647 2 O s 38 -0.815647 3 O s 75 -0.517052 6 H s 77 0.517052 7 H s 27 0.512180 2 O pz 41 -0.512180 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.693831D-01 Symmetry=a1 - MO Center= 8.3D-17, -4.3D-13, 4.7D-01, r^2= 4.5D+00 + MO Center= -7.3D-15, -1.7D-13, 4.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.229436 4 C s 55 -1.847730 4 C pz @@ -4201,9 +4026,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.228306 3 O py 62 1.068226 5 C s 24 -0.999697 2 O s 38 -0.999697 3 O s 9 -0.793804 1 Na pz 76 0.623312 6 H s - + Vector 51 Occ=0.000000D+00 E= 9.939284D-01 Symmetry=a2 - MO Center= -1.3D-15, -1.9D-14, -2.5D-02, r^2= 2.7D+00 + MO Center= 2.1D-15, -2.6D-14, -2.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.808876 2 O px 39 -0.808876 3 O px @@ -4211,9 +4036,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.237841 1 Na d -2 70 -0.046976 5 C d -2 28 -0.031714 2 O d -2 42 -0.031714 3 O d -2 31 -0.026395 2 O d 1 45 0.026395 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.084584D+00 Symmetry=b2 - MO Center= -1.4D-17, 1.7D-13, 9.3D-01, r^2= 3.7D+00 + MO Center= -3.9D-16, 1.4D-13, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.469380 4 C py 68 -1.806374 5 C py @@ -4221,9 +4046,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.629163 6 H s 77 0.629163 7 H s 26 -0.436558 2 O py 40 -0.436558 3 O py 27 0.403308 2 O pz 41 -0.403308 3 O pz - + Vector 53 Occ=0.000000D+00 E= 1.095217D+00 Symmetry=a1 - MO Center= 5.9D-18, -2.0D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= -1.0D-16, -1.4D-13, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.270683 5 C s 55 -4.504023 4 C pz @@ -4231,9 +4056,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.570715 5 C s 48 0.989605 4 C s 6 -0.909479 1 Na s 9 -0.907001 1 Na pz 26 -0.748323 2 O py 40 0.748323 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120353D+00 Symmetry=b1 - MO Center= -1.9D-17, 2.0D-14, -4.1D-02, r^2= 3.0D+00 + MO Center= 2.4D-15, 2.8D-14, -4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.069643 2 O px 39 1.069643 3 O px @@ -4241,9 +4066,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664405 3 O px 17 0.269607 1 Na d 1 7 -0.226599 1 Na px 67 0.127512 5 C px 49 0.100996 4 C px 28 -0.069542 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179891D+00 Symmetry=a1 - MO Center= 4.7D-17, -2.2D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 6.1D-16, -2.6D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.337633 4 C s 27 -1.304261 2 O pz @@ -4251,9 +4076,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.746090 1 Na s 9 -0.625858 1 Na pz 23 0.593503 2 O pz 37 0.593503 3 O pz 24 -0.544092 2 O s 38 -0.544092 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333182D+00 Symmetry=b2 - MO Center= -8.0D-17, 1.3D-14, -1.4D-01, r^2= 3.9D+00 + MO Center= -8.7D-17, 2.6D-14, -1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.507414 2 O pz 41 -1.507414 3 O pz @@ -4261,9 +4086,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.735918 1 Na d -1 23 -0.654067 2 O pz 37 0.654067 3 O pz 68 0.524792 5 C py 24 0.460762 2 O s 38 -0.460762 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401597D+00 Symmetry=b1 - MO Center= 2.9D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 + MO Center= -2.4D-17, 1.1D-13, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627306 4 C d 1 73 -0.505391 5 C d 1 @@ -4271,9 +4096,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.231078 3 O d -2 17 0.157790 1 Na d 1 63 0.128163 5 C px 49 -0.108440 4 C px 7 -0.084134 1 Na px 67 -0.076837 5 C px - + Vector 58 Occ=0.000000D+00 E= 1.445563D+00 Symmetry=a2 - MO Center= 7.2D-17, -4.6D-14, 3.4D-01, r^2= 1.5D+00 + MO Center= 4.3D-16, -4.6D-14, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.295722 2 O d -2 @@ -4281,9 +4106,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.257125 3 O d 1 70 0.215799 5 C d -2 25 0.147076 2 O px 39 -0.147076 3 O px 14 0.098893 1 Na d -2 21 0.050138 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.709415D+00 Symmetry=a2 - MO Center= 2.1D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= -6.0D-17, 4.5D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969588 5 C d -2 28 0.129341 2 O d -2 @@ -4291,9 +4116,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.081028 3 O d 1 56 -0.070592 4 C d -2 21 -0.052182 2 O px 35 0.052182 3 O px 25 0.046573 2 O px 39 -0.046573 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.721143D+00 Symmetry=a1 - MO Center= 5.8D-17, -5.1D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= 2.1D-17, -4.2D-14, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.530403 2 O s 38 2.530403 3 O s @@ -4301,9 +4126,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.160753 3 O s 9 -0.954674 1 Na pz 6 -0.943040 1 Na s 26 0.893964 2 O py 40 -0.893964 3 O py 66 -0.757089 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.778275D+00 Symmetry=a1 - MO Center= -1.5D-17, 9.3D-14, 6.3D-01, r^2= 2.0D+00 + MO Center= -4.5D-17, 9.7D-14, 6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.605373 4 C s 66 -1.371581 5 C s @@ -4311,9 +4136,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.730927 3 O s 48 -0.655800 4 C s 27 -0.470491 2 O pz 41 -0.470491 3 O pz 58 0.441249 4 C d 0 20 0.375271 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.831353D+00 Symmetry=b2 - MO Center= 1.1D-17, 2.4D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= -3.8D-17, 2.3D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.585120 5 C py 30 0.560296 2 O d 0 @@ -4321,9 +4146,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.281702 1 Na d -1 22 0.282924 2 O py 36 0.282924 3 O py 8 0.268444 1 Na py 24 0.227328 2 O s 38 -0.227328 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.862827D+00 Symmetry=a2 - MO Center= 9.9D-16, 2.3D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 1.0D-15, 2.5D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.551653 2 O d 1 45 -0.551653 3 O d 1 @@ -4331,9 +4156,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.136445 1 Na d -2 25 0.091742 2 O px 39 -0.091742 3 O px 21 -0.056813 2 O px 35 0.056813 3 O px 70 -0.031654 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.880063D+00 Symmetry=b1 - MO Center= 1.5D-17, -2.4D-12, 2.2D-01, r^2= 2.4D+00 + MO Center= 1.3D-17, -2.5D-12, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.620742 2 O d 1 45 0.620742 3 O d 1 @@ -4341,9 +4166,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.216471 2 O d -2 42 -0.216471 3 O d -2 7 -0.149631 1 Na px 67 0.116114 5 C px 59 0.115413 4 C d 1 25 0.108425 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897615D+00 Symmetry=b2 - MO Center= -8.8D-16, 6.4D-14, 3.4D-02, r^2= 2.5D+00 + MO Center= -9.0D-16, 3.0D-14, 3.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.230989 4 C py 24 3.151315 2 O s @@ -4351,9 +4176,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.130902 2 O s 34 1.130902 3 O s 26 0.727966 2 O py 40 0.727966 3 O py 76 -0.506797 6 H s 78 0.506797 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938301D+00 Symmetry=a1 - MO Center= 1.1D-16, -1.1D-13, 3.4D-01, r^2= 2.3D+00 + MO Center= 1.3D-16, -5.7D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.288861 4 C pz 52 -2.056573 4 C s @@ -4361,9 +4186,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.813847 5 C s 9 0.756452 1 Na pz 6 0.740365 1 Na s 26 0.573942 2 O py 40 -0.573942 3 O py 30 -0.509081 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.993842D+00 Symmetry=b2 - MO Center= 8.6D-18, -9.8D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= 3.1D-18, -1.5D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.481622 4 C py 24 1.585066 2 O s @@ -4371,9 +4196,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.646942 2 O pz 41 -0.646942 3 O pz 32 0.464696 2 O d 2 46 -0.464696 3 O d 2 57 -0.414797 4 C d -1 71 0.413446 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.080372D+00 Symmetry=a1 - MO Center= 6.8D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 3.8D-17, -8.0D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530102 5 C s 55 -1.078319 4 C pz @@ -4381,9 +4206,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.612204 3 O s 62 -0.458040 5 C s 60 -0.437981 4 C d 2 69 -0.437665 5 C pz 75 -0.379060 6 H s 77 -0.379060 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.094977D+00 Symmetry=b1 - MO Center= 2.4D-17, -2.2D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 4.5D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.700120 5 C d 1 53 -0.606338 4 C px @@ -4391,9 +4216,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.384460 2 O d 1 45 -0.384460 3 O d 1 25 0.325524 2 O px 39 0.325524 3 O px 67 0.277459 5 C px 49 -0.243129 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.116564D+00 Symmetry=b2 - MO Center= -4.5D-17, 1.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -5.7D-17, 2.4D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.102197 4 C py 24 1.580252 2 O s @@ -4401,9 +4226,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.764689 5 C d -1 75 -0.643820 6 H s 77 0.643820 7 H s 20 -0.512368 2 O s 34 0.512368 3 O s 27 0.461449 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.202160D+00 Symmetry=a1 - MO Center= 7.0D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 6.9D-17, -4.4D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.296096 4 C pz 69 0.755670 5 C pz @@ -4411,9 +4236,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.570364 5 C d 0 24 0.522470 2 O s 38 0.522470 3 O s 60 0.449141 4 C d 2 75 -0.370397 6 H s 77 -0.370397 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.473067D+00 Symmetry=a1 - MO Center= 3.4D-16, 1.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.1D-16, -3.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.063126 5 C s 52 -2.532432 4 C s @@ -4421,9 +4246,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.862022 5 C d 0 60 0.615993 4 C d 2 58 -0.505556 4 C d 0 48 0.445666 4 C s 51 -0.395230 4 C pz 24 -0.340348 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.503448D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.5D-14, 5.1D-01, r^2= 1.7D+00 + MO Center= -2.2D-16, -3.7D-14, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889724 4 C d 1 28 -0.583633 2 O d -2 @@ -4431,18 +4256,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.286301 2 O px 39 -0.286301 3 O px 53 0.200999 4 C px 49 0.185074 4 C px 17 -0.074905 1 Na d 1 7 0.068217 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665762D+00 Symmetry=a2 - MO Center= 8.2D-17, -2.3D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 9.3D-17, 1.8D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035814 4 C d -2 28 0.549300 2 O d -2 42 0.549300 3 O d -2 31 -0.421539 2 O d 1 45 0.421539 3 O d 1 25 0.252348 2 O px 39 -0.252348 3 O px 70 -0.112905 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.811176D+00 Symmetry=b2 - MO Center= -2.3D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.7D-16, 8.5D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.289180 2 O s 38 -2.289180 3 O s @@ -4450,9 +4275,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.925573 3 O pz 50 0.859786 4 C py 20 -0.834773 2 O s 34 0.834773 3 O s 26 0.820154 2 O py 40 0.820154 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944669D+00 Symmetry=a1 - MO Center= 7.5D-19, -1.4D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-17, -6.5D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.673353 4 C s 24 2.497492 2 O s @@ -4460,9 +4285,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.455377 2 O py 40 -1.455377 3 O py 48 -1.346036 4 C s 32 -0.721064 2 O d 2 46 -0.721064 3 O d 2 20 -0.709727 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001738D+00 Symmetry=b2 - MO Center= 5.5D-17, -5.2D-14, 4.7D-01, r^2= 2.1D+00 + MO Center= -7.7D-16, 4.8D-13, 4.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.880212 2 O s 38 -1.880212 3 O s @@ -4470,9 +4295,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.131076 4 C py 26 0.920385 2 O py 40 0.920385 3 O py 32 -0.615936 2 O d 2 46 0.615936 3 O d 2 68 -0.584497 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.108611D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 6.4D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.190286 4 C s 58 -0.984956 4 C d 0 @@ -4480,7 +4305,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.834905 3 O s 29 -0.749609 2 O d -1 43 0.749609 3 O d -1 27 -0.628424 2 O pz 41 -0.628424 3 O pz 48 0.621268 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -4529,7 +4354,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -4537,65 +4362,53 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 686.602824731162 0.000000000000 0.000000000000 - 0.000000000000 535.127773583242 0.000000000000 - 0.000000000000 0.000000000000 151.475051147921 - + 686.602824731447 0.000000000000 0.000000000000 + 0.000000000000 535.127773582612 0.000000000000 + 0.000000000000 0.000000000000 151.475051148835 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 1 0 0 1 -2.272169 -2.679573 0.622051 -0.214646 - + 2 2 0 0 -20.393930 -11.223937 -9.169993 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.411845 -53.224878 -52.061711 78.874745 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -6.002211 -152.861040 -139.453333 286.312162 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-2.9D-04 hess= 3.5D-05 energy= -390.212295 mode=restrict new step= 4.00 predicted energy= -390.212645 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 na 11.0000 0.00000000 0.00000000 -1.92142060 @@ -4605,41 +4418,41 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 6.0000 0.00000000 0.00000000 2.05662263 6 h 1.0000 0.00000000 -0.93280291 2.61577167 7 h 1.0000 0.00000000 0.93280291 2.61577167 - + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 171.7745149580 + Effective nuclear repulsion energy (a.u.) 171.7745149574 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.8573981526 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4654,18 +4467,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -4675,7 +4488,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -4699,7 +4512,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 106.898 angstrom**2 - molecular volume = 63.488 angstrom**3 + molecular volume = 84.359 angstrom**3 G(cav/disp) = 1.394 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -4720,7 +4533,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4738,7 +4551,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -4747,7 +4560,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4762,7 +4575,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4777,7 +4590,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4791,16 +4604,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4808,17 +4621,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -4826,247 +4639,165 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.209D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1666871644 -5.62D+02 1.73D-03 2.77D-03 10.0 + d= 0,ls=0.0,diis 1 -390.1666871645 -5.62D+02 1.73D-03 2.77D-03 4.0 1.72D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1694738239 -2.79D-03 4.30D-04 9.80D-04 10.2 + d= 0,ls=0.0,diis 2 -390.1694738240 -2.79D-03 4.30D-04 9.80D-04 4.0 4.16D-04 9.31D-04 - d= 0,ls=0.0,diis 3 -390.1698283076 -3.54D-04 1.31D-04 2.03D-04 10.4 + d= 0,ls=0.0,diis 3 -390.1698283077 -3.54D-04 1.31D-04 2.03D-04 4.1 1.24D-04 1.91D-04 - d= 0,ls=0.0,diis 4 -390.1698939735 -6.57D-05 4.21D-05 3.79D-05 10.6 + d= 0,ls=0.0,diis 4 -390.1698939736 -6.57D-05 4.21D-05 3.79D-05 4.2 4.46D-05 4.03D-05 - d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 10.8 + d= 0,ls=0.0,diis 5 -390.1699078865 -1.39D-05 1.44D-05 2.28D-06 4.2 1.14D-05 1.68D-06 - d= 0,ls=0.0,diis 6 -390.1699089153 -1.03D-06 2.25D-06 1.45D-08 10.9 + d= 0,ls=0.0,diis 6 -390.1699089154 -1.03D-06 2.25D-06 1.45D-08 4.3 2.64D-06 2.88D-08 - d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 11.1 + d= 0,ls=0.0,diis 7 -390.1699089403 -2.50D-08 6.99D-07 9.82D-10 4.4 8.34D-07 1.41D-09 - Alternative 1 - -atmefc- energy = 0.314093796631 - -elcefc- energy = -0.392751217036 - -efcefc- energy = 0.039328710202 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.039328710202 - -allefc- energy = -0.078657420405 -0.078657420405 - -ecos - energy = 0.353422506833 - Alternative 2 - -atmefc- energy = 0.314093796631 - -elcefc- energy = -0.392751217036 - -allefc- energy = -0.078657420405 - -solnrg- energy = -0.039328710202 - -ecos - energy = 0.353422506833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2092376520 -3.93D-02 1.55D-03 2.44D-03 11.4 + d= 0,ls=0.0,diis 1 -390.2092376521 -3.93D-02 1.55D-03 2.44D-03 4.5 1.55D-03 2.40D-03 - Alternative 1 - -atmefc- energy = 0.336391355788 - -elcefc- energy = -0.428534207099 - -efcefc- energy = 0.046071425655 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046071425655 - -allefc- energy = -0.092142851311 -0.092142851311 - -ecos - energy = 0.382462781444 - Alternative 2 - -atmefc- energy = 0.336391355788 - -elcefc- energy = -0.428534207099 - -allefc- energy = -0.092142851311 - -solnrg- energy = -0.046071425655 - -ecos - energy = 0.382462781444 - d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 11.6 + d= 0,ls=0.0,diis 2 -390.2123215939 -3.08D-03 3.58D-04 7.57D-04 4.6 3.41D-04 7.30D-04 - Alternative 1 - -atmefc- energy = 0.325790520753 - -elcefc- energy = -0.416922351592 - -efcefc- energy = 0.045565915419 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045565915419 - -allefc- energy = -0.091131830839 -0.091131830839 - -ecos - energy = 0.371356436173 - Alternative 2 - -atmefc- energy = 0.325790520753 - -elcefc- energy = -0.416922351592 - -allefc- energy = -0.091131830839 - -solnrg- energy = -0.045565915419 - -ecos - energy = 0.371356436173 - d= 0,ls=0.0,diis 3 -390.2125198316 -1.98D-04 1.38D-04 3.08D-04 11.9 + d= 0,ls=0.0,diis 3 -390.2125198317 -1.98D-04 1.38D-04 3.08D-04 4.7 1.34D-04 3.03D-04 - Alternative 1 - -atmefc- energy = 0.328005524169 - -elcefc- energy = -0.419730127525 - -efcefc- energy = 0.045862301678 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.045862301678 - -allefc- energy = -0.091724603356 -0.091724603356 - -ecos - energy = 0.373867825847 - Alternative 2 - -atmefc- energy = 0.328005524169 - -elcefc- energy = -0.419730127525 - -allefc- energy = -0.091724603356 - -solnrg- energy = -0.045862301678 - -ecos - energy = 0.373867825847 - d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 12.1 + d= 0,ls=0.0,diis 4 -390.2126227287 -1.03D-04 4.25D-05 3.61D-05 4.8 4.21D-05 3.58D-05 - Alternative 1 - -atmefc- energy = 0.328475824008 - -elcefc- energy = -0.420331407709 - -efcefc- energy = 0.045927791851 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045927791851 - -allefc- energy = -0.091855583701 -0.091855583701 - -ecos - energy = 0.374403615858 - Alternative 2 - -atmefc- energy = 0.328475824008 - -elcefc- energy = -0.420331407709 - -allefc- energy = -0.091855583701 - -solnrg- energy = -0.045927791851 - -ecos - energy = 0.374403615858 - d= 0,ls=0.0,diis 5 -390.2126370353 -1.43D-05 9.95D-06 1.09D-06 12.3 + d= 0,ls=0.0,diis 5 -390.2126370354 -1.43D-05 9.95D-06 1.09D-06 4.9 8.60D-06 8.96D-07 - Alternative 1 - -atmefc- energy = 0.328059122351 - -elcefc- energy = -0.419934134655 - -efcefc- energy = 0.045937506152 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.045937506152 - -allefc- energy = -0.091875012304 -0.091875012304 - -ecos - energy = 0.373996628503 - Alternative 2 - -atmefc- energy = 0.328059122351 - -elcefc- energy = -0.419934134655 - -allefc- energy = -0.091875012304 - -solnrg- energy = -0.045937506152 - -ecos - energy = 0.373996628503 - d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 12.6 + d= 0,ls=0.0,diis 6 -390.2126375442 -5.09D-07 1.31D-06 1.45D-08 5.0 1.58D-06 1.68D-08 - Total DFT energy = -390.212637544154 - One electron energy = -882.956507769287 - Coulomb energy = 363.950796517322 - Exchange-Corr. energy = -43.355437878720 - Nuclear repulsion energy = 171.774514958028 + Total DFT energy = -390.212637544185 + One electron energy = -882.956507767810 + Coulomb energy = 363.950796516560 + Exchange-Corr. energy = -43.355437878699 + Nuclear repulsion energy = 171.774514957363 - COSMO energy = 0.373996628503 + COSMO energy = 0.373996628401 Numeric. integr. density = 40.999999083549 - Total iterative time = 3.2s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.169908940273 - sol phase energy = -390.212637544154 - (electrostatic) solvation energy = 0.042728603881 ( 26.81 kcal/mol) - + gas phase energy = -390.169908940316 + sol phase energy = -390.212637544185 + (electrostatic) solvation energy = 0.042728603869 ( 26.81 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, -5.1D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, 9.8D-22, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909511D+01 Symmetry=b2 - MO Center= 2.5D-35, 5.8D-19, -2.3D-02, r^2= 1.3D+00 + MO Center= -2.1D-17, -1.6D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909504D+01 Symmetry=a1 - MO Center= -1.0D-20, 2.9D-16, -2.3D-02, r^2= 1.3D+00 + MO Center= -7.3D-22, 1.6D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703670 2 O s 33 0.703670 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027748D+01 Symmetry=a1 - MO Center= 6.6D-20, -9.4D-18, 5.8D-01, r^2= 2.8D-02 + MO Center= 6.1D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995150 4 C s 48 0.036800 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019565D+01 Symmetry=a1 - MO Center= 2.4D-22, 6.1D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.4D-21, 7.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035463 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176948D+00 Symmetry=a1 - MO Center= -4.0D-17, 3.3D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= 1.6D-17, 4.0D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026589 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111800D+00 Symmetry=a1 - MO Center= 1.1D-15, 1.0D-15, -1.8D+00, r^2= 4.3D-01 + MO Center= -1.0D-16, 1.5D-16, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.970485 1 Na pz 24 0.058359 2 O s 38 0.058359 3 O s 20 0.053759 2 O s 34 0.053759 3 O s 48 0.044006 4 C s 19 -0.026281 2 O s 33 -0.026281 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109697D+00 Symmetry=b1 - MO Center= -8.8D-16, 3.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -4.9D-17, -9.9D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995901 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108707D+00 Symmetry=b2 - MO Center= 2.2D-17, -2.9D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= -3.0D-17, 4.8D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993943 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.029960D+00 Symmetry=a1 - MO Center= 2.7D-17, 9.4D-15, 8.2D-02, r^2= 1.3D+00 + MO Center= -1.9D-16, 2.1D-14, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276855 2 O s 34 0.276855 3 O s @@ -5074,9 +4805,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.254726 4 C s 5 -0.219905 1 Na pz 47 -0.132870 4 C s 19 -0.128173 2 O s 33 -0.128173 3 O s 22 0.098950 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.382646D-01 Symmetry=b2 - MO Center= -2.3D-16, -1.0D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= 1.1D-30, -2.2D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335610 2 O s 38 -0.335610 3 O s @@ -5084,9 +4815,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.259101 4 C py 19 -0.151761 2 O s 33 0.151761 3 O s 22 0.077243 2 O py 36 0.077243 3 O py 4 0.058275 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146456D-01 Symmetry=a1 - MO Center= 1.4D-16, 7.4D-16, 1.7D+00, r^2= 1.3D+00 + MO Center= -4.2D-16, -2.7D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377352 5 C s 66 0.375222 5 C s @@ -5094,9 +4825,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.120916 4 C s 75 0.120778 6 H s 77 0.120778 7 H s 24 -0.111956 2 O s 38 -0.111956 3 O s 20 -0.093485 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.125043D-01 Symmetry=a1 - MO Center= -3.2D-17, 5.7D-16, 1.2D+00, r^2= 2.7D+00 + MO Center= 2.2D-17, 3.6D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.309330 5 C pz 48 -0.269516 4 C s @@ -5104,9 +4835,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.221739 3 O s 20 0.143719 2 O s 34 0.143719 3 O s 22 -0.134014 2 O py 36 0.134014 3 O py 66 0.134293 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.447174D-01 Symmetry=b2 - MO Center= -1.9D-16, -1.4D-14, 1.3D+00, r^2= 2.8D+00 + MO Center= -3.3D-16, -3.2D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.365883 5 C py 50 0.224743 4 C py @@ -5114,9 +4845,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.173959 2 O pz 37 0.173959 3 O pz 68 0.169618 5 C py 24 0.167578 2 O s 38 -0.167578 3 O s 22 -0.129281 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.385986D-01 Symmetry=a1 - MO Center= -4.0D-19, 1.7D-14, 5.1D-01, r^2= 2.4D+00 + MO Center= 7.7D-16, 3.2D-14, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341119 4 C pz 22 -0.304055 2 O py @@ -5124,18 +4855,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.205823 2 O s 38 0.205823 3 O s 26 -0.176637 2 O py 40 0.176637 3 O py 69 -0.125485 5 C pz 20 0.114239 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.100893D-01 Symmetry=b1 - MO Center= -1.5D-16, 6.2D-15, 3.8D-01, r^2= 1.7D+00 + MO Center= -8.8D-16, -1.1D-14, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366778 4 C px 21 0.305202 2 O px 35 0.305202 3 O px 25 0.187688 2 O px 39 0.187688 3 O px 53 0.185615 4 C px 63 0.166035 5 C px 67 0.100643 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.904833D-01 Symmetry=b2 - MO Center= -4.2D-31, -2.0D-15, 8.7D-01, r^2= 3.1D+00 + MO Center= 1.3D-15, 6.4D-16, 8.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.290124 4 C py 64 -0.283021 5 C py @@ -5143,9 +4874,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.189058 2 O pz 37 0.189058 3 O pz 75 0.161445 6 H s 77 -0.161445 7 H s 76 0.153002 6 H s 78 -0.153002 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.675222D-01 Symmetry=a1 - MO Center= -3.6D-17, 2.8D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= 2.0D-17, 1.5D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402882 2 O pz 37 0.402882 3 O pz @@ -5153,17 +4884,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.244344 5 C pz 66 -0.236948 5 C s 6 -0.184102 1 Na s 51 -0.130317 4 C pz 69 0.116562 5 C pz 76 0.099839 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.651416D-01 Symmetry=a2 - MO Center= 3.1D-16, -6.3D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= -9.4D-16, 1.5D-14, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456728 2 O px 35 -0.456728 3 O px 25 0.356349 2 O px 39 -0.356349 3 O px 56 -0.041351 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.448375D-01 Symmetry=b2 - MO Center= 1.4D-31, -3.0D-14, 7.6D-02, r^2= 2.1D+00 + MO Center= -1.1D-15, -1.9D-14, 7.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333944 2 O pz 37 0.333944 3 O pz @@ -5171,9 +4902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261857 2 O py 40 0.261857 3 O py 27 -0.226450 2 O pz 41 0.226450 3 O pz 54 0.149793 4 C py 64 -0.074627 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.323638D-01 Symmetry=b1 - MO Center= -6.0D-17, -1.3D-16, 1.7D+00, r^2= 1.9D+00 + MO Center= 6.7D-17, -6.1D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.553120 5 C px 67 0.471732 5 C px @@ -5181,9 +4912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.151067 2 O px 39 -0.151067 3 O px 7 -0.046986 1 Na px 59 -0.031655 4 C d 1 49 0.031206 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.314248D-03 Symmetry=a1 - MO Center= -1.3D-15, 6.2D-15, -2.2D+00, r^2= 9.1D+00 + MO Center= 7.6D-15, 2.2D-15, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159256 1 Na s 66 -0.202042 5 C s @@ -5191,17 +4922,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.131827 3 O s 6 -0.111815 1 Na s 9 -0.111645 1 Na pz 23 0.064855 2 O pz 37 0.064855 3 O pz 20 -0.060614 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.857008D-02 Symmetry=b1 - MO Center= 4.8D-15, 5.7D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -4.5D-15, 9.2D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.022740 1 Na px 49 -0.155584 4 C px 53 -0.155094 4 C px 3 -0.058499 1 Na px 67 0.050616 5 C px 7 -0.030040 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.932458D-02 Symmetry=b2 - MO Center= 8.6D-17, -4.5D-16, -2.0D+00, r^2= 1.5D+01 + MO Center= 2.6D-16, 2.6D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092708 1 Na py 24 0.112168 2 O s @@ -5209,9 +4940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.052825 2 O py 40 -0.052825 3 O py 50 0.052637 4 C py 22 -0.050299 2 O py 36 -0.050299 3 O py 20 0.048749 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.474705D-02 Symmetry=a1 - MO Center= -3.0D-15, -5.6D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= -3.0D-15, -2.3D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226966 1 Na pz 10 0.469162 1 Na s @@ -5219,9 +4950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.250529 5 C s 24 -0.171328 2 O s 38 -0.171328 3 O s 55 -0.135605 4 C pz 69 -0.100576 5 C pz 76 0.093359 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.308287D-02 Symmetry=b1 - MO Center= 2.5D-16, 1.2D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= -2.0D-15, 1.1D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.638459 4 C px 49 0.574879 4 C px @@ -5229,9 +4960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.343167 3 O px 21 -0.299149 2 O px 35 -0.299149 3 O px 11 0.263649 1 Na px 63 -0.228932 5 C px 7 -0.169953 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343210D-01 Symmetry=a1 - MO Center= -1.0D-15, -7.8D-16, -3.0D+00, r^2= 9.3D+00 + MO Center= 3.4D-16, 1.5D-14, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.950084 1 Na s 10 -1.682624 1 Na s @@ -5239,9 +4970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.128147 5 C s 52 0.095839 4 C s 5 0.085617 1 Na pz 76 -0.077926 6 H s 78 -0.077926 7 H s 23 0.073565 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500553D-01 Symmetry=a1 - MO Center= 1.3D-16, 2.4D-18, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.5D-16, -1.0D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.817017 5 C s 76 -1.408226 6 H s @@ -5249,9 +4980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.359324 1 Na s 13 0.261924 1 Na pz 65 0.243319 5 C pz 6 -0.184478 1 Na s 62 0.176235 5 C s 61 -0.121616 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.677610D-01 Symmetry=b2 - MO Center= -6.4D-16, 3.6D-15, 1.1D+00, r^2= 8.9D+00 + MO Center= -3.7D-16, -4.2D-15, 1.1D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.300246 6 H s 78 -1.300246 7 H s @@ -5259,9 +4990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.450323 1 Na py 64 0.344420 5 C py 54 -0.170958 4 C py 4 -0.126834 1 Na py 50 0.104533 4 C py 75 0.068453 6 H s - + Vector 30 Occ=0.000000D+00 E= 1.783991D-01 Symmetry=b1 - MO Center= -2.1D-16, -3.4D-18, -1.9D+00, r^2= 7.8D+00 + MO Center= 4.8D-15, 3.8D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384005 1 Na px 11 -0.856936 1 Na px @@ -5269,9 +5000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.105636 3 O px 21 -0.098016 2 O px 35 -0.098016 3 O px 53 0.059854 4 C px 63 0.040533 5 C px 49 0.030639 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017089D-01 Symmetry=b2 - MO Center= 5.5D-17, 4.2D-15, -6.3D-01, r^2= 1.1D+01 + MO Center= 3.3D-16, -3.1D-15, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.211174 1 Na py 76 -0.966909 6 H s @@ -5279,9 +5010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.715783 1 Na py 64 -0.261572 5 C py 4 -0.178861 1 Na py 24 0.173131 2 O s 38 -0.173131 3 O s 54 0.140163 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.325426D-01 Symmetry=a1 - MO Center= -3.0D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 + MO Center= -7.1D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.479618 1 Na pz 52 1.443193 4 C s @@ -5289,9 +5020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 1.018468 4 C pz 6 0.973307 1 Na s 13 -0.702703 1 Na pz 10 -0.537262 1 Na s 24 -0.377366 2 O s 38 -0.377366 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.822967D-01 Symmetry=a1 - MO Center= -1.1D-16, 1.7D-16, 7.0D-01, r^2= 5.9D+00 + MO Center= -6.9D-18, -1.0D-15, 7.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.731197 4 C s 69 1.850564 5 C pz @@ -5299,9 +5030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.808601 1 Na pz 6 -0.548757 1 Na s 76 -0.406442 6 H s 78 -0.406442 7 H s 13 0.377633 1 Na pz 27 -0.366126 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.779376D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.8D-13, -1.4D-01, r^2= 3.6D+00 + MO Center= 1.5D-15, -1.9D-13, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.903189 4 C pz 52 -1.613669 4 C s @@ -5309,9 +5040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.945061 5 C s 69 0.916949 5 C pz 26 0.777199 2 O py 40 -0.777199 3 O py 51 0.406271 4 C pz 9 0.336667 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.859815D-01 Symmetry=b2 - MO Center= -4.0D-29, 1.9D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= 2.4D-16, 2.0D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.621218 4 C py 24 1.586804 2 O s @@ -5319,17 +5050,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.774625 6 H s 78 0.774625 7 H s 26 0.492049 2 O py 40 0.492049 3 O py 27 0.470447 2 O pz 41 -0.470447 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.151629D-01 Symmetry=a2 - MO Center= 5.7D-16, 8.8D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 3.9D-16, 2.6D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999714 1 Na d -2 21 0.101355 2 O px 35 -0.101355 3 O px 25 0.032057 2 O px 39 -0.032057 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.214517D-01 Symmetry=b1 - MO Center= 3.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 1.2D-15, 4.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970533 1 Na d 1 53 -0.246348 4 C px @@ -5337,9 +5068,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.140301 3 O px 25 0.116428 2 O px 39 0.116428 3 O px 67 0.070371 5 C px 63 -0.035908 5 C px 31 -0.028885 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.234870D-01 Symmetry=a1 - MO Center= -2.9D-15, -5.6D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.6D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921036 1 Na d 2 55 0.859594 4 C pz @@ -5347,9 +5078,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.402158 2 O s 38 0.402158 3 O s 26 0.280090 2 O py 40 -0.280090 3 O py 51 0.263839 4 C pz 16 0.247415 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.384660D-01 Symmetry=b1 - MO Center= 1.2D-16, 7.0D-17, 1.8D+00, r^2= 2.5D+00 + MO Center= -7.4D-16, 2.6D-17, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.013749 5 C px 63 0.981589 5 C px @@ -5357,9 +5088,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.153002 1 Na px 17 -0.094137 1 Na d 1 7 -0.058557 1 Na px 21 0.045994 2 O px 35 0.045994 3 O px 73 0.026979 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.516232D-01 Symmetry=b2 - MO Center= -1.1D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.2D-16, -3.5D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.232770 1 Na d -1 54 -0.994151 4 C py @@ -5367,9 +5098,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.444372 3 O pz 23 -0.237793 2 O pz 37 0.237793 3 O pz 76 0.202844 6 H s 78 -0.202844 7 H s 24 -0.162132 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.746042D-01 Symmetry=a1 - MO Center= -1.6D-18, 4.0D-14, 6.8D-01, r^2= 6.4D+00 + MO Center= -7.2D-16, 4.3D-14, 6.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.555035 5 C pz 55 1.007960 4 C pz @@ -5377,9 +5108,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.828561 1 Na s 52 0.824777 4 C s 65 -0.648579 5 C pz 66 -0.502581 5 C s 48 -0.354286 4 C s 18 -0.314832 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.875831D-01 Symmetry=a1 - MO Center= -4.4D-16, 7.5D-15, 5.2D-02, r^2= 4.8D+00 + MO Center= -4.0D-15, 1.3D-14, 5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834514 1 Na d 0 52 -0.836501 4 C s @@ -5387,9 +5118,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 0.599444 4 C pz 65 0.553997 5 C pz 6 0.541793 1 Na s 27 0.295924 2 O pz 41 0.295924 3 O pz 48 -0.262030 4 C s - + Vector 43 Occ=0.000000D+00 E= 6.461944D-01 Symmetry=b2 - MO Center= 1.7D-17, 1.1D-14, 5.9D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, 1.4D-14, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.108190 4 C py 50 1.051940 4 C py @@ -5397,9 +5128,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 -0.276715 5 C py 22 0.251454 2 O py 36 0.251454 3 O py 76 -0.225993 6 H s 78 0.225993 7 H s 57 0.134779 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.652701D-01 Symmetry=b1 - MO Center= -3.3D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 + MO Center= -1.1D-14, -4.5D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.667293 4 C px 49 -0.913617 4 C px @@ -5407,9 +5138,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.379610 5 C px 25 -0.203045 2 O px 39 -0.203045 3 O px 7 -0.196308 1 Na px 28 -0.052565 2 O d -2 42 0.052565 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.902956D-01 Symmetry=a1 - MO Center= 1.9D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.2D-14, -2.3D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.280995 4 C s 66 1.041118 5 C s @@ -5417,9 +5148,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.434059 6 H s 77 -0.434059 7 H s 65 0.318780 5 C pz 16 -0.308013 1 Na d 0 10 -0.253197 1 Na s 13 -0.236439 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.305988D-01 Symmetry=b2 - MO Center= -1.1D-18, 2.0D-14, 2.1D+00, r^2= 3.0D+00 + MO Center= 2.6D-17, 6.5D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.559818 5 C py 54 -2.535888 4 C py @@ -5427,9 +5158,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.154667 5 C py 24 -1.114972 2 O s 38 1.114972 3 O s 27 -0.405891 2 O pz 41 0.405891 3 O pz 26 -0.310313 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.074358D-01 Symmetry=a1 - MO Center= 1.1D-16, 9.9D-14, 9.2D-01, r^2= 4.7D+00 + MO Center= 1.5D-17, 6.1D-14, 9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.348309 4 C s 55 -1.929762 4 C pz @@ -5437,9 +5168,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.162745 4 C s 6 -1.137039 1 Na s 24 -0.930214 2 O s 38 -0.930214 3 O s 76 -0.843574 6 H s 78 -0.843574 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.282719D-01 Symmetry=a1 - MO Center= 1.2D-17, -5.4D-13, 7.3D-01, r^2= 5.3D+00 + MO Center= 1.3D-16, 8.1D-16, 7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.632379 4 C pz 69 1.561744 5 C pz @@ -5447,9 +5178,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.926191 5 C s 16 0.825577 1 Na d 0 76 -0.828086 6 H s 78 -0.828086 7 H s 51 -0.681862 4 C pz 62 -0.679874 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.430651D-01 Symmetry=b2 - MO Center= 5.1D-16, 7.4D-13, 6.9D-01, r^2= 5.0D+00 + MO Center= -2.6D-15, 2.6D-13, 6.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.876168 4 C py 26 0.931874 2 O py @@ -5457,9 +5188,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.838031 3 O s 68 -0.801752 5 C py 75 -0.534351 6 H s 77 0.534351 7 H s 27 0.512220 2 O pz 41 -0.512220 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.575253D-01 Symmetry=a1 - MO Center= 9.1D-19, -2.7D-13, 4.9D-01, r^2= 4.4D+00 + MO Center= 1.8D-15, -2.9D-13, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.349568 4 C s 66 -2.144384 5 C s @@ -5467,9 +5198,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 1.092686 5 C s 24 -0.895313 2 O s 38 -0.895313 3 O s 55 -0.861486 4 C pz 76 0.606707 6 H s 78 0.606707 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.868702D-01 Symmetry=a2 - MO Center= -5.4D-16, -2.1D-14, -3.0D-02, r^2= 2.7D+00 + MO Center= 3.3D-15, -1.6D-14, -3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.812044 2 O px 39 -0.812044 3 O px @@ -5477,9 +5208,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.235494 1 Na d -2 70 -0.050970 5 C d -2 28 -0.032917 2 O d -2 42 -0.032917 3 O d -2 31 -0.025379 2 O d 1 45 0.025379 3 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.075472D+00 Symmetry=b2 - MO Center= -2.4D-16, 1.1D-13, 9.0D-01, r^2= 3.7D+00 + MO Center= -8.9D-16, 1.9D-13, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.346418 4 C py 68 -1.701935 5 C py @@ -5487,9 +5218,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.614394 6 H s 77 0.614394 7 H s 26 -0.481185 2 O py 40 -0.481185 3 O py 22 0.400874 2 O py 36 0.400874 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.083923D+00 Symmetry=a1 - MO Center= -6.9D-17, -1.4D-13, 1.1D+00, r^2= 4.1D+00 + MO Center= -1.5D-16, -2.2D-13, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.135542 5 C s 55 -4.815588 4 C pz @@ -5497,9 +5228,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.429834 5 C s 48 1.009422 4 C s 9 -0.985985 1 Na pz 6 -0.960832 1 Na s 26 -0.833362 2 O py 40 0.833362 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.113656D+00 Symmetry=b1 - MO Center= -4.2D-17, 2.2D-14, -4.2D-02, r^2= 3.0D+00 + MO Center= -5.9D-17, 1.8D-14, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.072983 2 O px 39 1.072983 3 O px @@ -5507,9 +5238,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662318 3 O px 17 0.275524 1 Na d 1 7 -0.225454 1 Na px 67 0.135202 5 C px 49 0.101289 4 C px 28 -0.064809 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.175586D+00 Symmetry=a1 - MO Center= 3.6D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 5.5D-17, -3.3D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.338469 4 C s 27 -1.305708 2 O pz @@ -5517,9 +5248,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.773646 1 Na s 9 -0.667680 1 Na pz 24 -0.594907 2 O s 38 -0.594907 3 O s 23 0.591168 2 O pz 37 0.591168 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331290D+00 Symmetry=b2 - MO Center= -5.6D-17, 2.0D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -5.1D-17, 2.4D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.504167 2 O pz 41 -1.504167 3 O pz @@ -5527,9 +5258,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.730976 1 Na d -1 23 -0.653401 2 O pz 37 0.653401 3 O pz 24 0.477586 2 O s 38 -0.477586 3 O s 68 0.477892 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.378531D+00 Symmetry=b1 - MO Center= -6.2D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= 5.4D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607207 4 C d 1 73 -0.539393 5 C d 1 @@ -5537,9 +5268,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.223568 3 O d -2 17 0.145445 1 Na d 1 63 0.115127 5 C px 49 -0.112771 4 C px 25 -0.106513 2 O px 39 -0.106513 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.444262D+00 Symmetry=a2 - MO Center= 4.0D-17, -1.2D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 2.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594297 4 C d -2 28 -0.285610 2 O d -2 @@ -5547,9 +5278,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257338 2 O d 1 45 -0.257338 3 O d 1 25 0.143575 2 O px 39 -0.143575 3 O px 14 0.096400 1 Na d -2 21 0.051056 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652259D+00 Symmetry=a2 - MO Center= 2.3D-16, 5.7D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 2.8D-16, 5.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955191 5 C d -2 28 0.136976 2 O d -2 @@ -5557,9 +5288,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.102454 2 O d 1 45 0.102454 3 O d 1 21 -0.058181 2 O px 35 0.058181 3 O px 25 0.039461 2 O px 39 -0.039461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.714187D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.5D-15, -5.4D-02, r^2= 3.1D+00 + MO Center= 1.7D-16, -1.6D-14, -5.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.262229 2 O s 38 2.262229 3 O s @@ -5567,9 +5298,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.018033 3 O s 9 -0.947508 1 Na pz 6 -0.918629 1 Na s 66 -0.901644 5 C s 26 0.798977 2 O py 40 -0.798977 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.762349D+00 Symmetry=a1 - MO Center= -2.4D-17, 6.2D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= 2.8D-17, 4.0D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.656010 4 C s 24 -1.402239 2 O s @@ -5577,9 +5308,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 0.669689 2 O s 34 0.669689 3 O s 48 -0.517210 4 C s 26 -0.486281 2 O py 40 0.486281 3 O py 55 0.485301 4 C pz - + Vector 62 Occ=0.000000D+00 E= 1.835105D+00 Symmetry=b2 - MO Center= 9.4D-19, 2.5D-13, 1.0D-01, r^2= 2.0D+00 + MO Center= 1.4D-17, 2.5D-13, 1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566759 2 O d 0 44 -0.566759 3 O d 0 @@ -5587,9 +5318,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.338224 2 O s 38 -0.338224 3 O s 15 0.304151 1 Na d -1 8 0.281354 1 Na py 22 0.269179 2 O py 36 0.269179 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.858699D+00 Symmetry=a2 - MO Center= 8.0D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 + MO Center= 8.1D-16, 1.2D-11, -6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545834 2 O d 1 45 -0.545834 3 O d 1 @@ -5597,9 +5328,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.130942 1 Na d -2 25 0.091630 2 O px 39 -0.091630 3 O px 21 -0.057994 2 O px 35 0.057994 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.862090D+00 Symmetry=b1 - MO Center= -7.7D-18, -1.2D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= 8.4D-19, -1.2D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587656 2 O d 1 45 0.587656 3 O d 1 @@ -5607,9 +5338,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.244566 3 O d -2 17 0.215366 1 Na d 1 59 0.157354 4 C d 1 7 -0.144148 1 Na px 67 0.140248 5 C px 25 0.128501 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902909D+00 Symmetry=b2 - MO Center= -6.9D-16, 3.2D-14, 8.0D-02, r^2= 2.6D+00 + MO Center= -7.0D-16, 4.4D-14, 8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.419120 4 C py 24 3.259072 2 O s @@ -5617,9 +5348,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.148174 2 O s 34 1.148174 3 O s 26 0.742635 2 O py 40 0.742635 3 O py 76 -0.534737 6 H s 78 0.534737 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.937618D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.2D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 1.3D-16, -1.3D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.309343 4 C pz 52 -2.075220 4 C s @@ -5627,9 +5358,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.884038 5 C s 9 0.764259 1 Na pz 6 0.738444 1 Na s 26 0.576701 2 O py 40 -0.576701 3 O py 30 -0.499693 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.997518D+00 Symmetry=b2 - MO Center= -1.9D-17, 3.7D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= 3.5D-17, 2.9D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.257988 4 C py 24 1.401304 2 O s @@ -5637,9 +5368,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.619432 2 O pz 41 -0.619432 3 O pz 32 0.459824 2 O d 2 46 -0.459824 3 O d 2 57 -0.423216 4 C d -1 71 0.421393 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034542D+00 Symmetry=a1 - MO Center= 8.5D-17, -2.0D-13, 1.3D+00, r^2= 2.2D+00 + MO Center= 6.9D-17, -1.8D-13, 1.3D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.665663 5 C s 55 -1.050762 4 C pz @@ -5647,9 +5378,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.596811 3 O s 69 -0.454869 5 C pz 75 -0.447143 6 H s 77 -0.447143 7 H s 62 -0.442586 5 C s 60 -0.302933 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.070253D+00 Symmetry=b1 - MO Center= 4.2D-17, -2.7D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 8.6D-18, -2.7D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.669551 5 C d 1 53 -0.589814 4 C px @@ -5657,9 +5388,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.379980 2 O d -2 42 -0.379980 3 O d -2 25 0.309681 2 O px 39 0.309681 3 O px 67 0.269583 5 C px 49 -0.239578 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115357D+00 Symmetry=b2 - MO Center= -3.0D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= 2.7D-18, 2.5D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.082024 4 C py 24 1.567081 2 O s @@ -5667,9 +5398,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.766255 5 C d -1 75 -0.640643 6 H s 77 0.640643 7 H s 20 -0.503019 2 O s 34 0.503019 3 O s 27 0.470794 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.187323D+00 Symmetry=a1 - MO Center= 6.2D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 6.3D-17, -5.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.490361 4 C pz 66 -0.893733 5 C s @@ -5677,9 +5408,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.603325 3 O s 72 -0.593004 5 C d 0 74 -0.547503 5 C d 2 60 0.520768 4 C d 2 48 0.346011 4 C s 51 0.337069 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.455413D+00 Symmetry=a1 - MO Center= 2.8D-16, -2.0D-15, 1.1D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -4.5D-17, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.916224 5 C s 52 -2.523025 4 C s @@ -5687,9 +5418,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.845470 5 C d 0 60 0.646535 4 C d 2 58 -0.528531 4 C d 0 48 0.463972 4 C s 51 -0.381398 4 C pz 65 -0.342150 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.499435D+00 Symmetry=b1 - MO Center= -1.7D-16, -3.6D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.889502 4 C d 1 28 -0.606959 2 O d -2 @@ -5697,18 +5428,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.306321 2 O px 39 -0.306321 3 O px 53 0.236542 4 C px 49 0.207385 4 C px 17 -0.076483 1 Na d 1 7 0.068169 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.672148D+00 Symmetry=a2 - MO Center= 6.1D-17, -2.9D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 8.6D-17, -2.1D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.045574 4 C d -2 28 0.550059 2 O d -2 42 0.550059 3 O d -2 31 -0.427255 2 O d 1 45 0.427255 3 O d 1 25 0.255775 2 O px 39 -0.255775 3 O px 70 -0.104522 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.821084D+00 Symmetry=b2 - MO Center= -1.1D-17, 1.5D-13, 5.3D-01, r^2= 2.0D+00 + MO Center= 5.5D-16, 1.5D-13, 5.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278055 2 O s 38 -2.278055 3 O s @@ -5716,9 +5447,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.923497 3 O pz 50 0.850877 4 C py 20 -0.836402 2 O s 34 0.836402 3 O s 26 0.810045 2 O py 40 0.810045 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.948429D+00 Symmetry=a1 - MO Center= -1.0D-17, -1.7D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -1.1D-17, -5.6D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.681007 4 C s 24 2.533525 2 O s @@ -5726,9 +5457,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.464733 2 O py 40 -1.464733 3 O py 48 -1.406308 4 C s 32 -0.724101 2 O d 2 46 -0.724101 3 O d 2 20 -0.705729 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.006005D+00 Symmetry=b2 - MO Center= 6.1D-17, -5.5D-14, 4.5D-01, r^2= 2.1D+00 + MO Center= -4.0D-16, 3.3D-13, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.935191 2 O s 38 -1.935191 3 O s @@ -5736,9 +5467,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.157156 4 C d -1 26 0.939085 2 O py 40 0.939085 3 O py 32 -0.622728 2 O d 2 46 0.622728 3 O d 2 27 0.576630 2 O pz - + Vector 78 Occ=0.000000D+00 E= 3.118930D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.6D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -2.9D-17, 5.6D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.149152 4 C s 58 -0.996060 4 C d 0 @@ -5746,70 +5477,70 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.792062 3 O s 29 -0.749764 2 O d -1 43 0.749764 3 O d -1 48 0.638272 4 C s 27 -0.634738 2 O pz 41 -0.634738 3 O pz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843700D+01 Symmetry=a1 - MO Center= -1.1D-23, 7.5D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.1D-23, 3.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909313D+01 Symmetry=b2 - MO Center= -7.0D-18, 2.2D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.2D-17, 2.8D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703720 2 O s 33 -0.703720 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909305D+01 Symmetry=a1 - MO Center= -1.1D-20, -2.2D-11, -2.3D-02, r^2= 1.3D+00 + MO Center= 1.2D-20, -2.8D-10, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703684 2 O s 33 0.703684 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027856D+01 Symmetry=a1 - MO Center= 6.3D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 3.5D-20, -1.3D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036908 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018281D+01 Symmetry=a1 - MO Center= 3.1D-21, -5.2D-19, 2.1D+00, r^2= 2.8D-02 + MO Center= 7.2D-21, -6.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033819 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.176945D+00 Symmetry=a1 - MO Center= -2.6D-17, -1.3D-19, -1.9D+00, r^2= 2.1D-01 + MO Center= 1.4D-17, 2.6D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026590 1 Na s 1 -0.246106 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.111672D+00 Symmetry=a1 - MO Center= 8.0D-16, 1.1D-15, -1.8D+00, r^2= 4.1D-01 + MO Center= 3.3D-16, -1.2D-15, -1.8D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.972178 1 Na pz 24 0.056022 2 O s 38 0.056022 3 O s 20 0.051235 2 O s 34 0.051235 3 O s 48 0.042527 4 C s 19 -0.025176 2 O s 33 -0.025176 3 O s - + Vector 8 Occ=1.000000D+00 E=-1.109659D+00 Symmetry=b1 - MO Center= -5.7D-16, 5.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -4.2D-16, -9.7D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995899 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.108705D+00 Symmetry=b2 - MO Center= -6.9D-29, -5.7D-16, -1.9D+00, r^2= 2.5D-01 + MO Center= 6.6D-17, 4.2D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994015 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.026652D+00 Symmetry=a1 - MO Center= 2.4D-17, 1.3D-14, 8.5D-02, r^2= 1.2D+00 + MO Center= -7.0D-17, -1.2D-14, 8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.275599 2 O s 34 0.275599 3 O s @@ -5817,9 +5548,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.257801 4 C s 5 -0.212434 1 Na pz 47 -0.133992 4 C s 19 -0.127971 2 O s 33 -0.127971 3 O s 22 0.099795 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.338813D-01 Symmetry=b2 - MO Center= -2.6D-16, -1.5D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= 5.2D-16, 1.3D-14, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.334218 2 O s 38 -0.334218 3 O s @@ -5827,9 +5558,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.261789 4 C py 19 -0.151328 2 O s 33 0.151328 3 O s 22 0.077726 2 O py 36 0.077726 3 O py 4 0.056973 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818496D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.8D-15, 1.7D+00, r^2= 1.4D+00 + MO Center= 3.9D-16, 1.9D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356360 5 C s 66 0.310421 5 C s @@ -5837,9 +5568,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.140577 4 C s 75 0.126611 6 H s 77 0.126611 7 H s 24 -0.116911 2 O s 38 -0.116911 3 O s 52 0.109350 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.045524D-01 Symmetry=a1 - MO Center= 7.0D-17, 2.5D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -1.1D-16, -1.0D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.288631 5 C pz 48 0.269952 4 C s @@ -5847,9 +5578,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.227375 3 O s 20 -0.144941 2 O s 22 0.144971 2 O py 34 -0.144941 3 O s 36 -0.144971 3 O py 75 -0.142006 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.381955D-01 Symmetry=b2 - MO Center= -1.8D-16, 1.6D-14, 1.2D+00, r^2= 2.9D+00 + MO Center= 1.1D-30, -1.0D-15, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.336723 5 C py 50 0.242199 4 C py @@ -5857,9 +5588,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.180850 2 O s 38 -0.180850 3 O s 75 -0.173265 6 H s 77 0.173265 7 H s 68 0.144544 5 C py 22 -0.142915 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.347984D-01 Symmetry=a1 - MO Center= -5.5D-17, -1.9D-14, 5.7D-01, r^2= 2.4D+00 + MO Center= -3.2D-16, 4.9D-15, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.347894 4 C pz 22 -0.298148 2 O py @@ -5867,9 +5598,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.199803 2 O s 38 0.199803 3 O s 26 -0.174254 2 O py 40 0.174254 3 O py 69 -0.124740 5 C pz 20 0.109417 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.966559D-01 Symmetry=b1 - MO Center= -2.5D-16, -2.8D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 3.7D-16, 4.3D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382746 4 C px 21 0.311812 2 O px @@ -5877,9 +5608,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 0.194394 2 O px 39 0.194394 3 O px 63 0.085706 5 C px 67 0.047682 5 C px 7 0.025066 1 Na px - + Vector 17 Occ=1.000000D+00 E=-3.864432D-01 Symmetry=b2 - MO Center= -6.7D-16, -1.3D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= 1.2D-15, -2.5D-15, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.294305 5 C py 50 0.276154 4 C py @@ -5887,9 +5618,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 0.178602 6 H s 77 -0.178602 7 H s 23 -0.176344 2 O pz 37 0.176344 3 O pz 76 0.175446 6 H s 78 -0.175446 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619821D-01 Symmetry=a1 - MO Center= -2.6D-16, 1.1D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -1.2D-16, -7.7D-16, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402527 2 O pz 37 0.402527 3 O pz @@ -5897,17 +5628,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.240299 5 C pz 66 -0.225464 5 C s 6 -0.189302 1 Na s 51 -0.148243 4 C pz 69 0.107861 5 C pz 76 0.096998 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.503680D-01 Symmetry=a2 - MO Center= 7.3D-16, 3.2D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= -4.2D-15, -3.6D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452068 2 O px 35 -0.452068 3 O px 25 0.361040 2 O px 39 -0.361040 3 O px 56 -0.042664 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.427762D-01 Symmetry=b2 - MO Center= 3.1D-16, -1.2D-14, 7.9D-02, r^2= 2.1D+00 + MO Center= 1.7D-15, -3.0D-15, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333066 2 O pz 37 0.333066 3 O pz @@ -5915,9 +5646,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.262110 2 O py 40 0.262110 3 O py 27 -0.226539 2 O pz 41 0.226539 3 O pz 54 0.149494 4 C py 64 -0.073359 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.955222D-02 Symmetry=b1 - MO Center= 4.1D-17, -2.1D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= 2.8D-14, -5.4D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.492251 5 C px 63 0.453291 5 C px @@ -5925,9 +5656,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.180922 2 O px 39 -0.180922 3 O px 49 0.160302 4 C px 53 0.103505 4 C px 7 -0.085867 1 Na px 59 -0.034699 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-2.977825D-03 Symmetry=a1 - MO Center= 2.2D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= -1.6D-14, 1.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.159007 1 Na s 2 -0.196436 1 Na s @@ -5935,17 +5666,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130482 3 O s 6 -0.113099 1 Na s 9 -0.112641 1 Na pz 23 0.067454 2 O pz 37 0.067454 3 O pz 20 -0.059374 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.888059D-02 Symmetry=b1 - MO Center= -1.4D-14, 5.0D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= -2.2D-15, 9.8D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032196 1 Na px 49 -0.134189 4 C px 53 -0.130399 4 C px 3 -0.057036 1 Na px 67 0.055203 5 C px 7 -0.039482 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.939366D-02 Symmetry=b2 - MO Center= -3.5D-16, -1.1D-14, -2.0D+00, r^2= 1.5D+01 + MO Center= 3.6D-16, -4.2D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.092783 1 Na py 24 0.112484 2 O s @@ -5953,9 +5684,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 -0.053222 2 O py 40 -0.053222 3 O py 50 0.052882 4 C py 22 -0.050381 2 O py 36 -0.050381 3 O py 20 0.048762 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.548531D-02 Symmetry=a1 - MO Center= -8.8D-15, -2.5D-15, -1.5D+00, r^2= 1.6D+01 + MO Center= -1.1D-14, 2.7D-14, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.231633 1 Na pz 10 0.484431 1 Na s @@ -5963,9 +5694,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.247157 5 C s 24 -0.174297 2 O s 38 -0.174297 3 O s 55 -0.133554 4 C pz 69 -0.091795 5 C pz 76 0.078679 6 H s - + Vector 26 Occ=0.000000D+00 E= 1.057927D-01 Symmetry=b1 - MO Center= -2.3D-15, 1.2D-15, 7.3D-01, r^2= 2.7D+00 + MO Center= 8.9D-15, -1.6D-16, 7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627099 4 C px 49 0.559638 4 C px @@ -5973,9 +5704,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.330235 3 O px 21 -0.277157 2 O px 35 -0.277157 3 O px 63 -0.267667 5 C px 11 0.230610 1 Na px 7 -0.156972 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.343975D-01 Symmetry=a1 - MO Center= 2.7D-15, 6.2D-16, -3.0D+00, r^2= 9.2D+00 + MO Center= -4.3D-15, 1.4D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.948365 1 Na s 10 -1.684767 1 Na s @@ -5983,9 +5714,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.118771 5 C s 5 0.086474 1 Na pz 52 0.084573 4 C s 23 0.073462 2 O pz 37 0.073462 3 O pz 27 0.071836 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615243D-01 Symmetry=a1 - MO Center= 3.8D-17, -4.1D-17, 2.4D+00, r^2= 4.7D+00 + MO Center= 2.1D-15, -4.3D-14, 2.4D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.722571 5 C s 76 -1.432732 6 H s @@ -5993,9 +5724,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.300012 1 Na s 65 0.259027 5 C pz 13 0.217458 1 Na pz 62 0.175499 5 C s 9 0.173320 1 Na pz 55 0.135661 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.708482D-01 Symmetry=b2 - MO Center= -3.2D-16, 3.2D-15, 8.0D-01, r^2= 9.6D+00 + MO Center= 3.4D-16, 2.8D-14, 8.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.232002 6 H s 78 -1.232002 7 H s @@ -6003,9 +5734,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.502798 1 Na py 64 0.324645 5 C py 54 -0.162386 4 C py 4 -0.139578 1 Na py 50 0.106302 4 C py 24 0.080579 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.791256D-01 Symmetry=b1 - MO Center= 2.4D-16, 1.1D-16, -1.9D+00, r^2= 7.7D+00 + MO Center= -6.0D-15, 2.8D-16, -1.9D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384667 1 Na px 11 -0.857051 1 Na px @@ -6013,9 +5744,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.108136 3 O px 21 -0.099498 2 O px 35 -0.099498 3 O px 53 0.055986 4 C px 63 0.040941 5 C px 49 0.029783 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.037077D-01 Symmetry=b2 - MO Center= -3.7D-16, 2.5D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -3.6D-18, 1.3D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.147773 1 Na py 76 -1.064467 6 H s @@ -6023,9 +5754,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.679693 1 Na py 64 -0.285512 5 C py 4 -0.169018 1 Na py 24 0.166603 2 O s 38 -0.166603 3 O s 54 0.151630 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.377499D-01 Symmetry=a1 - MO Center= -3.4D-16, -1.2D-14, -8.7D-01, r^2= 8.2D+00 + MO Center= 3.8D-15, -7.2D-15, -8.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.535012 1 Na pz 66 -1.315928 5 C s @@ -6033,9 +5764,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.888540 4 C pz 69 0.843534 5 C pz 13 -0.751976 1 Na pz 10 -0.589112 1 Na s 24 -0.372719 2 O s 38 -0.372719 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.886067D-01 Symmetry=a1 - MO Center= -6.6D-17, -5.3D-16, 9.8D-01, r^2= 5.2D+00 + MO Center= -2.0D-15, -1.1D-16, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.934221 4 C s 69 1.932147 5 C pz @@ -6043,9 +5774,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.673715 1 Na pz 6 -0.445617 1 Na s 27 -0.366501 2 O pz 41 -0.366501 3 O pz 76 -0.341458 6 H s 78 -0.341458 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.786102D-01 Symmetry=a1 - MO Center= -4.6D-17, -1.3D-13, -1.4D-01, r^2= 3.7D+00 + MO Center= -3.8D-16, -1.8D-13, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.929530 4 C pz 52 -1.549949 4 C s @@ -6053,9 +5784,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.982699 5 C s 69 0.948111 5 C pz 26 0.772212 2 O py 40 -0.772212 3 O py 51 0.407542 4 C pz 9 0.336853 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.870243D-01 Symmetry=b2 - MO Center= 6.9D-18, 1.4D-13, 6.7D-01, r^2= 4.6D+00 + MO Center= 5.4D-18, 1.9D-13, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.632970 4 C py 24 1.593674 2 O s @@ -6063,17 +5794,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.792857 6 H s 78 0.792857 7 H s 26 0.493062 2 O py 40 0.493062 3 O py 27 0.470556 2 O pz 41 -0.470556 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.154609D-01 Symmetry=a2 - MO Center= 6.8D-16, 6.7D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= -1.5D-16, -9.4D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.000283 1 Na d -2 21 0.100750 2 O px 35 -0.100750 3 O px 25 0.035054 2 O px 39 -0.035054 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.223262D-01 Symmetry=b1 - MO Center= -5.9D-15, 4.0D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.6D-15, 4.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970005 1 Na d 1 53 -0.252198 4 C px @@ -6081,9 +5812,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.141445 3 O px 25 0.121415 2 O px 39 0.121415 3 O px 67 0.053348 5 C px 31 -0.028601 2 O d 1 45 -0.028601 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.238645D-01 Symmetry=a1 - MO Center= 6.5D-15, -9.7D-15, -1.5D+00, r^2= 4.3D+00 + MO Center= 1.8D-15, -6.8D-15, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.919423 1 Na d 2 55 0.889693 4 C pz @@ -6091,9 +5822,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.413590 2 O s 38 0.413590 3 O s 26 0.288237 2 O py 40 -0.288237 3 O py 51 0.271511 4 C pz 16 0.244786 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.521790D-01 Symmetry=b2 - MO Center= 2.5D-16, -3.0D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -1.6D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.233598 1 Na d -1 54 -1.008026 4 C py @@ -6101,9 +5832,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.447654 3 O pz 23 -0.238658 2 O pz 37 0.238658 3 O pz 76 0.213792 6 H s 78 -0.213792 7 H s 24 -0.168255 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.785956D-01 Symmetry=a1 - MO Center= -1.5D-16, 4.7D-14, -5.9D-01, r^2= 5.8D+00 + MO Center= -1.8D-15, 3.8D-14, -5.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.170441 1 Na pz 16 1.119667 1 Na d 0 @@ -6111,9 +5842,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.894888 4 C pz 66 -0.463565 5 C s 48 -0.427880 4 C s 52 0.408884 4 C s 65 -0.380878 5 C pz 18 -0.376062 1 Na d 2 - + Vector 41 Occ=0.000000D+00 E= 5.916219D-01 Symmetry=b1 - MO Center= -2.6D-16, -1.9D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -5.7D-16, -1.6D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.890168 5 C px 67 -0.698662 5 C px @@ -6121,9 +5852,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.206649 1 Na d 1 11 0.145949 1 Na px 25 0.059641 2 O px 39 0.059641 3 O px 21 0.058198 2 O px 35 0.058198 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.963397D-01 Symmetry=a1 - MO Center= -2.4D-17, 8.7D-15, 1.3D+00, r^2= 3.5D+00 + MO Center= 1.0D-14, 6.4D-15, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.294604 5 C pz 52 0.981479 4 C s @@ -6131,9 +5862,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.501387 4 C pz 16 -0.415952 1 Na d 0 9 -0.260933 1 Na pz 75 -0.257733 6 H s 77 -0.257733 7 H s 27 -0.185977 2 O pz - + Vector 43 Occ=0.000000D+00 E= 6.462569D-01 Symmetry=b2 - MO Center= -9.6D-17, 8.1D-15, 5.9D-01, r^2= 1.7D+00 + MO Center= -6.7D-17, 6.8D-15, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.142810 4 C py 50 1.052402 4 C py @@ -6141,9 +5872,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.252142 2 O py 36 0.252142 3 O py 68 -0.243100 5 C py 76 -0.210182 6 H s 78 0.210182 7 H s 57 0.135529 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.791898D-01 Symmetry=b1 - MO Center= -1.6D-16, -4.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -1.0D-14, -2.6D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.545176 4 C px 67 -1.117185 5 C px @@ -6151,9 +5882,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.348633 1 Na d 1 7 -0.197740 1 Na px 25 -0.197539 2 O px 39 -0.197539 3 O px 59 -0.048063 4 C d 1 28 -0.045188 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.048076D-01 Symmetry=a1 - MO Center= 4.6D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 4.6D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.489125 4 C s 48 -0.991483 4 C s @@ -6161,9 +5892,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.444141 6 H s 77 -0.444141 7 H s 16 -0.328995 1 Na d 0 65 0.291353 5 C pz 10 -0.252388 1 Na s 13 -0.230623 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.403626D-01 Symmetry=b2 - MO Center= -1.9D-17, 4.1D-15, 2.1D+00, r^2= 2.9D+00 + MO Center= 8.4D-17, 1.5D-14, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.531363 5 C py 54 -2.494234 4 C py @@ -6171,9 +5902,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.162552 5 C py 24 -1.096040 2 O s 38 1.096040 3 O s 27 -0.404847 2 O pz 41 0.404847 3 O pz 26 -0.307949 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.109657D-01 Symmetry=a1 - MO Center= 1.0D-16, 5.4D-14, 4.7D-01, r^2= 4.8D+00 + MO Center= 1.8D-15, 5.3D-14, 4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.361349 4 C s 55 -2.556814 4 C pz @@ -6181,9 +5912,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 1.261101 5 C s 48 -1.171922 4 C s 24 -1.035602 2 O s 38 -1.035602 3 O s 16 -0.920817 1 Na d 0 76 -0.651953 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.349876D-01 Symmetry=a1 - MO Center= 7.1D-18, 8.5D-16, 9.7D-01, r^2= 5.0D+00 + MO Center= -1.1D-17, -1.4D-14, 9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.155032 4 C pz 69 1.675332 5 C pz @@ -6191,9 +5922,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.029765 1 Na s 9 1.011369 1 Na pz 76 -0.833824 6 H s 78 -0.833824 7 H s 16 0.640217 1 Na d 0 51 -0.626620 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.442580D-01 Symmetry=b2 - MO Center= 1.2D-16, 1.9D-13, 6.8D-01, r^2= 5.0D+00 + MO Center= -3.0D-16, 2.7D-13, 6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.880975 4 C py 26 0.935983 2 O py @@ -6201,9 +5932,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.843749 3 O s 68 -0.811106 5 C py 75 -0.532053 6 H s 77 0.532053 7 H s 27 0.515285 2 O pz 41 -0.515285 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.662682D-01 Symmetry=a1 - MO Center= 6.4D-17, -2.0D-13, 6.1D-01, r^2= 4.6D+00 + MO Center= 5.9D-17, -2.8D-13, 6.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.875696 4 C s 55 -1.623218 4 C pz @@ -6211,9 +5942,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.185720 3 O py 62 1.108873 5 C s 24 -0.935310 2 O s 38 -0.935310 3 O s 76 0.710097 6 H s 78 0.710097 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.941566D-01 Symmetry=a2 - MO Center= 5.0D-16, -2.0D-14, -3.1D-02, r^2= 2.7D+00 + MO Center= 1.4D-15, -1.4D-14, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.810281 2 O px 39 -0.810281 3 O px @@ -6221,9 +5952,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.233274 1 Na d -2 70 -0.045503 5 C d -2 28 -0.033398 2 O d -2 42 -0.033398 3 O d -2 56 0.025883 4 C d -2 31 -0.025217 2 O d 1 - + Vector 52 Occ=0.000000D+00 E= 1.077419D+00 Symmetry=b2 - MO Center= -6.3D-16, 8.9D-14, 9.1D-01, r^2= 3.7D+00 + MO Center= -3.7D-16, -2.1D-14, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.367556 4 C py 68 -1.724534 5 C py @@ -6231,9 +5962,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.614912 6 H s 77 0.614912 7 H s 26 -0.475976 2 O py 40 -0.475976 3 O py 22 0.400291 2 O py 36 0.400291 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.097923D+00 Symmetry=a1 - MO Center= 8.3D-17, -1.2D-13, 1.3D+00, r^2= 3.9D+00 + MO Center= -2.3D-19, -1.2D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.257697 5 C s 55 -4.645901 4 C pz @@ -6241,9 +5972,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.543389 5 C s 48 0.995783 4 C s 9 -0.939073 1 Na pz 6 -0.923659 1 Na s 26 -0.755662 2 O py 40 0.755662 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.121319D+00 Symmetry=b1 - MO Center= -7.2D-17, 2.2D-14, -4.5D-02, r^2= 3.0D+00 + MO Center= -3.7D-17, 1.5D-14, -4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.073041 2 O px 39 1.073041 3 O px @@ -6251,9 +5982,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664694 3 O px 17 0.271295 1 Na d 1 7 -0.223502 1 Na px 67 0.133017 5 C px 49 0.102517 4 C px 28 -0.066943 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179399D+00 Symmetry=a1 - MO Center= 7.3D-17, -1.0D-14, 1.1D-01, r^2= 3.5D+00 + MO Center= 4.1D-17, -1.2D-14, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.323870 4 C s 27 -1.308431 2 O pz @@ -6261,9 +5992,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.779232 1 Na s 9 -0.673984 1 Na pz 23 0.592593 2 O pz 37 0.592593 3 O pz 24 -0.588779 2 O s 38 -0.588779 3 O s - + Vector 56 Occ=0.000000D+00 E= 1.333375D+00 Symmetry=b2 - MO Center= 2.6D-18, 1.1D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -4.3D-17, 1.2D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.501871 2 O pz 41 -1.501871 3 O pz @@ -6271,9 +6002,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.729242 1 Na d -1 23 -0.653288 2 O pz 37 0.653288 3 O pz 68 0.497337 5 C py 24 0.474737 2 O s 38 -0.474737 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.401659D+00 Symmetry=b1 - MO Center= 3.0D-17, 9.7D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= 2.2D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.627944 4 C d 1 73 -0.502772 5 C d 1 @@ -6281,9 +6012,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.233717 3 O d -2 17 0.150538 1 Na d 1 63 0.122618 5 C px 49 -0.113915 4 C px 7 -0.079249 1 Na px 25 -0.079025 2 O px - + Vector 58 Occ=0.000000D+00 E= 1.449134D+00 Symmetry=a2 - MO Center= 9.9D-17, -3.6D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 7.3D-18, -3.9D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.604075 4 C d -2 28 -0.291428 2 O d -2 @@ -6291,9 +6022,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.262407 3 O d 1 70 0.212769 5 C d -2 25 0.140178 2 O px 39 -0.140178 3 O px 14 0.096185 1 Na d -2 21 0.057421 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711434D+00 Symmetry=a2 - MO Center= 9.8D-17, 4.5D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 9.1D-17, 4.4D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.970706 5 C d -2 28 0.124625 2 O d -2 @@ -6301,9 +6032,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082596 3 O d 1 56 -0.069011 4 C d -2 21 -0.051995 2 O px 35 0.051995 3 O px 25 0.046461 2 O px 39 -0.046461 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.723947D+00 Symmetry=a1 - MO Center= 1.2D-16, -3.2D-14, -1.6D-01, r^2= 3.0D+00 + MO Center= 8.1D-17, 1.3D-14, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456360 2 O s 38 2.456360 3 O s @@ -6311,9 +6042,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.102362 3 O s 9 -0.941042 1 Na pz 66 -0.924220 5 C s 6 -0.915840 1 Na s 26 0.872274 2 O py 40 -0.872274 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.770512D+00 Symmetry=a1 - MO Center= 1.1D-17, 7.9D-14, 6.0D-01, r^2= 2.0D+00 + MO Center= -2.1D-17, 6.5D-14, 6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.642281 4 C s 66 -1.207207 5 C s @@ -6321,9 +6052,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.793977 4 C pz 48 -0.580316 4 C s 20 0.535108 2 O s 34 0.535108 3 O s 27 -0.411235 2 O pz 41 -0.411235 3 O pz - + Vector 62 Occ=0.000000D+00 E= 1.836700D+00 Symmetry=b2 - MO Center= 2.3D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 1.0D-17, 2.3D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565049 2 O d 0 44 -0.565049 3 O d 0 @@ -6331,9 +6062,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.375014 2 O s 38 -0.375014 3 O s 15 0.302821 1 Na d -1 8 0.279659 1 Na py 22 0.272013 2 O py 36 0.272013 3 O py - + Vector 63 Occ=0.000000D+00 E= 1.863342D+00 Symmetry=a2 - MO Center= 7.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 + MO Center= 8.3D-16, 3.1D-12, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546506 2 O d 1 45 -0.546506 3 O d 1 @@ -6341,9 +6072,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.130673 1 Na d -2 25 0.091338 2 O px 39 -0.091338 3 O px 21 -0.057887 2 O px 35 0.057887 3 O px 70 -0.028346 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.876520D+00 Symmetry=b1 - MO Center= -3.6D-18, -3.1D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -3.8D-17, -3.1D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614394 2 O d 1 45 0.614394 3 O d 1 @@ -6351,9 +6082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.218872 3 O d -2 17 0.213813 1 Na d 1 7 -0.144201 1 Na px 67 0.121708 5 C px 59 0.112888 4 C d 1 25 0.109009 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.904819D+00 Symmetry=b2 - MO Center= -7.0D-16, 3.7D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -7.2D-16, 6.5D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.407331 4 C py 24 3.249152 2 O s @@ -6361,9 +6092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.146959 2 O s 34 1.146959 3 O s 26 0.741486 2 O py 40 0.741486 3 O py 76 -0.535249 6 H s 78 0.535249 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.943248D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.9D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= 9.0D-17, -1.8D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.238559 4 C pz 52 2.108001 4 C s @@ -6371,9 +6102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.773524 1 Na pz 66 0.774632 5 C s 6 -0.747337 1 Na s 26 -0.561897 2 O py 40 0.561897 3 O py 30 0.514665 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001829D+00 Symmetry=b2 - MO Center= -9.8D-18, -1.2D-13, 3.1D-01, r^2= 2.2D+00 + MO Center= -4.8D-18, -4.8D-14, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.287592 4 C py 24 1.425568 2 O s @@ -6381,9 +6112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.627094 2 O pz 41 -0.627094 3 O pz 32 0.463221 2 O d 2 46 -0.463221 3 O d 2 57 -0.419812 4 C d -1 71 0.409818 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.078844D+00 Symmetry=a1 - MO Center= 4.6D-17, -8.4D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 9.4D-17, -8.8D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.499846 5 C s 55 -1.021466 4 C pz @@ -6391,9 +6122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.598629 3 O s 62 -0.456796 5 C s 60 -0.414521 4 C d 2 75 -0.394021 6 H s 77 -0.394021 7 H s 69 -0.386121 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.095356D+00 Symmetry=b1 - MO Center= 4.6D-18, -2.2D-14, 8.5D-01, r^2= 2.3D+00 + MO Center= 2.9D-17, -2.3D-14, 8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701338 5 C d 1 53 -0.601326 4 C px @@ -6401,9 +6132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.394257 2 O d 1 45 -0.394257 3 O d 1 25 0.323924 2 O px 39 0.323924 3 O px 67 0.274606 5 C px 49 -0.245121 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121810D+00 Symmetry=b2 - MO Center= -3.5D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -4.2D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.061501 4 C py 24 1.554336 2 O s @@ -6411,9 +6142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.768875 5 C d -1 75 -0.639247 6 H s 77 0.639247 7 H s 20 -0.504346 2 O s 34 0.504346 3 O s 27 0.466234 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.194703D+00 Symmetry=a1 - MO Center= 7.3D-17, -5.3D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 5.9D-17, -6.0D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.404582 4 C pz 69 0.815122 5 C pz @@ -6421,9 +6152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.578693 5 C d 0 24 0.552420 2 O s 38 0.552420 3 O s 60 0.470822 4 C d 2 51 0.340883 4 C pz 75 -0.340453 6 H s - + Vector 72 Occ=0.000000D+00 E= 2.474332D+00 Symmetry=a1 - MO Center= 3.2D-16, -1.6D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.1D-16, -2.4D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.991307 5 C s 52 -2.485310 4 C s @@ -6431,9 +6162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.859102 5 C d 0 60 0.628278 4 C d 2 58 -0.505714 4 C d 0 48 0.440643 4 C s 51 -0.375893 4 C pz 65 -0.329041 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.509954D+00 Symmetry=b1 - MO Center= -2.0D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -1.9D-16, -3.6D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890039 4 C d 1 28 -0.595119 2 O d -2 @@ -6441,18 +6172,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.296462 2 O px 39 -0.296462 3 O px 53 0.218859 4 C px 49 0.199513 4 C px 17 -0.075983 1 Na d 1 7 0.067858 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.674223D+00 Symmetry=a2 - MO Center= 5.1D-17, 1.0D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 7.1D-17, -5.0D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.043681 4 C d -2 28 0.550768 2 O d -2 42 0.550768 3 O d -2 31 -0.427617 2 O d 1 45 0.427617 3 O d 1 25 0.255210 2 O px 39 -0.255210 3 O px 70 -0.109755 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.823814D+00 Symmetry=b2 - MO Center= -1.4D-17, 1.0D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -5.7D-16, 7.6D-14, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.281844 2 O s 38 -2.281844 3 O s @@ -6460,9 +6191,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.923702 3 O pz 50 0.854295 4 C py 20 -0.837386 2 O s 34 0.837386 3 O s 26 0.812366 2 O py 40 0.812366 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.950124D+00 Symmetry=a1 - MO Center= -9.6D-19, -5.5D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -5.2D-18, -5.1D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.676883 4 C s 24 2.532831 2 O s @@ -6470,9 +6201,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.464170 2 O py 40 -1.464170 3 O py 48 -1.408685 4 C s 32 -0.724745 2 O d 2 46 -0.724745 3 O d 2 20 -0.706139 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.007692D+00 Symmetry=b2 - MO Center= 5.9D-17, 3.8D-13, 4.6D-01, r^2= 2.1D+00 + MO Center= -1.1D-16, 3.6D-13, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.928661 2 O s 38 -1.928661 3 O s @@ -6480,9 +6211,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.156522 4 C d -1 26 0.936621 2 O py 40 0.936621 3 O py 32 -0.622165 2 O d 2 46 0.622165 3 O d 2 68 -0.578765 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.120189D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.3D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 3.4D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.133788 4 C s 58 -0.998059 4 C d 0 @@ -6490,7 +6221,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.788077 3 O s 29 -0.748377 2 O d -1 43 0.748377 3 O d -1 27 -0.633456 2 O pz 41 -0.633456 3 O pz 48 0.635530 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -6539,7 +6270,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7544 (Exact = 0.7500) - + center of mass -------------- @@ -6547,44 +6278,32 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 694.323610244039 0.000000000000 0.000000000000 - 0.000000000000 545.227040938562 0.000000000000 - 0.000000000000 0.000000000000 149.096569305477 - + 694.323610245171 0.000000000000 0.000000000000 + 0.000000000000 545.227040936034 0.000000000000 + 0.000000000000 0.000000000000 149.096569309137 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -2.338972 -2.409709 0.928135 -0.857398 - + 2 2 0 0 -20.386367 -11.226523 -9.159843 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 2 0 2 0 -26.358008 -52.565931 -51.446033 77.653956 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.651000 -155.482429 -141.911108 291.742538 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -6602,7 +6321,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6611,7 +6330,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6626,7 +6345,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6641,7 +6360,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6650,12 +6369,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -6674,19 +6393,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.886453 0.000000 0.000000 -0.000280 6 h 0.000000 -1.762742 4.943092 0.000000 -0.000524 0.001846 7 h 0.000000 1.762742 4.943092 0.000000 0.000524 0.001846 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.79 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.79 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 14.9 +@ 1 -390.21263754 -6.0D-04 0.00642 0.00228 0.02316 0.07431 5.7 @@ -6695,7 +6414,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.20335 -0.00508 @@ -6730,27 +6449,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -6765,18 +6484,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -6786,7 +6505,7 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- @@ -6810,7 +6529,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.215 angstrom**2 - molecular volume = 63.675 angstrom**3 + molecular volume = 84.437 angstrom**3 G(cav/disp) = 1.396 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -6831,7 +6550,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6849,7 +6568,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -6858,7 +6577,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -6873,7 +6592,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6888,7 +6607,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6902,16 +6621,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6919,17 +6638,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -6937,244 +6656,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 14.9 - Time prior to 1st pass: 15.0 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.207D+05 #integrals = 1.265D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1665849625 -5.61D+02 1.76D-03 2.62D-03 15.5 + d= 0,ls=0.0,diis 1 -390.1665849624 -5.61D+02 1.76D-03 2.62D-03 5.9 1.76D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 15.7 + d= 0,ls=0.0,diis 2 -390.1692529316 -2.67D-03 4.54D-04 1.21D-03 6.0 4.38D-04 1.15D-03 - d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 15.9 + d= 0,ls=0.0,diis 3 -390.1696835409 -4.31D-04 1.37D-04 2.31D-04 6.1 1.33D-04 2.29D-04 - d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 16.1 + d= 0,ls=0.0,diis 4 -390.1697562598 -7.27D-05 4.76D-05 4.85D-05 6.1 4.63D-05 4.75D-05 - d= 0,ls=0.0,diis 5 -390.1697741840 -1.79D-05 1.26D-05 1.74D-06 16.3 + d= 0,ls=0.0,diis 5 -390.1697741839 -1.79D-05 1.26D-05 1.74D-06 6.2 1.16D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 16.5 + d= 0,ls=0.0,diis 6 -390.1697750191 -8.35D-07 1.98D-06 1.52D-08 6.3 2.00D-06 1.39D-08 - Alternative 1 - -atmefc- energy = 0.323723157561 - -elcefc- energy = -0.403459203017 - -efcefc- energy = 0.039868022728 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.039868022728 - -allefc- energy = -0.079736045456 -0.079736045456 - -ecos - energy = 0.363591180289 - Alternative 2 - -atmefc- energy = 0.323723157561 - -elcefc- energy = -0.403459203017 - -allefc- energy = -0.079736045456 - -solnrg- energy = -0.039868022728 - -ecos - energy = 0.363591180289 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2096430528 -3.99D-02 1.56D-03 2.46D-03 16.8 + d= 0,ls=0.0,diis 1 -390.2096430527 -3.99D-02 1.56D-03 2.46D-03 6.4 1.56D-03 2.42D-03 - Alternative 1 - -atmefc- energy = 0.347024870071 - -elcefc- energy = -0.440460097060 - -efcefc- energy = 0.046717613495 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046717613495 - -allefc- energy = -0.093435226989 -0.093435226989 - -ecos - energy = 0.393742483565 - Alternative 2 - -atmefc- energy = 0.347024870071 - -elcefc- energy = -0.440460097060 - -allefc- energy = -0.093435226989 - -solnrg- energy = -0.046717613495 - -ecos - energy = 0.393742483565 - d= 0,ls=0.0,diis 2 -390.2127706372 -3.13D-03 3.61D-04 7.85D-04 17.0 + d= 0,ls=0.0,diis 2 -390.2127706371 -3.13D-03 3.61D-04 7.85D-04 6.5 3.44D-04 7.57D-04 - Alternative 1 - -atmefc- energy = 0.336117843091 - -elcefc- energy = -0.428511928136 - -efcefc- energy = 0.046197042523 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046197042523 - -allefc- energy = -0.092394085045 -0.092394085045 - -ecos - energy = 0.382314885614 - Alternative 2 - -atmefc- energy = 0.336117843091 - -elcefc- energy = -0.428511928136 - -allefc- energy = -0.092394085045 - -solnrg- energy = -0.046197042523 - -ecos - energy = 0.382314885614 - d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 17.3 + d= 0,ls=0.0,diis 3 -390.2129751304 -2.04D-04 1.40D-04 3.20D-04 6.6 1.36D-04 3.14D-04 - Alternative 1 - -atmefc- energy = 0.338365435455 - -elcefc- energy = -0.431364584872 - -efcefc- energy = 0.046499574708 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046499574708 - -allefc- energy = -0.092999149417 -0.092999149417 - -ecos - energy = 0.384865010163 - Alternative 2 - -atmefc- energy = 0.338365435455 - -elcefc- energy = -0.431364584872 - -allefc- energy = -0.092999149417 - -solnrg- energy = -0.046499574708 - -ecos - energy = 0.384865010163 - d= 0,ls=0.0,diis 4 -390.2130818758 -1.07D-04 4.34D-05 3.77D-05 17.5 + d= 0,ls=0.0,diis 4 -390.2130818757 -1.07D-04 4.34D-05 3.77D-05 6.7 4.30D-05 3.73D-05 - Alternative 1 - -atmefc- energy = 0.338875827275 - -elcefc- energy = -0.432008656689 - -efcefc- energy = 0.046566414707 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.046566414707 - -allefc- energy = -0.093132829414 -0.093132829414 - -ecos - energy = 0.385442241982 - Alternative 2 - -atmefc- energy = 0.338875827275 - -elcefc- energy = -0.432008656689 - -allefc- energy = -0.093132829414 - -solnrg- energy = -0.046566414707 - -ecos - energy = 0.385442241982 - d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 17.8 + d= 0,ls=0.0,diis 5 -390.2130969105 -1.50D-05 9.97D-06 1.10D-06 6.8 8.67D-06 9.11D-07 - Alternative 1 - -atmefc- energy = 0.338445351826 - -elcefc- energy = -0.431598304570 - -efcefc- energy = 0.046576476372 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.046576476372 - -allefc- energy = -0.093152952744 -0.093152952744 - -ecos - energy = 0.385021828198 - Alternative 2 - -atmefc- energy = 0.338445351826 - -elcefc- energy = -0.431598304570 - -allefc- energy = -0.093152952744 - -solnrg- energy = -0.046576476372 - -ecos - energy = 0.385021828198 - d= 0,ls=0.0,diis 6 -390.2130974247 -5.14D-07 1.36D-06 1.54D-08 18.0 + d= 0,ls=0.0,diis 6 -390.2130974246 -5.14D-07 1.36D-06 1.54D-08 6.9 1.58D-06 1.71D-08 - Total DFT energy = -390.213097424728 - One electron energy = -881.446970195110 - Coulomb energy = 363.191671456797 - Exchange-Corr. energy = -43.346242630332 - Nuclear repulsion energy = 171.003422115718 + Total DFT energy = -390.213097424648 + One electron energy = -881.446970194112 + Coulomb energy = 363.191671456310 + Exchange-Corr. energy = -43.346242630305 + Nuclear repulsion energy = 171.003422115380 - COSMO energy = 0.385021828198 + COSMO energy = 0.385021828079 Numeric. integr. density = 40.999999578600 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.169775019129 - sol phase energy = -390.213097424728 - (electrostatic) solvation energy = 0.043322405600 ( 27.19 kcal/mol) - + gas phase energy = -390.169775019058 + sol phase energy = -390.213097424648 + (electrostatic) solvation energy = 0.043322405589 ( 27.19 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, -2.7D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, -2.2D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909535D+01 Symmetry=b2 - MO Center= -1.7D-35, -8.4D-17, -2.3D-02, r^2= 1.3D+00 + MO Center= 2.9D-17, -7.0D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703707 2 O s 33 -0.703707 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909528D+01 Symmetry=a1 - MO Center= 1.4D-20, -2.6D-17, -2.3D-02, r^2= 1.3D+00 + MO Center= -3.8D-21, 7.0D-11, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027817D+01 Symmetry=a1 - MO Center= 6.6D-21, -1.3D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 7.5D-20, -1.9D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995148 4 C s 48 0.036673 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019610D+01 Symmetry=a1 - MO Center= 6.4D-21, -4.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.9D-22, -1.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994989 5 C s 62 0.035451 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177988D+00 Symmetry=a1 - MO Center= 3.2D-17, 2.2D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -3.5D-17, -1.5D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026641 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112263D+00 Symmetry=a1 - MO Center= -7.7D-16, 1.3D-16, -1.9D+00, r^2= 4.0D-01 + MO Center= 1.1D-15, 7.4D-16, -1.9D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.974464 1 Na pz 24 0.053784 2 O s 38 0.053784 3 O s 20 0.049030 2 O s 34 0.049030 3 O s 48 0.039746 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110746D+00 Symmetry=b1 - MO Center= 6.4D-16, 7.5D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= -9.1D-16, 5.5D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995935 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109752D+00 Symmetry=b2 - MO Center= 4.2D-17, 8.2D-17, -1.9D+00, r^2= 2.5D-01 + MO Center= -8.3D-18, -2.8D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994225 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.027707D+00 Symmetry=a1 - MO Center= -3.5D-17, 5.2D-15, 9.5D-02, r^2= 1.3D+00 + MO Center= -1.5D-18, 1.2D-14, 9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278136 2 O s 34 0.278136 3 O s @@ -7182,9 +6819,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.254770 4 C s 5 -0.202188 1 Na pz 47 -0.132699 4 C s 19 -0.128686 2 O s 33 -0.128686 3 O s 22 0.098680 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.363154D-01 Symmetry=b2 - MO Center= 9.6D-32, -5.5D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 3.2D-16, -1.4D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336751 2 O s 38 -0.336751 3 O s @@ -7192,9 +6829,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.257221 4 C py 19 -0.151862 2 O s 33 0.151862 3 O s 22 0.076559 2 O py 36 0.076559 3 O py 4 0.054501 1 Na py - + Vector 12 Occ=1.000000D+00 E=-7.146075D-01 Symmetry=a1 - MO Center= -1.7D-16, 9.9D-17, 1.7D+00, r^2= 1.3D+00 + MO Center= 1.5D-18, 1.2D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377632 5 C s 66 0.375220 5 C s @@ -7202,9 +6839,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.121199 4 C s 75 0.121072 6 H s 77 0.121072 7 H s 24 -0.112240 2 O s 38 -0.112240 3 O s 20 -0.093751 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.129512D-01 Symmetry=a1 - MO Center= -1.2D-16, 4.5D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -9.7D-17, 2.0D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.310440 5 C pz 48 -0.270169 4 C s @@ -7212,9 +6849,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.221031 3 O s 20 0.143578 2 O s 34 0.143578 3 O s 22 -0.132883 2 O py 36 0.132883 3 O py 66 0.133409 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.441639D-01 Symmetry=b2 - MO Center= -5.8D-31, 4.9D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= 1.0D-31, -8.9D-17, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.368007 5 C py 50 0.223409 4 C py @@ -7222,9 +6859,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.172171 2 O pz 37 0.172171 3 O pz 68 0.170688 5 C py 24 0.165814 2 O s 38 -0.165814 3 O s 22 -0.127932 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.377365D-01 Symmetry=a1 - MO Center= -2.1D-16, 8.3D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -1.7D-15, 3.8D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341614 4 C pz 22 -0.304179 2 O py @@ -7232,18 +6869,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.205634 2 O s 38 0.205634 3 O s 26 -0.176904 2 O py 40 0.176904 3 O py 69 -0.125959 5 C pz 20 0.114006 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.084184D-01 Symmetry=b1 - MO Center= 3.5D-16, 5.5D-15, 3.9D-01, r^2= 1.7D+00 + MO Center= 1.8D-15, 6.7D-15, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.366302 4 C px 21 0.304844 2 O px 35 0.304844 3 O px 25 0.187875 2 O px 39 0.187875 3 O px 53 0.186675 4 C px 63 0.167446 5 C px 67 0.101771 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.897003D-01 Symmetry=b2 - MO Center= 8.3D-30, -1.2D-14, 8.6D-01, r^2= 3.1D+00 + MO Center= -6.2D-16, -4.6D-15, 8.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.291645 4 C py 64 -0.280821 5 C py @@ -7251,9 +6888,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.190496 2 O pz 37 0.190496 3 O pz 75 0.160379 6 H s 77 -0.160379 7 H s 76 0.152560 6 H s 78 -0.152560 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.674368D-01 Symmetry=a1 - MO Center= -3.5D-17, 1.9D-14, 2.2D-01, r^2= 2.3D+00 + MO Center= -1.7D-16, 1.7D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403096 2 O pz 37 0.403096 3 O pz @@ -7261,17 +6898,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.242306 5 C pz 66 -0.235148 5 C s 6 -0.184018 1 Na s 51 -0.128801 4 C pz 69 0.114488 5 C pz 76 0.099263 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.644731D-01 Symmetry=a2 - MO Center= -8.2D-17, -1.4D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= 1.7D-15, -1.8D-14, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456719 2 O px 35 -0.456719 3 O px 25 0.356453 2 O px 39 -0.356453 3 O px 56 -0.041119 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.441773D-01 Symmetry=b2 - MO Center= 2.0D-17, -2.2D-14, 7.4D-02, r^2= 2.1D+00 + MO Center= -1.3D-15, -1.7D-14, 7.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333740 2 O pz 37 0.333740 3 O pz @@ -7279,9 +6916,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261722 2 O py 40 0.261722 3 O py 27 -0.226333 2 O pz 41 0.226333 3 O pz 54 0.148584 4 C py 64 -0.073767 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.324345D-01 Symmetry=b1 - MO Center= -4.0D-17, -4.8D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= -3.7D-16, 9.2D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.552528 5 C px 67 0.471258 5 C px @@ -7289,9 +6926,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.151886 2 O px 39 -0.151886 3 O px 7 -0.046284 1 Na px 59 -0.031588 4 C d 1 49 0.031155 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.490926D-03 Symmetry=a1 - MO Center= -1.0D-16, -1.1D-16, -2.2D+00, r^2= 9.1D+00 + MO Center= -4.5D-16, 1.0D-14, -2.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156228 1 Na s 66 -0.199051 5 C s @@ -7299,17 +6936,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.132152 3 O s 9 -0.112161 1 Na pz 6 -0.108784 1 Na s 23 0.065086 2 O pz 37 0.065086 3 O pz 20 -0.060537 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.854890D-02 Symmetry=b1 - MO Center= -6.8D-15, 6.1D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 2.4D-15, 6.4D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021848 1 Na px 49 -0.156958 4 C px 53 -0.156472 4 C px 3 -0.058617 1 Na px 67 0.052110 5 C px 7 -0.029722 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.927863D-02 Symmetry=b2 - MO Center= 3.5D-17, 2.2D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -3.4D-16, -1.7D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091440 1 Na py 24 0.112856 2 O s @@ -7317,9 +6954,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.052965 4 C py 26 -0.052189 2 O py 40 -0.052189 3 O py 22 -0.049728 2 O py 36 -0.049728 3 O py 20 0.048689 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.483597D-02 Symmetry=a1 - MO Center= 6.0D-15, -1.8D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -5.0D-15, 1.8D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.226259 1 Na pz 10 0.465165 1 Na s @@ -7327,9 +6964,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.244961 1 Na pz 24 -0.172892 2 O s 38 -0.172892 3 O s 55 -0.130671 4 C pz 69 -0.098846 5 C pz 76 0.094129 6 H s - + Vector 26 Occ=0.000000D+00 E= 8.161064D-02 Symmetry=b1 - MO Center= -8.5D-16, 5.7D-16, 5.0D-01, r^2= 2.7D+00 + MO Center= -8.8D-16, 1.5D-15, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.634301 4 C px 49 0.574237 4 C px @@ -7337,9 +6974,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.341766 3 O px 21 -0.299073 2 O px 35 -0.299073 3 O px 11 0.263790 1 Na px 63 -0.229450 5 C px 7 -0.164683 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.339769D-01 Symmetry=a1 - MO Center= 5.4D-16, -5.3D-15, -3.0D+00, r^2= 9.3D+00 + MO Center= 2.7D-15, 4.8D-13, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958173 1 Na s 10 -1.688163 1 Na s @@ -7347,9 +6984,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.123923 5 C s 52 0.089750 4 C s 5 0.083631 1 Na pz 76 -0.079748 6 H s 78 -0.079748 7 H s 23 0.073619 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.500009D-01 Symmetry=a1 - MO Center= -1.5D-17, -2.4D-17, 2.4D+00, r^2= 4.6D+00 + MO Center= 3.1D-16, 3.2D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.833092 5 C s 76 -1.409665 6 H s @@ -7357,9 +6994,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.361366 1 Na s 13 0.261351 1 Na pz 65 0.241350 5 C pz 6 -0.193354 1 Na s 62 0.177105 5 C s 61 -0.122315 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675334D-01 Symmetry=b2 - MO Center= -3.7D-16, 6.7D-15, 1.1D+00, r^2= 9.0D+00 + MO Center= -1.0D-15, -7.7D-13, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.294346 6 H s 78 -1.294346 7 H s @@ -7367,9 +7004,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.454045 1 Na py 64 0.343612 5 C py 54 -0.158328 4 C py 4 -0.127147 1 Na py 50 0.106418 4 C py 24 0.071702 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781399D-01 Symmetry=b1 - MO Center= 1.2D-15, 2.3D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= -1.1D-15, 7.9D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383433 1 Na px 11 -0.858001 1 Na px @@ -7377,9 +7014,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.102553 3 O px 21 -0.096060 2 O px 35 -0.096060 3 O px 53 0.058959 4 C px 63 0.040676 5 C px 49 0.029616 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.010789D-01 Symmetry=b2 - MO Center= 3.4D-16, 5.3D-16, -6.4D-01, r^2= 1.1D+01 + MO Center= 1.2D-15, 3.9D-15, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.207422 1 Na py 76 -0.965359 6 H s @@ -7387,9 +7024,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.714429 1 Na py 64 -0.261452 5 C py 4 -0.179313 1 Na py 24 0.169161 2 O s 38 -0.169161 3 O s 54 0.140392 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.319761D-01 Symmetry=a1 - MO Center= -9.8D-16, -1.1D-14, -6.8D-01, r^2= 8.1D+00 + MO Center= -4.1D-16, -3.7D-14, -6.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.460609 1 Na pz 52 1.457007 4 C s @@ -7397,9 +7034,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.994144 4 C pz 6 0.939660 1 Na s 13 -0.699153 1 Na pz 10 -0.522354 1 Na s 24 -0.373360 2 O s 38 -0.373360 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.809236D-01 Symmetry=a1 - MO Center= 5.0D-16, 1.3D-16, 6.7D-01, r^2= 5.9D+00 + MO Center= 9.3D-16, 3.4D-15, 6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.721389 4 C s 69 1.831442 5 C pz @@ -7407,9 +7044,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.811865 1 Na pz 6 -0.539230 1 Na s 76 -0.413162 6 H s 78 -0.413162 7 H s 13 0.377062 1 Na pz 27 -0.364332 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.759122D-01 Symmetry=a1 - MO Center= 6.1D-18, 1.1D-15, -1.1D-01, r^2= 3.6D+00 + MO Center= 4.3D-16, 2.7D-15, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.925546 4 C pz 52 -1.538732 4 C s @@ -7417,9 +7054,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.973644 5 C s 69 0.958893 5 C pz 26 0.773837 2 O py 40 -0.773837 3 O py 51 0.415780 4 C pz 9 0.322487 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.840508D-01 Symmetry=b2 - MO Center= -1.6D-17, -2.4D-15, 6.7D-01, r^2= 4.6D+00 + MO Center= 3.5D-16, -5.8D-15, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588647 4 C py 24 1.562785 2 O s @@ -7427,17 +7064,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.779589 6 H s 78 0.779589 7 H s 26 0.490383 2 O py 40 0.490383 3 O py 27 0.468319 2 O pz 41 -0.468319 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.148055D-01 Symmetry=a2 - MO Center= 1.0D-16, 7.9D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 2.0D-17, 8.8D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999023 1 Na d -2 21 0.100088 2 O px 35 -0.100088 3 O px 25 0.029301 2 O px 39 -0.029301 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.205276D-01 Symmetry=b1 - MO Center= 4.3D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 3.0D-16, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968725 1 Na d 1 53 -0.246288 4 C px @@ -7445,9 +7082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139993 3 O px 25 0.111977 2 O px 39 0.111977 3 O px 67 0.071512 5 C px 63 -0.036117 5 C px 31 -0.028925 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.225742D-01 Symmetry=a1 - MO Center= -3.4D-15, -4.5D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -3.3D-15, -2.1D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922208 1 Na d 2 55 0.816709 4 C pz @@ -7455,9 +7092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.371174 2 O s 38 0.371174 3 O s 26 0.263447 2 O py 40 -0.263447 3 O py 51 0.260841 4 C pz 16 0.251306 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.383403D-01 Symmetry=b1 - MO Center= 1.1D-16, 8.3D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= -3.1D-16, 4.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014093 5 C px 63 0.981523 5 C px @@ -7465,9 +7102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.151938 1 Na px 17 -0.092428 1 Na d 1 7 -0.059626 1 Na px 21 0.046143 2 O px 35 0.046143 3 O px 73 0.027020 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.485354D-01 Symmetry=b2 - MO Center= -1.6D-16, -1.4D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -8.3D-17, -2.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.216835 1 Na d -1 54 -0.967377 4 C py @@ -7475,9 +7112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.431972 3 O pz 23 -0.239451 2 O pz 37 0.239451 3 O pz 76 0.204414 6 H s 78 -0.204414 7 H s 24 -0.167358 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.725123D-01 Symmetry=a1 - MO Center= 7.7D-17, 3.9D-14, 2.1D-01, r^2= 6.7D+00 + MO Center= -1.1D-15, 4.1D-14, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.432537 5 C pz 9 1.004984 1 Na pz @@ -7485,9 +7122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.840416 1 Na s 52 0.741455 4 C s 65 -0.562085 5 C pz 66 -0.475168 5 C s 48 -0.384402 4 C s 18 -0.339837 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.845488D-01 Symmetry=a1 - MO Center= -2.9D-16, 4.4D-15, 5.3D-01, r^2= 4.7D+00 + MO Center= 9.0D-16, 9.5D-15, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.008403 5 C pz 52 0.924981 4 C s @@ -7495,9 +7132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 -0.615187 4 C pz 9 -0.531906 1 Na pz 6 -0.387951 1 Na s 55 0.294893 4 C pz 27 -0.260851 2 O pz 41 -0.260851 3 O pz - + Vector 43 Occ=0.000000D+00 E= 6.425980D-01 Symmetry=b2 - MO Center= -2.5D-16, 1.5D-14, 6.0D-01, r^2= 1.7D+00 + MO Center= -3.6D-16, 1.6D-14, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.120246 4 C py 50 1.049476 4 C py @@ -7505,9 +7142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 -0.278801 5 C py 22 0.251338 2 O py 36 0.251338 3 O py 76 -0.218693 6 H s 78 0.218693 7 H s 57 0.132534 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.647794D-01 Symmetry=b1 - MO Center= -2.9D-16, -7.9D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= 7.5D-16, -1.0D-15, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.660105 4 C px 49 -0.914557 4 C px @@ -7515,9 +7152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 63 0.379782 5 C px 25 -0.203022 2 O px 39 -0.203022 3 O px 7 -0.189182 1 Na px 28 -0.051790 2 O d -2 42 0.051790 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.894147D-01 Symmetry=a1 - MO Center= 6.3D-17, -1.8D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -2.3D-15, -2.4D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.298792 4 C s 66 1.027152 5 C s @@ -7525,9 +7162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.433739 6 H s 77 -0.433739 7 H s 65 0.314983 5 C pz 16 -0.296939 1 Na d 0 10 -0.259845 1 Na s 13 -0.241459 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.300854D-01 Symmetry=b2 - MO Center= 1.1D-17, 4.6D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= 3.1D-16, 2.5D-14, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.556473 5 C py 54 -2.546436 4 C py @@ -7535,9 +7172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.151975 5 C py 24 -1.120410 2 O s 38 1.120410 3 O s 27 -0.409953 2 O pz 41 0.409953 3 O pz 26 -0.317447 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.048815D-01 Symmetry=a1 - MO Center= 6.6D-17, 9.2D-14, 8.5D-01, r^2= 4.6D+00 + MO Center= 1.4D-16, 2.2D-14, 8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.491958 4 C s 55 -1.946810 4 C pz @@ -7545,9 +7182,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -1.088833 1 Na s 66 1.070420 5 C s 24 -0.982991 2 O s 38 -0.982991 3 O s 76 -0.792864 6 H s 78 -0.792864 7 H s - + Vector 48 Occ=0.000000D+00 E= 9.320448D-01 Symmetry=a1 - MO Center= -1.7D-17, -6.2D-13, 8.4D-01, r^2= 5.4D+00 + MO Center= 4.7D-16, -1.9D-12, 8.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.553410 4 C pz 69 1.523951 5 C pz @@ -7555,9 +7192,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.892699 6 H s 78 -0.892699 7 H s 16 0.818372 1 Na d 0 62 -0.784612 5 C s 51 -0.666561 4 C pz 66 -0.636278 5 C s - + Vector 49 Occ=0.000000D+00 E= 9.419342D-01 Symmetry=b2 - MO Center= 1.4D-15, 5.1D-13, 7.2D-01, r^2= 5.0D+00 + MO Center= -6.5D-16, 2.7D-12, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.869269 4 C py 26 0.919254 2 O py @@ -7565,9 +7202,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.829579 3 O s 68 -0.790589 5 C py 75 -0.541781 6 H s 77 0.541781 7 H s 27 0.506853 2 O pz 41 -0.506853 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.561230D-01 Symmetry=a1 - MO Center= 2.6D-17, 3.8D-14, 4.6D-01, r^2= 4.4D+00 + MO Center= 1.5D-14, -8.2D-13, 4.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.058238 4 C s 66 -2.228968 5 C s @@ -7575,18 +7212,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 1.040784 5 C s 24 -0.778150 2 O s 38 -0.778150 3 O s 76 0.590146 6 H s 78 0.590146 7 H s 22 0.549302 2 O py - + Vector 51 Occ=0.000000D+00 E= 9.861155D-01 Symmetry=a2 - MO Center= -1.2D-15, -1.2D-15, -3.1D-02, r^2= 2.7D+00 + MO Center= 2.3D-16, -3.1D-14, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.809634 2 O px 39 -0.809634 3 O px 21 -0.676393 2 O px 35 0.676393 3 O px 14 0.231386 1 Na d -2 70 -0.050360 5 C d -2 28 -0.032402 2 O d -2 42 -0.032402 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074521D+00 Symmetry=b2 - MO Center= -5.8D-17, 1.2D-13, 8.9D-01, r^2= 3.7D+00 + MO Center= 5.8D-18, -2.5D-16, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303151 4 C py 68 -1.678009 5 C py @@ -7594,9 +7231,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.606345 6 H s 77 0.606345 7 H s 26 -0.491753 2 O py 40 -0.491753 3 O py 22 0.404913 2 O py 36 0.404913 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.085522D+00 Symmetry=a1 - MO Center= -1.1D-16, -1.3D-13, 1.1D+00, r^2= 4.0D+00 + MO Center= 9.5D-15, -2.4D-14, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.173226 5 C s 55 -4.845635 4 C pz @@ -7604,9 +7241,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.432905 5 C s 48 1.013314 4 C s 9 -0.969017 1 Na pz 6 -0.931345 1 Na s 26 -0.810870 2 O py 40 0.810870 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.112352D+00 Symmetry=b1 - MO Center= -1.2D-17, 2.0D-15, -4.2D-02, r^2= 3.0D+00 + MO Center= -1.8D-14, 3.1D-14, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068129 2 O px 39 1.068129 3 O px @@ -7614,9 +7251,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662350 3 O px 17 0.273940 1 Na d 1 7 -0.220630 1 Na px 67 0.136834 5 C px 49 0.102470 4 C px 28 -0.063502 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.176074D+00 Symmetry=a1 - MO Center= 4.0D-17, -2.7D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= -8.6D-16, -3.0D-15, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.269064 4 C s 27 -1.296736 2 O pz @@ -7624,9 +7261,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.798031 1 Na s 9 -0.705385 1 Na pz 24 -0.611054 2 O s 38 -0.611054 3 O s 23 0.594443 2 O pz 37 0.594443 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329842D+00 Symmetry=b2 - MO Center= -5.3D-17, 2.1D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= -2.2D-17, 5.6D-16, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.490115 2 O pz 41 -1.490115 3 O pz @@ -7634,9 +7271,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.721149 1 Na d -1 23 -0.652580 2 O pz 37 0.652580 3 O pz 24 0.475115 2 O s 38 -0.475115 3 O s 68 0.471739 5 C py - + Vector 57 Occ=0.000000D+00 E= 1.377482D+00 Symmetry=b1 - MO Center= 1.5D-17, 7.3D-14, 9.6D-01, r^2= 1.6D+00 + MO Center= 5.1D-17, 7.1D-14, 9.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607310 4 C d 1 73 -0.538927 5 C d 1 @@ -7644,9 +7281,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.224837 3 O d -2 17 0.138259 1 Na d 1 25 -0.113325 2 O px 39 -0.113325 3 O px 63 0.113669 5 C px 49 -0.110918 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.443311D+00 Symmetry=a2 - MO Center= 5.7D-17, -1.4D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.0D-16, -1.3D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.595586 4 C d -2 28 -0.286151 2 O d -2 @@ -7654,9 +7291,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257470 2 O d 1 45 -0.257470 3 O d 1 25 0.143769 2 O px 39 -0.143769 3 O px 14 0.094280 1 Na d -2 21 0.049127 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651887D+00 Symmetry=a2 - MO Center= -1.3D-17, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 5.0D-17, 5.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.955924 5 C d -2 28 0.136138 2 O d -2 @@ -7664,9 +7301,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.101770 2 O d 1 45 0.101770 3 O d 1 21 -0.057022 2 O px 35 0.057022 3 O px 25 0.038606 2 O px 39 -0.038606 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.717618D+00 Symmetry=a1 - MO Center= 1.3D-16, -2.8D-14, -5.8D-02, r^2= 3.1D+00 + MO Center= 1.3D-16, -2.6D-14, -5.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.249001 2 O s 38 2.249001 3 O s @@ -7674,9 +7311,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.011961 3 O s 9 -0.933983 1 Na pz 6 -0.899473 1 Na s 66 -0.852106 5 C s 26 0.802799 2 O py 40 -0.802799 3 O py - + Vector 61 Occ=0.000000D+00 E= 1.760524D+00 Symmetry=a1 - MO Center= -6.6D-17, 5.8D-14, 5.5D-01, r^2= 2.1D+00 + MO Center= 1.6D-16, 6.9D-14, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.617281 4 C s 24 -1.398145 2 O s @@ -7684,9 +7321,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 0.675269 2 O s 34 0.675269 3 O s 48 -0.513254 4 C s 55 0.497942 4 C pz 26 -0.484797 2 O py 40 0.484797 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.834154D+00 Symmetry=b2 - MO Center= 3.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 7.1D-17, 2.5D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.566954 2 O d 0 44 -0.566954 3 O d 0 @@ -7694,9 +7331,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.289483 1 Na d -1 22 0.271620 2 O py 36 0.271620 3 O py 8 0.266059 1 Na py 24 0.235147 2 O s 38 -0.235147 3 O s - + Vector 63 Occ=0.000000D+00 E= 1.858306D+00 Symmetry=a2 - MO Center= 8.4D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 + MO Center= 7.3D-16, 1.3D-11, -6.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545690 2 O d 1 45 -0.545690 3 O d 1 @@ -7704,9 +7341,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.127298 1 Na d -2 25 0.088874 2 O px 39 -0.088874 3 O px 21 -0.056671 2 O px 35 0.056671 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.861320D+00 Symmetry=b1 - MO Center= -1.0D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -3.3D-17, -1.3D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587478 2 O d 1 45 0.587478 3 O d 1 @@ -7714,9 +7351,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.245814 3 O d -2 17 0.210554 1 Na d 1 59 0.155881 4 C d 1 7 -0.140462 1 Na px 67 0.140944 5 C px 53 -0.128260 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.900190D+00 Symmetry=b2 - MO Center= -7.3D-16, 1.3D-13, 7.5D-02, r^2= 2.6D+00 + MO Center= -7.2D-16, 3.7D-14, 7.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.390133 4 C py 24 3.236419 2 O s @@ -7724,9 +7361,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.143388 2 O s 34 1.143388 3 O s 26 0.738333 2 O py 40 0.738333 3 O py 76 -0.525323 6 H s 78 0.525323 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.938879D+00 Symmetry=a1 - MO Center= 5.0D-17, -1.7D-13, 3.8D-01, r^2= 2.4D+00 + MO Center= 9.9D-17, -1.4D-13, 3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.287679 4 C pz 52 -2.046937 4 C s @@ -7734,9 +7371,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.896180 5 C s 9 0.777766 1 Na pz 6 0.744057 1 Na s 26 0.560681 2 O py 40 -0.560681 3 O py 30 -0.499002 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.996826D+00 Symmetry=b2 - MO Center= 1.8D-17, 3.9D-14, 3.2D-01, r^2= 2.2D+00 + MO Center= -1.5D-17, 4.5D-14, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.268208 4 C py 24 1.411125 2 O s @@ -7744,9 +7381,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.619914 2 O pz 41 -0.619914 3 O pz 32 0.461694 2 O d 2 46 -0.461694 3 O d 2 57 -0.423104 4 C d -1 71 0.419452 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.032279D+00 Symmetry=a1 - MO Center= 1.0D-16, -2.1D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 8.5D-17, -1.9D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.623218 5 C s 55 -0.993095 4 C pz @@ -7754,9 +7391,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.582482 3 O s 75 -0.444097 6 H s 77 -0.444097 7 H s 62 -0.439328 5 C s 69 -0.433948 5 C pz 60 -0.298934 4 C d 2 - + Vector 69 Occ=0.000000D+00 E= 2.067596D+00 Symmetry=b1 - MO Center= 2.6D-17, -2.6D-14, 7.8D-01, r^2= 2.3D+00 + MO Center= 9.1D-18, -2.6D-14, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670020 5 C d 1 53 -0.588058 4 C px @@ -7764,9 +7401,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.379298 2 O d -2 42 -0.379298 3 O d -2 25 0.308235 2 O px 39 0.308235 3 O px 67 0.269356 5 C px 59 0.236334 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.114813D+00 Symmetry=b2 - MO Center= -4.5D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -6.0D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.067360 4 C py 24 1.554339 2 O s @@ -7774,9 +7411,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.763715 5 C d -1 75 -0.639821 6 H s 77 0.639821 7 H s 20 -0.501218 2 O s 34 0.501218 3 O s 27 0.469893 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.182933D+00 Symmetry=a1 - MO Center= 6.4D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 5.8D-17, -5.8D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.462982 4 C pz 66 -0.868429 5 C s @@ -7784,9 +7421,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.599215 3 O s 72 -0.587653 5 C d 0 74 -0.550421 5 C d 2 60 0.522811 4 C d 2 48 0.349447 4 C s 51 0.329134 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.452800D+00 Symmetry=a1 - MO Center= 2.8D-16, -3.6D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.8D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.934765 5 C s 52 -2.501504 4 C s @@ -7794,9 +7431,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.847266 5 C d 0 60 0.638178 4 C d 2 58 -0.523981 4 C d 0 48 0.465038 4 C s 51 -0.379933 4 C pz 65 -0.339944 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.495756D+00 Symmetry=b1 - MO Center= -1.9D-16, -3.5D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -2.0D-16, -3.7D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888014 4 C d 1 28 -0.604587 2 O d -2 @@ -7804,18 +7441,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.303515 2 O px 39 -0.303515 3 O px 53 0.235928 4 C px 49 0.202862 4 C px 17 -0.075020 1 Na d 1 7 0.066418 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.666519D+00 Symmetry=a2 - MO Center= 7.5D-17, -3.5D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 8.3D-17, -9.1D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.040438 4 C d -2 28 0.547780 2 O d -2 42 0.547780 3 O d -2 31 -0.425975 2 O d 1 45 0.425975 3 O d 1 25 0.254132 2 O px 39 -0.254132 3 O px 70 -0.104439 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812234D+00 Symmetry=b2 - MO Center= -1.9D-17, 8.8D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -9.4D-18, 1.0D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.253550 2 O s 38 -2.253550 3 O s @@ -7823,9 +7460,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.914861 3 O pz 50 0.840511 4 C py 20 -0.830828 2 O s 34 0.830828 3 O s 26 0.800921 2 O py 40 0.800921 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.942397D+00 Symmetry=a1 - MO Center= -7.5D-18, -5.3D-13, 1.5D-01, r^2= 2.2D+00 + MO Center= -3.2D-18, -6.3D-13, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.657977 4 C s 24 2.507339 2 O s @@ -7833,9 +7470,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.449301 2 O py 40 -1.449301 3 O py 48 -1.373276 4 C s 32 -0.719456 2 O d 2 46 -0.719456 3 O d 2 20 -0.705985 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.003738D+00 Symmetry=b2 - MO Center= 6.0D-17, 3.8D-13, 4.5D-01, r^2= 2.1D+00 + MO Center= 3.4D-17, 4.4D-13, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.948322 2 O s 38 -1.948322 3 O s @@ -7843,9 +7480,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.154546 4 C d -1 26 0.940147 2 O py 40 0.940147 3 O py 32 -0.619843 2 O d 2 46 0.619843 3 O d 2 68 -0.589336 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.113065D+00 Symmetry=a1 - MO Center= -2.9D-17, 3.3D-14, 3.4D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.9D-14, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152265 4 C s 58 -0.987993 4 C d 0 @@ -7853,69 +7490,69 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.809316 3 O s 29 -0.749714 2 O d -1 43 0.749714 3 O d -1 27 -0.634235 2 O pz 41 -0.634235 3 O pz 48 0.635300 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.843861D+01 Symmetry=a1 - MO Center= -1.2D-23, 4.4D-21, -1.9D+00, r^2= 7.7D-03 + MO Center= -1.2D-23, -3.3D-21, -1.9D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997728 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909334D+01 Symmetry=b2 - MO Center= 1.1D-17, 4.5D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.9D-36, -3.8D-17, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703721 2 O s 33 -0.703721 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909327D+01 Symmetry=a1 - MO Center= 2.8D-28, -4.5D-10, -2.3D-02, r^2= 1.3D+00 + MO Center= -1.1D-20, 4.1D-16, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703685 2 O s 33 0.703685 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027926D+01 Symmetry=a1 - MO Center= 4.4D-20, -1.2D-17, 5.8D-01, r^2= 2.8D-02 + MO Center= 1.9D-20, -1.7D-17, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995134 4 C s 48 0.036783 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018327D+01 Symmetry=a1 - MO Center= 4.3D-21, 1.2D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.3D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995211 5 C s 62 0.033808 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.177986D+00 Symmetry=a1 - MO Center= -4.9D-18, -2.3D-18, -1.9D+00, r^2= 2.1D-01 + MO Center= -1.3D-17, -5.1D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026642 1 Na s 1 -0.246111 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.112156D+00 Symmetry=a1 - MO Center= 1.5D-16, -4.9D-16, -1.9D+00, r^2= 3.9D-01 + MO Center= 2.7D-17, 7.0D-16, -1.9D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.975864 1 Na pz 24 0.051663 2 O s 38 0.051663 3 O s 20 0.046742 2 O s 34 0.046742 3 O s 48 0.038432 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.110710D+00 Symmetry=b1 - MO Center= -1.6D-16, 7.1D-18, -1.9D+00, r^2= 2.4D-01 + MO Center= 2.7D-17, 1.1D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995932 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.109751D+00 Symmetry=b2 - MO Center= -2.0D-17, 4.2D-17, -1.9D+00, r^2= 2.5D-01 + MO Center= -4.1D-17, -6.1D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994287 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024342D+00 Symmetry=a1 - MO Center= 2.2D-17, -4.4D-16, 9.8D-02, r^2= 1.2D+00 + MO Center= -3.3D-17, -2.9D-15, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.276771 2 O s 34 0.276771 3 O s @@ -7923,9 +7560,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.257838 4 C s 5 -0.195455 1 Na pz 47 -0.133810 4 C s 19 -0.128437 2 O s 33 -0.128437 3 O s 22 0.099503 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.318697D-01 Symmetry=b2 - MO Center= 6.1D-16, 6.9D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= -6.7D-32, 2.8D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335351 2 O s 38 -0.335351 3 O s @@ -7933,9 +7570,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.259939 4 C py 19 -0.151424 2 O s 33 0.151424 3 O s 22 0.077045 2 O py 36 0.077045 3 O py 4 0.053297 1 Na py - + Vector 12 Occ=1.000000D+00 E=-6.818074D-01 Symmetry=a1 - MO Center= -3.3D-18, 1.7D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -1.6D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356674 5 C s 66 0.310599 5 C s @@ -7943,9 +7580,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.140918 4 C s 75 0.126946 6 H s 77 0.126946 7 H s 24 -0.117300 2 O s 38 -0.117300 3 O s 52 0.109467 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.050163D-01 Symmetry=a1 - MO Center= -9.9D-17, 3.5D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= 9.3D-18, 1.5D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.290080 5 C pz 48 0.270558 4 C s @@ -7953,9 +7590,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.226423 3 O s 20 -0.144673 2 O s 34 -0.144673 3 O s 22 0.143408 2 O py 36 -0.143408 3 O py 75 -0.142391 6 H s - + Vector 14 Occ=1.000000D+00 E=-4.375877D-01 Symmetry=b2 - MO Center= 2.4D-31, 2.4D-16, 1.2D+00, r^2= 2.9D+00 + MO Center= -4.2D-16, 1.5D-13, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.339054 5 C py 50 0.240839 4 C py @@ -7963,9 +7600,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.179112 2 O s 38 -0.179112 3 O s 75 -0.174501 6 H s 77 0.174501 7 H s 68 0.145691 5 C py 22 -0.141484 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.339478D-01 Symmetry=a1 - MO Center= -1.6D-16, 4.2D-15, 5.6D-01, r^2= 2.4D+00 + MO Center= 6.5D-19, -1.5D-13, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348507 4 C pz 22 -0.298519 2 O py @@ -7973,18 +7610,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.199935 2 O s 38 0.199935 3 O s 26 -0.174624 2 O py 40 0.174624 3 O py 69 -0.124944 5 C pz 20 0.109343 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.948704D-01 Symmetry=b1 - MO Center= 1.7D-17, -1.7D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 2.2D-16, 4.5D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382561 4 C px 21 0.311567 2 O px 35 0.311567 3 O px 53 0.204575 4 C px 25 0.194686 2 O px 39 0.194686 3 O px 63 0.086221 5 C px 67 0.048127 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.856952D-01 Symmetry=b2 - MO Center= 3.8D-16, -5.7D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= -7.7D-31, -7.0D-16, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.292142 5 C py 50 0.277898 4 C py @@ -7992,9 +7629,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.177998 2 O pz 37 0.177998 3 O pz 75 0.177468 6 H s 77 -0.177468 7 H s 76 0.174867 6 H s 78 -0.174867 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.619289D-01 Symmetry=a1 - MO Center= -1.0D-16, 2.4D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -4.2D-17, 1.4D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.402751 2 O pz 37 0.402751 3 O pz @@ -8002,17 +7639,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.238308 5 C pz 66 -0.223581 5 C s 6 -0.189169 1 Na s 51 -0.146665 4 C pz 69 0.105822 5 C pz 9 -0.097355 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.495342D-01 Symmetry=a2 - MO Center= -1.8D-15, 2.0D-15, -1.2D-02, r^2= 1.8D+00 + MO Center= 9.9D-15, -3.7D-15, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.452011 2 O px 35 -0.452011 3 O px 25 0.361198 2 O px 39 -0.361198 3 O px 56 -0.042445 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420906D-01 Symmetry=b2 - MO Center= 7.3D-16, -2.6D-14, 7.7D-02, r^2= 2.1D+00 + MO Center= -9.4D-15, -1.7D-14, 7.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332855 2 O pz 37 0.332855 3 O pz @@ -8020,9 +7657,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.261994 2 O py 40 0.261994 3 O py 27 -0.226422 2 O pz 41 0.226422 3 O pz 54 0.148336 4 C py 64 -0.072495 5 C py - + Vector 21 Occ=0.000000D+00 E=-8.989444D-02 Symmetry=b1 - MO Center= -2.6D-16, -1.7D-15, 1.5D+00, r^2= 2.1D+00 + MO Center= 5.1D-16, -9.0D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.491483 5 C px 63 0.452685 5 C px @@ -8030,9 +7667,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.181727 2 O px 39 -0.181727 3 O px 49 0.161290 4 C px 53 0.103299 4 C px 7 -0.084486 1 Na px 59 -0.034634 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.153885D-03 Symmetry=a1 - MO Center= -5.2D-15, 1.3D-14, -2.3D+00, r^2= 9.1D+00 + MO Center= -3.2D-15, 2.3D-14, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.156049 1 Na s 2 -0.197144 1 Na s @@ -8040,17 +7677,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130822 3 O s 9 -0.113258 1 Na pz 6 -0.110126 1 Na s 23 0.067681 2 O pz 37 0.067681 3 O pz 20 -0.059304 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887749D-02 Symmetry=b1 - MO Center= 6.8D-15, 4.4D-16, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.8D-16, 6.9D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031785 1 Na px 49 -0.134270 4 C px 53 -0.130591 4 C px 3 -0.057133 1 Na px 67 0.056760 5 C px 7 -0.039413 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.934614D-02 Symmetry=b2 - MO Center= -1.9D-17, -1.3D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= -4.9D-16, -4.4D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.091510 1 Na py 24 0.113177 2 O s @@ -8058,9 +7695,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053212 4 C py 26 -0.052588 2 O py 40 -0.052588 3 O py 22 -0.049809 2 O py 36 -0.049809 3 O py 20 0.048702 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.556090D-02 Symmetry=a1 - MO Center= -1.3D-15, -4.6D-17, -1.6D+00, r^2= 1.6D+01 + MO Center= 2.8D-15, 2.6D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.230948 1 Na pz 10 0.480274 1 Na s @@ -8068,9 +7705,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.245444 1 Na pz 24 -0.175834 2 O s 38 -0.175834 3 O s 55 -0.128941 4 C pz 69 -0.090246 5 C pz 52 -0.080336 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.043993D-01 Symmetry=b1 - MO Center= 8.0D-16, 8.1D-16, 7.4D-01, r^2= 2.7D+00 + MO Center= 5.9D-15, 7.6D-17, 7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.623061 4 C px 49 0.558917 4 C px @@ -8078,9 +7715,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.328757 3 O px 21 -0.276964 2 O px 35 -0.276964 3 O px 63 -0.268744 5 C px 11 0.228502 1 Na px 7 -0.151249 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.340538D-01 Symmetry=a1 - MO Center= -1.2D-15, 2.0D-17, -3.0D+00, r^2= 9.3D+00 + MO Center= -1.8D-15, 3.6D-13, -3.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.956778 1 Na s 10 -1.690487 1 Na s @@ -8088,9 +7725,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.113799 5 C s 5 0.084493 1 Na pz 52 0.078565 4 C s 23 0.073481 2 O pz 37 0.073481 3 O pz 27 0.072145 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.615154D-01 Symmetry=a1 - MO Center= 4.5D-16, 1.8D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.3D-15, 4.5D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.740972 5 C s 76 -1.435440 6 H s @@ -8098,9 +7735,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.302638 1 Na s 65 0.257386 5 C pz 13 0.217342 1 Na pz 62 0.176262 5 C s 9 0.163332 1 Na pz 55 0.121597 4 C pz - + Vector 29 Occ=0.000000D+00 E= 1.706086D-01 Symmetry=b2 - MO Center= 3.0D-18, -1.9D-14, 7.9D-01, r^2= 9.7D+00 + MO Center= 4.5D-16, -7.9D-13, 7.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.225203 6 H s 78 -1.225203 7 H s @@ -8108,9 +7745,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.506932 1 Na py 64 0.323621 5 C py 54 -0.149282 4 C py 4 -0.140060 1 Na py 50 0.108125 4 C py 24 0.084383 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.788532D-01 Symmetry=b1 - MO Center= 2.4D-16, 1.1D-15, -1.9D+00, r^2= 7.8D+00 + MO Center= -1.9D-15, -6.0D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384146 1 Na px 11 -0.858133 1 Na px @@ -8118,9 +7755,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.104938 3 O px 21 -0.097450 2 O px 35 -0.097450 3 O px 53 0.054849 4 C px 63 0.041179 5 C px 49 0.028564 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.030804D-01 Symmetry=b2 - MO Center= -4.4D-16, 4.9D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -2.8D-16, 3.8D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143442 1 Na py 76 -1.063315 6 H s @@ -8128,9 +7765,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.677681 1 Na py 64 -0.285593 5 C py 4 -0.169336 1 Na py 24 0.162134 2 O s 38 -0.162134 3 O s 54 0.150736 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.371292D-01 Symmetry=a1 - MO Center= -1.5D-15, -1.4D-14, -9.0D-01, r^2= 8.2D+00 + MO Center= 1.6D-16, -2.4D-14, -9.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517845 1 Na pz 66 -1.287571 5 C s @@ -8138,9 +7775,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.866039 4 C pz 69 0.840297 5 C pz 13 -0.748761 1 Na pz 10 -0.573861 1 Na s 24 -0.367704 2 O s 38 -0.367704 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.871855D-01 Symmetry=a1 - MO Center= 5.1D-16, 9.3D-16, 9.4D-01, r^2= 5.2D+00 + MO Center= -8.4D-16, 3.7D-15, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.927254 4 C s 69 1.911858 5 C pz @@ -8148,9 +7785,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.677143 1 Na pz 6 -0.437978 1 Na s 27 -0.364857 2 O pz 41 -0.364857 3 O pz 76 -0.348608 6 H s 78 -0.348608 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.766423D-01 Symmetry=a1 - MO Center= -8.9D-17, -4.8D-17, -9.8D-02, r^2= 3.7D+00 + MO Center= -8.6D-17, 1.5D-15, -9.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.953815 4 C pz 52 -1.470675 4 C s @@ -8158,9 +7795,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.014577 5 C s 69 0.993030 5 C pz 26 0.768554 2 O py 40 -0.768554 3 O py 51 0.417154 4 C pz 9 0.322484 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.851003D-01 Symmetry=b2 - MO Center= 4.9D-17, -4.8D-15, 6.7D-01, r^2= 4.6D+00 + MO Center= 4.1D-17, -9.1D-16, 6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.600400 4 C py 24 1.569645 2 O s @@ -8168,17 +7805,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.798198 6 H s 78 0.798198 7 H s 26 0.491410 2 O py 40 0.491410 3 O py 27 0.468454 2 O pz 41 -0.468454 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.150938D-01 Symmetry=a2 - MO Center= 3.1D-16, -3.3D-16, -1.9D+00, r^2= 2.8D+00 + MO Center= 7.2D-16, 2.1D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.999579 1 Na d -2 21 0.099491 2 O px 35 -0.099491 3 O px 25 0.032286 2 O px 39 -0.032286 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.213931D-01 Symmetry=b1 - MO Center= -7.6D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 5.6D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968250 1 Na d 1 53 -0.252059 4 C px @@ -8186,9 +7823,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.141157 3 O px 25 0.116997 2 O px 39 0.116997 3 O px 67 0.054540 5 C px 31 -0.028640 2 O d 1 45 -0.028640 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.229350D-01 Symmetry=a1 - MO Center= 8.6D-15, -7.2D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -5.2D-15, -1.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.920623 1 Na d 2 55 0.847375 4 C pz @@ -8196,9 +7833,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.382131 2 O s 38 0.382131 3 O s 26 0.271332 2 O py 40 -0.271332 3 O py 51 0.268394 4 C pz 16 0.248880 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.490792D-01 Symmetry=b2 - MO Center= 1.7D-16, -1.1D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -3.8D-16, -9.6D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.217602 1 Na d -1 54 -0.980835 4 C py @@ -8206,9 +7843,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.435227 3 O pz 23 -0.240311 2 O pz 37 0.240311 3 O pz 76 0.215346 6 H s 78 -0.215346 7 H s 24 -0.173321 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.751600D-01 Symmetry=a1 - MO Center= -1.7D-16, 4.2D-14, -8.1D-01, r^2= 5.3D+00 + MO Center= -1.7D-16, 3.5D-14, -8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.129926 1 Na pz 16 1.130400 1 Na d 0 @@ -8216,9 +7853,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.792643 4 C pz 48 -0.433222 4 C s 66 -0.417036 5 C s 18 -0.379015 1 Na d 2 52 0.372079 4 C s 65 -0.310692 5 C pz - + Vector 41 Occ=0.000000D+00 E= 5.914004D-01 Symmetry=b1 - MO Center= -1.8D-16, -1.1D-17, 1.4D+00, r^2= 2.8D+00 + MO Center= -8.7D-17, -2.3D-16, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.889323 5 C px 67 -0.698739 5 C px @@ -8226,9 +7863,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.203981 1 Na d 1 11 0.145680 1 Na px 25 0.060243 2 O px 39 0.060243 3 O px 21 0.058867 2 O px 35 0.058867 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.945875D-01 Symmetry=a1 - MO Center= 2.5D-17, 9.3D-15, 1.5D+00, r^2= 3.1D+00 + MO Center= 5.4D-16, 5.8D-15, 1.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.408809 5 C pz 52 1.010323 4 C s @@ -8236,9 +7873,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.599600 4 C pz 16 -0.311385 1 Na d 0 75 -0.270559 6 H s 77 -0.270559 7 H s 66 -0.219193 5 C s 76 -0.165231 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.426797D-01 Symmetry=b2 - MO Center= -1.2D-16, 9.6D-15, 6.0D-01, r^2= 1.7D+00 + MO Center= -1.4D-16, 9.8D-15, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.155242 4 C py 50 -1.049920 4 C py @@ -8246,9 +7883,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.252019 2 O py 36 -0.252019 3 O py 68 0.244901 5 C py 76 0.202696 6 H s 78 -0.202696 7 H s 57 -0.133267 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.786611D-01 Symmetry=b1 - MO Center= -1.5D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -2.5D-16, -8.5D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.537777 4 C px 67 -1.114966 5 C px @@ -8256,9 +7893,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.344168 1 Na d 1 25 -0.197395 2 O px 39 -0.197395 3 O px 7 -0.191170 1 Na px 59 -0.047232 4 C d 1 28 -0.044449 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.038544D-01 Symmetry=a1 - MO Center= 8.9D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= -1.8D-16, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.508282 4 C s 48 -0.996300 4 C s @@ -8266,9 +7903,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.443269 6 H s 77 -0.443269 7 H s 16 -0.316855 1 Na d 0 65 0.287406 5 C pz 10 -0.259424 1 Na s 13 -0.236011 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.398183D-01 Symmetry=b2 - MO Center= -7.5D-17, 1.2D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= 1.8D-18, 7.2D-15, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.528877 5 C py 54 -2.506107 4 C py @@ -8276,9 +7913,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.159818 5 C py 24 -1.102072 2 O s 38 1.102072 3 O s 27 -0.409226 2 O pz 41 0.409226 3 O pz 26 -0.315488 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.084157D-01 Symmetry=a1 - MO Center= 1.0D-16, 8.3D-14, 5.3D-01, r^2= 4.7D+00 + MO Center= 1.7D-16, 7.5D-14, 5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.513934 4 C s 55 -2.417702 4 C pz @@ -8286,9 +7923,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 -1.181859 4 C s 24 -1.068954 2 O s 38 -1.068954 3 O s 66 1.058460 5 C s 16 -0.882996 1 Na d 0 76 -0.642754 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.391356D-01 Symmetry=a1 - MO Center= 4.1D-17, -1.2D-12, 8.9D-01, r^2= 5.1D+00 + MO Center= 2.5D-17, -2.1D-15, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.201737 4 C pz 69 1.632241 5 C pz @@ -8296,9 +7933,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 1.047308 1 Na s 9 1.052118 1 Na pz 76 -0.825305 6 H s 78 -0.825305 7 H s 16 0.680088 1 Na d 0 51 -0.638259 4 C pz - + Vector 49 Occ=0.000000D+00 E= 9.431502D-01 Symmetry=b2 - MO Center= 4.1D-16, 1.3D-12, 7.1D-01, r^2= 5.0D+00 + MO Center= 8.6D-16, 1.3D-13, 7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.873456 4 C py 26 0.923246 2 O py @@ -8306,9 +7943,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.835016 3 O s 68 -0.798795 5 C py 75 -0.539633 6 H s 77 0.539633 7 H s 27 0.509791 2 O pz 41 -0.509791 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.645547D-01 Symmetry=a1 - MO Center= 1.9D-17, -1.1D-13, 6.5D-01, r^2= 4.7D+00 + MO Center= -3.1D-16, -1.5D-13, 6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.623342 4 C s 66 -1.667107 5 C s @@ -8316,18 +7953,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 40 1.159737 3 O py 62 1.100571 5 C s 24 -0.855107 2 O s 38 -0.855107 3 O s 76 0.734942 6 H s 78 0.734942 7 H s - + Vector 51 Occ=0.000000D+00 E= 9.934842D-01 Symmetry=a2 - MO Center= -6.7D-16, -1.6D-14, -3.2D-02, r^2= 2.7D+00 + MO Center= -9.4D-16, -2.2D-14, -3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.807827 2 O px 39 -0.807827 3 O px 21 -0.679641 2 O px 35 0.679641 3 O px 14 0.229163 1 Na d -2 70 -0.044979 5 C d -2 28 -0.032873 2 O d -2 42 -0.032873 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.076450D+00 Symmetry=b2 - MO Center= 7.5D-17, -2.1D-15, 8.9D-01, r^2= 3.7D+00 + MO Center= 3.5D-17, 2.2D-14, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.323818 4 C py 68 -1.700355 5 C py @@ -8335,9 +7972,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.606916 6 H s 77 0.606916 7 H s 26 -0.486697 2 O py 40 -0.486697 3 O py 22 0.404366 2 O py 36 0.404366 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.099561D+00 Symmetry=a1 - MO Center= -1.1D-17, -1.5D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= -9.3D-17, -6.2D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.293580 5 C s 55 -4.680183 4 C pz @@ -8345,9 +7982,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.544097 5 C s 48 0.998673 4 C s 9 -0.923111 1 Na pz 6 -0.894672 1 Na s 26 -0.736152 2 O py 40 0.736152 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.120129D+00 Symmetry=b1 - MO Center= -3.7D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 + MO Center= 1.1D-16, 2.3D-14, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.068336 2 O px 39 1.068336 3 O px @@ -8355,9 +7992,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664816 3 O px 17 0.269770 1 Na d 1 7 -0.218738 1 Na px 67 0.134758 5 C px 49 0.103646 4 C px 28 -0.065688 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.179882D+00 Symmetry=a1 - MO Center= 3.2D-17, -1.3D-14, 1.2D-01, r^2= 3.5D+00 + MO Center= 4.0D-17, -2.6D-14, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.245135 4 C s 27 -1.298986 2 O pz @@ -8365,9 +8002,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 -0.805781 1 Na s 9 -0.713884 1 Na pz 24 -0.605479 2 O s 38 -0.605479 3 O s 23 0.596114 2 O pz 37 0.596114 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.331926D+00 Symmetry=b2 - MO Center= -6.3D-17, 1.3D-14, -1.6D-01, r^2= 3.8D+00 + MO Center= -2.6D-17, 2.5D-14, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.487930 2 O pz 41 -1.487930 3 O pz @@ -8375,9 +8012,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.719479 1 Na d -1 23 -0.652487 2 O pz 37 0.652487 3 O pz 68 0.490786 5 C py 24 0.472458 2 O s 38 -0.472458 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.400522D+00 Symmetry=b1 - MO Center= 3.3D-18, 9.9D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= -5.3D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628089 4 C d 1 73 -0.502403 5 C d 1 @@ -8385,9 +8022,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.234958 3 O d -2 17 0.143361 1 Na d 1 63 0.121049 5 C px 49 -0.111945 4 C px 25 -0.085724 2 O px 39 -0.085724 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.448096D+00 Symmetry=a2 - MO Center= -4.2D-17, -3.8D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= -5.3D-17, -4.0D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605285 4 C d -2 28 -0.291822 2 O d -2 @@ -8395,9 +8032,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.262398 3 O d 1 70 0.210977 5 C d -2 25 0.140546 2 O px 39 -0.140546 3 O px 14 0.094087 1 Na d -2 21 0.055317 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711092D+00 Symmetry=a2 - MO Center= 2.8D-16, 4.5D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= -2.7D-17, 4.6D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971117 5 C d -2 28 0.123921 2 O d -2 @@ -8405,9 +8042,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082161 3 O d 1 56 -0.068394 4 C d -2 21 -0.051036 2 O px 35 0.051036 3 O px 25 0.045550 2 O px 39 -0.045550 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.727191D+00 Symmetry=a1 - MO Center= 8.9D-17, -3.1D-14, -1.7D-01, r^2= 3.0D+00 + MO Center= 1.3D-16, -4.6D-14, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.456281 2 O s 38 2.456281 3 O s @@ -8415,9 +8052,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.103653 3 O s 9 -0.930968 1 Na pz 6 -0.900450 1 Na s 26 0.880446 2 O py 40 -0.880446 3 O py 66 -0.859502 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.768722D+00 Symmetry=a1 - MO Center= -2.3D-17, 7.6D-14, 6.1D-01, r^2= 2.0D+00 + MO Center= 3.8D-17, 6.1D-14, 6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.589018 4 C s 66 -1.210752 5 C s @@ -8425,9 +8062,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.825655 4 C pz 48 -0.580874 4 C s 20 0.527682 2 O s 34 0.527682 3 O s 58 0.416636 4 C d 0 27 -0.408029 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.835751D+00 Symmetry=b2 - MO Center= 4.1D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 + MO Center= 3.8D-17, 2.4D-13, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565314 2 O d 0 44 -0.565314 3 O d 0 @@ -8435,9 +8072,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 0.288232 1 Na d -1 22 0.274448 2 O py 36 0.274448 3 O py 24 0.273076 2 O s 38 -0.273076 3 O s 8 0.264446 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862998D+00 Symmetry=a2 - MO Center= 8.7D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 + MO Center= 7.8D-16, 3.2D-12, -6.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546356 2 O d 1 45 -0.546356 3 O d 1 @@ -8445,9 +8082,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.127035 1 Na d -2 25 0.088593 2 O px 39 -0.088593 3 O px 21 -0.056571 2 O px 35 0.056571 3 O px 70 -0.028033 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.875704D+00 Symmetry=b1 - MO Center= -3.9D-18, -3.2D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -6.0D-19, -3.2D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614277 2 O d 1 45 0.614277 3 O d 1 @@ -8455,9 +8092,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.220032 3 O d -2 17 0.209134 1 Na d 1 7 -0.140539 1 Na px 67 0.122287 5 C px 59 0.111506 4 C d 1 25 0.106145 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.902084D+00 Symmetry=b2 - MO Center= -7.4D-16, 2.9D-14, 7.4D-02, r^2= 2.6D+00 + MO Center= -7.4D-16, 7.4D-14, 7.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.380698 4 C py 24 3.228122 2 O s @@ -8465,9 +8102,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.142539 2 O s 34 1.142539 3 O s 26 0.737351 2 O py 40 0.737351 3 O py 76 -0.526164 6 H s 78 0.526164 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944674D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.1D-13, 3.2D-01, r^2= 2.4D+00 + MO Center= 1.0D-16, -9.8D-14, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.209786 4 C pz 52 2.083580 4 C s @@ -8475,9 +8112,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.787974 1 Na pz 66 0.775162 5 C s 6 -0.753898 1 Na s 26 -0.544428 2 O py 40 0.544428 3 O py 30 0.515740 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 2.001196D+00 Symmetry=b2 - MO Center= 3.1D-18, -8.4D-14, 3.1D-01, r^2= 2.2D+00 + MO Center= -1.2D-17, -1.0D-13, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.295001 4 C py 24 1.433069 2 O s @@ -8485,9 +8122,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.627096 2 O pz 41 -0.627096 3 O pz 32 0.464961 2 O d 2 46 -0.464961 3 O d 2 57 -0.419534 4 C d -1 71 0.408022 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076178D+00 Symmetry=a1 - MO Center= 6.3D-17, -8.7D-14, 1.2D+00, r^2= 2.1D+00 + MO Center= 1.3D-17, -8.9D-14, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.463945 5 C s 55 -0.976613 4 C pz @@ -8495,9 +8132,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.589868 3 O s 62 -0.453221 5 C s 60 -0.414468 4 C d 2 75 -0.391046 6 H s 77 -0.391046 7 H s 69 -0.368559 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.092767D+00 Symmetry=b1 - MO Center= 2.7D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 2.4D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701820 5 C d 1 53 -0.599646 4 C px @@ -8505,9 +8142,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.393291 2 O d 1 45 -0.393291 3 O d 1 25 0.322343 2 O px 39 0.322343 3 O px 67 0.274409 5 C px 49 -0.240545 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.121221D+00 Symmetry=b2 - MO Center= -3.7D-17, 2.6D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -9.6D-17, 3.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.047682 4 C py 24 1.542251 2 O s @@ -8515,9 +8152,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.766087 5 C d -1 75 -0.638332 6 H s 77 0.638332 7 H s 20 -0.502613 2 O s 34 0.502613 3 O s 27 0.465599 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.190436D+00 Symmetry=a1 - MO Center= 8.1D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 7.9D-17, -5.9D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.378606 4 C pz 69 0.814206 5 C pz @@ -8525,9 +8162,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.573215 5 C d 0 24 0.547258 2 O s 38 0.547258 3 O s 60 0.470903 4 C d 2 75 -0.341662 6 H s 77 -0.341662 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.471842D+00 Symmetry=a1 - MO Center= 3.1D-16, -1.5D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.2D-16, -3.7D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.008171 5 C s 52 -2.463451 4 C s @@ -8535,9 +8172,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.860392 5 C d 0 60 0.620059 4 C d 2 58 -0.500892 4 C d 0 48 0.442107 4 C s 51 -0.374360 4 C pz 65 -0.326644 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.506275D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.8D-14, 4.9D-01, r^2= 1.7D+00 + MO Center= -2.4D-16, -3.7D-14, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.888491 4 C d 1 28 -0.592757 2 O d -2 @@ -8545,18 +8182,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.293685 2 O px 39 -0.293685 3 O px 53 0.218250 4 C px 49 0.195106 4 C px 17 -0.074521 1 Na d 1 7 0.066097 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.668592D+00 Symmetry=a2 - MO Center= 7.9D-17, 6.7D-17, 3.0D-01, r^2= 1.6D+00 + MO Center= 1.5D-16, 3.4D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.038509 4 C d -2 28 0.548506 2 O d -2 42 0.548506 3 O d -2 31 -0.426351 2 O d 1 45 0.426351 3 O d 1 25 0.253569 2 O px 39 -0.253569 3 O px 70 -0.109695 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.815019D+00 Symmetry=b2 - MO Center= -1.1D-17, 4.6D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -9.4D-18, 1.2D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.257195 2 O s 38 -2.257195 3 O s @@ -8564,9 +8201,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.915016 3 O pz 50 0.843823 4 C py 20 -0.831798 2 O s 34 0.831798 3 O s 26 0.803170 2 O py 40 0.803170 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.944100D+00 Symmetry=a1 - MO Center= -5.0D-18, -5.1D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -3.6D-18, -4.1D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.654460 4 C s 24 2.506615 2 O s @@ -8574,9 +8211,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.448700 2 O py 40 -1.448700 3 O py 48 -1.375662 4 C s 32 -0.720107 2 O d 2 46 -0.720107 3 O d 2 20 -0.706372 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005429D+00 Symmetry=b2 - MO Center= 6.0D-17, 3.8D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 3.2D-17, 2.1D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.942029 2 O s 38 -1.942029 3 O s @@ -8584,9 +8221,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 57 -1.153849 4 C d -1 26 0.937770 2 O py 40 0.937770 3 O py 32 -0.619318 2 O d 2 46 0.619318 3 O d 2 68 -0.589705 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.114326D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.9D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.0D-17, 4.6D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136595 4 C s 58 -0.990040 4 C d 0 @@ -8594,7 +8231,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.805311 3 O s 29 -0.748314 2 O d -1 43 0.748314 3 O d -1 27 -0.632931 2 O pz 41 -0.632931 3 O pz 48 0.632634 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -8643,7 +8280,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7545 (Exact = 0.7500) - + center of mass -------------- @@ -8651,109 +8288,97 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 702.048095798855 0.000000000000 0.000000000000 - 0.000000000000 552.210562911045 0.000000000000 - 0.000000000000 0.000000000000 149.837532887810 - + 702.048095801692 0.000000000000 0.000000000000 + 0.000000000000 552.210562913168 0.000000000000 + 0.000000000000 0.000000000000 149.837532888524 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 1 0 0 1 -2.364699 -2.264948 1.074816 -1.174567 - + 2 2 0 0 -20.398714 -11.231350 -9.167364 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.393861 -52.767408 -51.635497 78.009044 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.352584 -157.159531 -143.555646 295.362594 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.6D-04 hess= 1.0D-04 energy= -390.213097 mode=downhill new step= 2.70 predicted energy= -390.213400 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.97397474 - 2 o 8.0000 0.00000000 -1.12622512 -0.02404143 - 3 o 8.0000 0.00000000 1.12622512 -0.02404143 - 4 c 6.0000 0.00000000 0.00000000 0.58639604 - 5 c 6.0000 0.00000000 0.00000000 2.06732279 - 6 h 1.0000 0.00000000 -0.92642916 2.63439062 - 7 h 1.0000 0.00000000 0.92642916 2.63439062 - + 1 na 11.0000 0.00000000 0.00000000 -1.97397469 + 2 o 8.0000 0.00000000 -1.12622511 -0.02404142 + 3 o 8.0000 0.00000000 1.12622511 -0.02404142 + 4 c 6.0000 0.00000000 0.00000000 0.58639603 + 5 c 6.0000 0.00000000 0.00000000 2.06732278 + 6 h 1.0000 0.00000000 -0.92642917 2.63439060 + 7 h 1.0000 0.00000000 0.92642917 2.63439060 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.7168656599 + Effective nuclear repulsion energy (a.u.) 169.7168678181 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.7145309436 - + 0.0000000000 0.0000000000 -1.7145300267 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -8768,18 +8393,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -8789,17 +8414,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.73027137 1.755 - 2 0.00000000 -2.12825688 -0.04543171 1.720 - 3 0.00000000 2.12825688 -0.04543171 1.720 - 4 0.00000000 0.00000000 1.10812783 2.000 - 5 0.00000000 0.00000000 3.90667360 2.000 - 6 0.00000000 -1.75069727 4.97827642 1.300 - 7 0.00000000 1.75069727 4.97827642 1.300 + 1 0.00000000 0.00000000 -3.73027126 1.755 + 2 0.00000000 -2.12825686 -0.04543170 1.720 + 3 0.00000000 2.12825686 -0.04543170 1.720 + 4 0.00000000 0.00000000 1.10812781 2.000 + 5 0.00000000 0.00000000 3.90667358 2.000 + 6 0.00000000 -1.75069728 4.97827638 1.300 + 7 0.00000000 1.75069728 4.97827638 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -8813,7 +8438,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 107.859 angstrom**2 - molecular volume = 64.055 angstrom**3 + molecular volume = 85.286 angstrom**3 G(cav/disp) = 1.399 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -8834,7 +8459,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8852,7 +8477,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -8861,7 +8486,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -8876,7 +8501,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8891,7 +8516,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8905,16 +8530,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8922,17 +8547,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -8940,244 +8565,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 6 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1658407519 -5.60D+02 1.77D-03 2.63D-03 18.9 + d= 0,ls=0.0,diis 1 -390.1658407538 -5.60D+02 1.77D-03 2.63D-03 7.1 1.77D-03 2.56D-03 - d= 0,ls=0.0,diis 2 -390.1684980760 -2.66D-03 4.69D-04 1.35D-03 19.1 + d= 0,ls=0.0,diis 2 -390.1684980779 -2.66D-03 4.69D-04 1.35D-03 7.2 4.51D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1689876850 -4.90D-04 1.40D-04 2.39D-04 19.3 + d= 0,ls=0.0,diis 3 -390.1689876868 -4.90D-04 1.40D-04 2.39D-04 7.3 1.37D-04 2.38D-04 - d= 0,ls=0.0,diis 4 -390.1690615046 -7.38D-05 5.06D-05 5.50D-05 19.5 + d= 0,ls=0.0,diis 4 -390.1690615064 -7.38D-05 5.06D-05 5.50D-05 7.3 4.88D-05 5.32D-05 - d= 0,ls=0.0,diis 5 -390.1690820493 -2.05D-05 1.24D-05 1.73D-06 19.7 + d= 0,ls=0.0,diis 5 -390.1690820511 -2.05D-05 1.24D-05 1.73D-06 7.4 1.18D-05 1.57D-06 - d= 0,ls=0.0,diis 6 -390.1690828892 -8.40D-07 2.23D-06 2.07D-08 20.0 + d= 0,ls=0.0,diis 6 -390.1690828910 -8.40D-07 2.23D-06 2.07D-08 7.5 2.04D-06 1.48D-08 - Alternative 1 - -atmefc- energy = 0.340225772290 - -elcefc- energy = -0.421812177593 - -efcefc- energy = 0.040793202651 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.040793202651 - -allefc- energy = -0.081586405303 -0.081586405303 - -ecos - energy = 0.381018974942 - Alternative 2 - -atmefc- energy = 0.340225772290 - -elcefc- energy = -0.421812177593 - -allefc- energy = -0.081586405303 - -solnrg- energy = -0.040793202651 - -ecos - energy = 0.381018974942 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2098761037 -4.08D-02 1.57D-03 2.49D-03 20.2 + d= 0,ls=0.0,diis 1 -390.2098761039 -4.08D-02 1.57D-03 2.49D-03 7.6 1.57D-03 2.44D-03 - Alternative 1 - -atmefc- energy = 0.365003406074 - -elcefc- energy = -0.460659419382 - -efcefc- energy = 0.047828006654 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047828006654 - -allefc- energy = -0.095656013308 -0.095656013308 - -ecos - energy = 0.412831412728 - Alternative 2 - -atmefc- energy = 0.365003406074 - -elcefc- energy = -0.460659419382 - -allefc- energy = -0.095656013308 - -solnrg- energy = -0.047828006654 - -ecos - energy = 0.412831412728 - d= 0,ls=0.0,diis 2 -390.2130804790 -3.20D-03 3.66D-04 8.31D-04 20.5 + d= 0,ls=0.0,diis 2 -390.2130804791 -3.20D-03 3.66D-04 8.31D-04 7.7 3.49D-04 8.02D-04 - Alternative 1 - -atmefc- energy = 0.353641099158 - -elcefc- energy = -0.448205367792 - -efcefc- energy = 0.047282134317 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047282134317 - -allefc- energy = -0.094564268634 -0.094564268634 - -ecos - energy = 0.400923233475 - Alternative 2 - -atmefc- energy = 0.353641099158 - -elcefc- energy = -0.448205367792 - -allefc- energy = -0.094564268634 - -solnrg- energy = -0.047282134317 - -ecos - energy = 0.400923233475 - d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 20.7 + d= 0,ls=0.0,diis 3 -390.2132957155 -2.15D-04 1.43D-04 3.39D-04 7.8 1.40D-04 3.34D-04 - Alternative 1 - -atmefc- energy = 0.355918131479 - -elcefc- energy = -0.451109311780 - -efcefc- energy = 0.047595590151 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047595590151 - -allefc- energy = -0.095191180301 -0.095191180301 - -ecos - energy = 0.403513721630 - Alternative 2 - -atmefc- energy = 0.355918131479 - -elcefc- energy = -0.451109311780 - -allefc- energy = -0.095191180301 - -solnrg- energy = -0.047595590151 - -ecos - energy = 0.403513721630 - d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 20.9 + d= 0,ls=0.0,diis 4 -390.2134089207 -1.13D-04 4.49D-05 4.06D-05 7.9 4.46D-05 4.00D-05 - Alternative 1 - -atmefc- energy = 0.356484822100 - -elcefc- energy = -0.451814398968 - -efcefc- energy = 0.047664788434 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047664788434 - -allefc- energy = -0.095329576868 -0.095329576868 - -ecos - energy = 0.404149610534 - Alternative 2 - -atmefc- energy = 0.356484822100 - -elcefc- energy = -0.451814398968 - -allefc- energy = -0.095329576868 - -solnrg- energy = -0.047664788434 - -ecos - energy = 0.404149610534 - d= 0,ls=0.0,diis 5 -390.2134252346 -1.63D-05 1.00D-05 1.12D-06 21.2 + d= 0,ls=0.0,diis 5 -390.2134252347 -1.63D-05 1.00D-05 1.12D-06 8.0 8.78D-06 9.36D-07 - Alternative 1 - -atmefc- energy = 0.356035221034 - -elcefc- energy = -0.451386106266 - -efcefc- energy = 0.047675442616 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.047675442616 - -allefc- energy = -0.095350885232 -0.095350885232 - -ecos - energy = 0.403710663650 - Alternative 2 - -atmefc- energy = 0.356035221034 - -elcefc- energy = -0.451386106266 - -allefc- energy = -0.095350885232 - -solnrg- energy = -0.047675442616 - -ecos - energy = 0.403710663650 - d= 0,ls=0.0,diis 6 -390.2134257576 -5.23D-07 1.46D-06 1.73D-08 21.4 + d= 0,ls=0.0,diis 6 -390.2134257577 -5.23D-07 1.46D-06 1.73D-08 8.1 1.60D-06 1.81D-08 - Total DFT energy = -390.213425757644 - One electron energy = -878.928110157881 - Coulomb energy = 361.925257330474 - Exchange-Corr. energy = -43.331149253828 - Nuclear repulsion energy = 169.716865659940 + Total DFT energy = -390.213425757690 + One electron energy = -878.928114383360 + Coulomb energy = 361.925259454434 + Exchange-Corr. energy = -43.331149278890 + Nuclear repulsion energy = 169.716867818092 - COSMO energy = 0.403710663650 + COSMO energy = 0.403710632034 Numeric. integr. density = 40.999998684470 - Total iterative time = 3.1s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.169082889170 - sol phase energy = -390.213425757644 - (electrostatic) solvation energy = 0.044342868474 ( 27.83 kcal/mol) - + gas phase energy = -390.169082890971 + sol phase energy = -390.213425757690 + (electrostatic) solvation energy = 0.044342866719 ( 27.83 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.4D-23, -1.9D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 7.6D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909571D+01 Symmetry=b2 - MO Center= 2.8D-17, -2.4D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= -2.8D-17, -4.8D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909564D+01 Symmetry=a1 - MO Center= -1.3D-20, 2.4D-10, -2.4D-02, r^2= 1.3D+00 + MO Center= -4.3D-21, 4.8D-10, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703674 2 O s 33 0.703674 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027932D+01 Symmetry=a1 - MO Center= 1.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 3.3D-20, -1.5D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995143 4 C s 48 0.036463 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019685D+01 Symmetry=a1 - MO Center= 4.2D-21, -4.9D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.5D-21, -3.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994990 5 C s 62 0.035429 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179755D+00 Symmetry=a1 - MO Center= 9.8D-18, 3.7D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -1.7D-17, 7.9D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026715 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113209D+00 Symmetry=a1 - MO Center= -7.1D-16, -6.4D-16, -1.9D+00, r^2= 3.6D-01 + MO Center= 2.1D-15, -1.3D-16, -1.9D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.979828 1 Na pz 24 0.046889 2 O s 38 0.046889 3 O s 20 0.041937 2 O s 34 0.041937 3 O s 48 0.033436 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112519D+00 Symmetry=b1 - MO Center= 6.7D-16, 3.3D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -2.0D-15, -2.5D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995989 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111536D+00 Symmetry=b2 - MO Center= -8.6D-29, 7.0D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.7D-17, 1.5D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994629 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.023829D+00 Symmetry=a1 - MO Center= 1.7D-17, 6.3D-15, 1.1D-01, r^2= 1.2D+00 + MO Center= -5.9D-17, 3.1D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.279962 2 O s 34 0.279962 3 O s @@ -9185,9 +8728,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.254567 4 C s 5 -0.175507 1 Na pz 47 -0.132275 4 C s 19 -0.129401 2 O s 33 -0.129401 3 O s 22 0.098082 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330574D-01 Symmetry=b2 - MO Center= -3.0D-16, -7.1D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 7.8D-16, -1.1D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.338607 2 O s 38 -0.338607 3 O s @@ -9195,9 +8738,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 -0.254072 4 C py 19 -0.152030 2 O s 33 0.152030 3 O s 22 0.075410 2 O py 36 0.075410 3 O py 23 0.050651 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.145438D-01 Symmetry=a1 - MO Center= -9.9D-17, 1.3D-15, 1.8D+00, r^2= 1.3D+00 + MO Center= -1.3D-16, -6.0D-17, 1.8D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.378102 5 C s 66 0.375148 5 C s @@ -9205,9 +8748,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.121654 4 C s 75 0.121576 6 H s 77 0.121576 7 H s 24 -0.112689 2 O s 38 -0.112689 3 O s 20 -0.094168 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.137091D-01 Symmetry=a1 - MO Center= -6.6D-17, 4.0D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= 2.4D-17, -2.5D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.312272 5 C pz 48 -0.271271 4 C s @@ -9215,9 +8758,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 0.219851 3 O s 20 0.143343 2 O s 34 0.143343 3 O s 75 0.132966 6 H s 77 0.132966 7 H s 66 0.131952 5 C s - + Vector 14 Occ=1.000000D+00 E=-4.432202D-01 Symmetry=b2 - MO Center= -3.8D-16, -9.3D-15, 1.4D+00, r^2= 2.7D+00 + MO Center= 8.2D-16, 3.3D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.371490 5 C py 50 0.221194 4 C py @@ -9225,9 +8768,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 68 0.172437 5 C py 23 -0.169198 2 O pz 37 0.169198 3 O pz 24 0.162904 2 O s 38 -0.162904 3 O s 22 -0.125695 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.362904D-01 Symmetry=a1 - MO Center= -2.3D-16, 7.7D-15, 5.0D-01, r^2= 2.4D+00 + MO Center= 1.4D-15, -1.9D-14, 5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.342424 4 C pz 22 -0.304355 2 O py @@ -9235,18 +8778,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.205269 2 O s 38 0.205269 3 O s 26 -0.177326 2 O py 40 0.177326 3 O py 69 -0.126717 5 C pz 20 0.113616 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.056401D-01 Symmetry=b1 - MO Center= 1.0D-17, 2.6D-15, 4.0D-01, r^2= 1.7D+00 + + Vector 16 Occ=1.000000D+00 E=-4.056402D-01 Symmetry=b1 + MO Center= -1.6D-15, -2.8D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365511 4 C px 21 0.304232 2 O px 35 0.304232 3 O px 25 0.188181 2 O px 39 0.188181 3 O px 53 0.188420 4 C px 63 0.169828 5 C px 67 0.103689 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.883597D-01 Symmetry=b2 - MO Center= 6.7D-16, 8.0D-17, 8.4D-01, r^2= 3.1D+00 + MO Center= 4.3D-16, -1.1D-14, 8.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.294142 4 C py 64 -0.277156 5 C py @@ -9254,9 +8797,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 23 -0.192843 2 O pz 37 0.192843 3 O pz 75 0.158601 6 H s 77 -0.158601 7 H s 76 0.151822 6 H s 78 -0.151822 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.672332D-01 Symmetry=a1 - MO Center= -7.9D-17, -8.8D-17, 2.1D-01, r^2= 2.3D+00 + MO Center= 1.1D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403446 2 O pz 37 0.403446 3 O pz @@ -9264,17 +8807,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 65 0.238876 5 C pz 66 -0.232249 5 C s 6 -0.183576 1 Na s 51 -0.126205 4 C pz 69 0.111032 5 C pz 76 0.098324 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.633521D-01 Symmetry=a2 - MO Center= -1.4D-16, 3.0D-15, -1.3D-02, r^2= 1.8D+00 + MO Center= -2.3D-15, -2.3D-14, -1.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456705 2 O px 35 -0.456705 3 O px 25 0.356622 2 O px 39 -0.356622 3 O px 56 -0.040728 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.430517D-01 Symmetry=b2 - MO Center= -2.5D-16, -3.3D-15, 7.0D-02, r^2= 2.1D+00 + MO Center= -1.7D-16, -2.2D-14, 7.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.333391 2 O pz 37 0.333391 3 O pz @@ -9282,9 +8825,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 0.261522 2 O py 40 0.261522 3 O py 27 -0.226173 2 O pz 41 0.226173 3 O pz 54 0.146543 4 C py 64 -0.072341 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.325427D-01 Symmetry=b1 - MO Center= 1.6D-16, -6.9D-15, 1.7D+00, r^2= 1.9D+00 + MO Center= 2.7D-16, 2.4D-14, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.551522 5 C px 67 0.470455 5 C px @@ -9292,9 +8835,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.153263 2 O px 39 -0.153263 3 O px 7 -0.045084 1 Na px 59 -0.031472 4 C d 1 49 0.031039 4 C px - - Vector 22 Occ=0.000000D+00 E=-3.795759D-03 Symmetry=a1 - MO Center= -1.0D-15, 5.7D-16, -2.3D+00, r^2= 9.1D+00 + + Vector 22 Occ=0.000000D+00 E=-3.795758D-03 Symmetry=a1 + MO Center= -3.4D-16, -4.1D-16, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150778 1 Na s 2 -0.198572 1 Na s @@ -9302,17 +8845,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.132616 3 O s 9 -0.112418 1 Na pz 6 -0.103021 1 Na s 23 0.065469 2 O pz 37 0.065469 3 O pz 20 -0.060379 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.851190D-02 Symmetry=b1 - MO Center= 8.3D-16, -1.0D-17, -1.9D+00, r^2= 1.4D+01 + MO Center= 1.6D-14, 7.1D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.020269 1 Na px 49 -0.159402 4 C px 53 -0.158890 4 C px 3 -0.058803 1 Na px 67 0.054672 5 C px 7 -0.029180 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.919946D-02 Symmetry=b2 - MO Center= 4.1D-16, -1.5D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 1.9D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089281 1 Na py 24 0.113963 2 O s @@ -9320,9 +8863,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 0.053523 4 C py 26 -0.051077 2 O py 40 -0.051077 3 O py 20 0.048578 2 O s 22 -0.048756 2 O py 34 -0.048578 3 O s - + Vector 25 Occ=0.000000D+00 E= 3.498997D-02 Symmetry=a1 - MO Center= 2.2D-18, 1.1D-14, -1.6D+00, r^2= 1.6D+01 + MO Center= -1.2D-14, 2.4D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225139 1 Na pz 10 0.458401 1 Na s @@ -9330,9 +8873,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.237920 1 Na pz 24 -0.175424 2 O s 38 -0.175424 3 O s 55 -0.121954 4 C pz 69 -0.095629 5 C pz 76 0.095414 6 H s - + Vector 26 Occ=0.000000D+00 E= 7.917243D-02 Symmetry=b1 - MO Center= 7.4D-17, 1.1D-15, 5.0D-01, r^2= 2.7D+00 + MO Center= -7.6D-16, -1.9D-16, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.627437 4 C px 49 0.573093 4 C px @@ -9340,9 +8883,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.339400 3 O px 21 -0.298896 2 O px 35 -0.298896 3 O px 11 0.264510 1 Na px 63 -0.230287 5 C px 7 -0.156234 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.333778D-01 Symmetry=a1 - MO Center= 6.5D-16, 1.0D-14, -3.0D+00, r^2= 9.4D+00 + MO Center= 6.4D-16, 4.0D-15, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.970444 1 Na s 10 -1.697248 1 Na s @@ -9350,9 +8893,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 66 0.117670 5 C s 76 -0.082516 6 H s 78 -0.082516 7 H s 5 0.080241 1 Na pz 52 0.080326 4 C s 23 0.073741 2 O pz - + Vector 28 Occ=0.000000D+00 E= 1.498841D-01 Symmetry=a1 - MO Center= 2.5D-17, -1.6D-16, 2.4D+00, r^2= 4.6D+00 + MO Center= 1.8D-15, 1.5D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.858802 5 C s 76 -1.411752 6 H s @@ -9360,9 +8903,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 10 0.363857 1 Na s 13 0.260156 1 Na pz 65 0.237902 5 C pz 6 -0.206191 1 Na s 62 0.178615 5 C s 61 -0.123477 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.671391D-01 Symmetry=b2 - MO Center= -6.4D-18, -3.0D-15, 1.1D+00, r^2= 9.0D+00 + MO Center= 9.6D-16, -2.4D-14, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.284096 6 H s 78 -1.284096 7 H s @@ -9370,9 +8913,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.460506 1 Na py 64 0.342128 5 C py 54 -0.137313 4 C py 4 -0.127646 1 Na py 50 0.109633 4 C py 24 0.077961 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.777214D-01 Symmetry=b1 - MO Center= -2.3D-16, 1.3D-15, -1.9D+00, r^2= 7.8D+00 + MO Center= -8.1D-15, -5.3D-17, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382499 1 Na px 11 -0.859769 1 Na px @@ -9380,9 +8923,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.097456 3 O px 21 -0.092807 2 O px 35 -0.092807 3 O px 53 0.057606 4 C px 63 0.040820 5 C px 49 0.028057 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.000022D-01 Symmetry=b2 - MO Center= 5.3D-16, 5.9D-16, -6.5D-01, r^2= 1.1D+01 + MO Center= 1.1D-15, 5.2D-15, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.201225 1 Na py 76 -0.962819 6 H s @@ -9390,9 +8933,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.712148 1 Na py 64 -0.261264 5 C py 4 -0.179970 1 Na py 24 0.162160 2 O s 38 -0.162160 3 O s 54 0.139988 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.309100D-01 Symmetry=a1 - MO Center= -4.9D-16, -9.6D-15, -7.1D-01, r^2= 8.1D+00 + MO Center= 4.3D-16, -8.7D-15, -7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.474475 4 C s 9 1.431441 1 Na pz @@ -9400,9 +8943,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.952706 4 C pz 6 0.886259 1 Na s 13 -0.694328 1 Na pz 10 -0.498821 1 Na s 24 -0.366708 2 O s 38 -0.366708 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.784700D-01 Symmetry=a1 - MO Center= -2.6D-17, -1.1D-15, 6.1D-01, r^2= 5.9D+00 + MO Center= 1.1D-16, -8.7D-16, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.704361 4 C s 69 1.798545 5 C pz @@ -9410,19 +8953,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.816210 1 Na pz 6 -0.521794 1 Na s 76 -0.424210 6 H s 78 -0.424210 7 H s 13 0.375087 1 Na pz 27 -0.361293 2 O pz - + Vector 34 Occ=0.000000D+00 E= 3.725745D-01 Symmetry=a1 - MO Center= 5.6D-17, 4.9D-16, -4.3D-02, r^2= 3.6D+00 + MO Center= 6.8D-17, -9.8D-14, -4.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.955874 4 C pz 52 -1.410294 4 C s - 24 1.026998 2 O s 38 1.026998 3 O s + 55 1.955874 4 C pz 52 -1.410295 4 C s + 24 1.026999 2 O s 38 1.026999 3 O s 69 1.026312 5 C pz 66 -1.016700 5 C s 26 0.766385 2 O py 40 -0.766385 3 O py 51 0.431360 4 C pz 9 0.296681 1 Na pz - + Vector 35 Occ=0.000000D+00 E= 3.807640D-01 Symmetry=b2 - MO Center= 5.6D-17, -2.1D-15, 6.7D-01, r^2= 4.7D+00 + MO Center= 1.7D-16, 1.2D-13, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.534261 4 C py 24 1.522678 2 O s @@ -9430,16 +8973,16 @@ File balance: exchanges= 3 moved= 6 time= 0.0 76 -0.788159 6 H s 78 0.788159 7 H s 26 0.487299 2 O py 40 0.487299 3 O py 27 0.464845 2 O pz 41 -0.464845 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.142204D-01 Symmetry=a2 - MO Center= -7.4D-16, -3.9D-17, -2.0D+00, r^2= 2.8D+00 + MO Center= -2.4D-15, 1.5D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997990 1 Na d -2 21 0.097913 2 O px 35 -0.097913 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.190414D-01 Symmetry=b1 - MO Center= -2.7D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 1.1D-15, 3.0D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965993 1 Na d 1 53 -0.245874 4 C px @@ -9447,19 +8990,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 0.139401 3 O px 25 0.104580 2 O px 39 0.104580 3 O px 67 0.073144 5 C px 63 -0.036290 5 C px 31 -0.028962 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.211372D-01 Symmetry=a1 - MO Center= 3.1D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + MO Center= -9.9D-16, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923890 1 Na d 2 55 0.746129 4 C pz + 18 0.923890 1 Na d 2 55 0.746130 4 C pz 69 0.704431 5 C pz 66 -0.540654 5 C s 24 0.323149 2 O s 38 0.323149 3 O s 16 0.255631 1 Na d 0 51 0.256438 4 C pz 26 0.237531 2 O py 40 -0.237531 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.381364D-01 Symmetry=b1 - MO Center= -3.0D-17, 5.3D-18, 1.9D+00, r^2= 2.5D+00 + MO Center= 3.2D-15, -2.3D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.014614 5 C px 63 0.981409 5 C px @@ -9467,9 +9010,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 11 0.150068 1 Na px 17 -0.089736 1 Na d 1 7 -0.061251 1 Na px 21 0.046357 2 O px 35 0.046357 3 O px 73 0.027077 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.431293D-01 Symmetry=b2 - MO Center= -1.5D-16, -1.7D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.8D-16, -3.2D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191042 1 Na d -1 54 -0.922829 4 C py @@ -9477,29 +9020,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 0.411428 3 O pz 23 -0.241803 2 O pz 37 0.241803 3 O pz 76 0.206950 6 H s 78 -0.206950 7 H s 24 -0.174950 2 O s - + Vector 41 Occ=0.000000D+00 E= 5.676130D-01 Symmetry=a1 - MO Center= -2.1D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 + MO Center= 1.4D-16, 4.3D-14, -6.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.123985 5 C pz 16 1.063927 1 Na d 0 - 9 1.017710 1 Na pz 6 0.814451 1 Na s + 69 1.123986 5 C pz 16 1.063927 1 Na d 0 + 9 1.017711 1 Na pz 6 0.814451 1 Na s 55 0.754119 4 C pz 52 0.550518 4 C s 48 -0.417219 4 C s 66 -0.393415 5 C s 65 -0.375720 5 C pz 18 -0.368204 1 Na d 2 - + Vector 42 Occ=0.000000D+00 E= 5.807023D-01 Symmetry=a1 - MO Center= -5.5D-17, 6.5D-15, 1.3D+00, r^2= 3.7D+00 + MO Center= 1.6D-15, 5.7D-15, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.381285 5 C pz 52 1.074343 4 C s + 69 1.381284 5 C pz 52 1.074342 4 C s 65 -0.770402 5 C pz 51 -0.607644 4 C pz - 55 0.569554 4 C pz 16 -0.409725 1 Na d 0 + 55 0.569554 4 C pz 16 -0.409726 1 Na d 0 75 -0.267538 6 H s 77 -0.267538 7 H s - 66 -0.235391 5 C s 9 -0.232381 1 Na pz - + 66 -0.235391 5 C s 9 -0.232382 1 Na pz + Vector 43 Occ=0.000000D+00 E= 6.367252D-01 Symmetry=b2 - MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= 2.0D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -1.138477 4 C py 50 1.044819 4 C py @@ -9507,9 +9050,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 68 -0.283289 5 C py 22 0.250966 2 O py 36 0.250966 3 O py 76 -0.206785 6 H s 78 0.206785 7 H s 57 0.128761 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.639119D-01 Symmetry=b1 - MO Center= -2.9D-16, -7.2D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -8.5D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.648178 4 C px 49 -0.916075 4 C px @@ -9517,9 +9060,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 0.377308 1 Na d 1 25 -0.202765 2 O px 39 -0.202765 3 O px 7 -0.177527 1 Na px 28 -0.050481 2 O d -2 42 0.050481 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.879849D-01 Symmetry=a1 - MO Center= 6.1D-17, -2.2D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= -3.5D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.330568 4 C s 66 1.007453 5 C s @@ -9527,9 +9070,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.433505 6 H s 77 -0.433505 7 H s 65 0.308279 5 C pz 16 -0.278895 1 Na d 0 10 -0.269687 1 Na s 13 -0.249204 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.292492D-01 Symmetry=b2 - MO Center= 1.1D-17, 5.5D-15, 2.1D+00, r^2= 3.1D+00 + MO Center= -4.9D-17, 3.5D-15, 2.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.550079 5 C py 54 -2.563580 4 C py @@ -9537,9 +9080,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 64 -1.147225 5 C py 24 -1.128820 2 O s 38 1.128820 3 O s 27 -0.416531 2 O pz 41 0.416531 3 O pz 26 -0.329098 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.994546D-01 Symmetry=a1 - MO Center= 8.2D-17, 1.1D-13, 6.9D-01, r^2= 4.5D+00 + + Vector 47 Occ=0.000000D+00 E= 8.994547D-01 Symmetry=a1 + MO Center= 2.4D-16, 1.1D-13, 6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.644379 4 C s 55 -2.058950 4 C pz @@ -9547,19 +9090,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 -1.065309 2 O s 38 -1.065309 3 O s 6 -1.029202 1 Na s 66 0.845155 5 C s 16 -0.789662 1 Na d 0 76 -0.684347 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363713D-01 Symmetry=a1 - MO Center= -8.7D-18, -9.6D-13, 1.2D+00, r^2= 5.1D+00 + MO Center= 5.0D-16, -9.3D-13, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.281243 4 C pz 69 1.459994 5 C pz - 9 1.126235 1 Na pz 76 -1.045877 6 H s - 78 -1.045877 7 H s 6 1.024071 1 Na s - 62 -0.994325 5 C s 16 0.746783 1 Na d 0 + 55 3.281244 4 C pz 69 1.459994 5 C pz + 9 1.126235 1 Na pz 76 -1.045876 6 H s + 78 -1.045876 7 H s 6 1.024071 1 Na s + 62 -0.994324 5 C s 16 0.746783 1 Na d 0 24 0.636441 2 O s 38 0.636441 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.400063D-01 Symmetry=b2 - MO Center= 1.0D-15, 7.7D-13, 7.7D-01, r^2= 5.0D+00 + MO Center= 1.4D-15, 6.7D-13, 7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.856136 4 C py 26 0.897749 2 O py @@ -9567,28 +9110,28 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.814415 3 O s 68 -0.770409 5 C py 75 -0.553909 6 H s 77 0.553909 7 H s 27 0.497510 2 O pz 41 -0.497510 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.558750D-01 Symmetry=a1 - MO Center= 5.4D-17, 1.2D-13, 2.7D-01, r^2= 4.4D+00 + MO Center= 1.2D-16, 2.0D-13, 2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.596514 4 C s 66 -2.258461 5 C s + 52 2.596515 4 C s 66 -2.258461 5 C s 26 -1.072539 2 O py 40 1.072539 3 O py 62 0.867819 5 C s 22 0.568052 2 O py - 36 -0.568052 3 O py 24 -0.558261 2 O s - 38 -0.558261 3 O s 76 0.473746 6 H s - + 36 -0.568052 3 O py 24 -0.558262 2 O s + 38 -0.558262 3 O s 76 0.473747 6 H s + Vector 51 Occ=0.000000D+00 E= 9.848477D-01 Symmetry=a2 - MO Center= -1.1D-15, -2.1D-14, -3.3D-02, r^2= 2.7D+00 + MO Center= -1.5D-15, -1.2D-14, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.805708 2 O px 39 -0.805708 3 O px 21 -0.676932 2 O px 35 0.676932 3 O px 14 0.224458 1 Na d -2 70 -0.049345 5 C d -2 28 -0.031531 2 O d -2 42 -0.031531 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.072979D+00 Symmetry=b2 - MO Center= 2.0D-16, 1.2D-13, 8.6D-01, r^2= 3.7D+00 + MO Center= 9.4D-17, -6.7D-15, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.231806 4 C py 68 -1.638130 5 C py @@ -9596,9 +9139,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.592574 6 H s 77 0.592574 7 H s 26 -0.508890 2 O py 40 -0.508890 3 O py 22 0.411552 2 O py 36 0.411552 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.087909D+00 Symmetry=a1 - MO Center= -1.1D-16, -1.5D-13, 1.2D+00, r^2= 4.0D+00 + MO Center= -1.5D-17, -3.8D-14, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.213748 5 C s 55 -4.859250 4 C pz @@ -9606,9 +9149,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 62 -1.437146 5 C s 48 1.022786 4 C s 9 -0.924562 1 Na pz 6 -0.868349 1 Na s 26 -0.769751 2 O py 40 0.769751 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.110068D+00 Symmetry=b1 - MO Center= 1.1D-16, 2.2D-14, -4.2D-02, r^2= 3.1D+00 + MO Center= -1.8D-16, 1.2D-14, -4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059987 2 O px 39 1.059987 3 O px @@ -9616,29 +9159,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 -0.662328 3 O px 17 0.270973 1 Na d 1 7 -0.212531 1 Na px 67 0.139762 5 C px 49 0.104653 4 C px 73 -0.066327 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177367D+00 Symmetry=a1 - MO Center= 1.3D-17, -2.0D-14, 1.3D-01, r^2= 3.5D+00 + MO Center= 3.2D-16, -3.2D-15, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.129824 4 C s 27 -1.279033 2 O pz + 52 2.129825 4 C s 27 -1.279033 2 O pz 41 -1.279033 3 O pz 6 -0.829911 1 Na s - 9 -0.760048 1 Na pz 66 -0.699401 5 C s + 9 -0.760048 1 Na pz 66 -0.699402 5 C s 24 -0.636744 2 O s 38 -0.636744 3 O s 23 0.599411 2 O pz 37 0.599411 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=b2 - MO Center= -8.0D-17, 1.4D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= -1.1D-16, -2.4D-15, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.465836 2 O pz 41 -1.465836 3 O pz 54 1.327486 4 C py 8 -0.758157 1 Na py 15 -0.704252 1 Na d -1 23 -0.651255 2 O pz 37 0.651255 3 O pz 24 0.468998 2 O s - 38 -0.468998 3 O s 68 0.462633 5 C py - + 38 -0.468998 3 O s 68 0.462634 5 C py + Vector 57 Occ=0.000000D+00 E= 1.375887D+00 Symmetry=b1 - MO Center= 7.2D-18, 7.3D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 4.4D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.607436 4 C d 1 73 -0.538182 5 C d 1 @@ -9646,9 +9189,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.226914 3 O d -2 17 0.126479 1 Na d 1 25 -0.124482 2 O px 39 -0.124482 3 O px 63 0.111243 5 C px 49 -0.107878 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441819D+00 Symmetry=a2 - MO Center= 1.7D-17, -1.3D-14, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.1D-16, -1.2D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.597728 4 C d -2 28 -0.287021 2 O d -2 @@ -9656,9 +9199,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 0.257720 2 O d 1 45 -0.257720 3 O d 1 25 0.144149 2 O px 39 -0.144149 3 O px 14 0.090734 1 Na d -2 21 0.045881 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.651299D+00 Symmetry=a2 - MO Center= 1.3D-16, 5.6D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 1.6D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.957095 5 C d -2 28 0.134753 2 O d -2 @@ -9666,19 +9209,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 -0.100707 2 O d 1 45 0.100707 3 O d 1 21 -0.055114 2 O px 35 0.055114 3 O px 25 0.037176 2 O px 39 -0.037176 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.722018D+00 Symmetry=a1 - MO Center= 1.8D-16, -2.0D-14, -5.1D-02, r^2= 3.0D+00 + MO Center= 1.5D-16, -3.7D-15, -5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213127 2 O s 38 2.213127 3 O s 55 1.698376 4 C pz 20 -0.994979 2 O s 34 -0.994979 3 O s 9 -0.899894 1 Na pz - 6 -0.856920 1 Na s 26 0.805153 2 O py + 6 -0.856921 1 Na s 26 0.805153 2 O py 40 -0.805153 3 O py 66 -0.791842 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.757452D+00 Symmetry=a1 - MO Center= -3.6D-17, 5.7D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -8.8D-17, 4.9D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.561697 4 C s 24 -1.410118 2 O s @@ -9686,9 +9229,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 0.692413 2 O s 34 0.692413 3 O s 48 -0.502862 4 C s 55 0.502394 4 C pz 26 -0.489878 2 O py 40 0.489878 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.832005D+00 Symmetry=b2 - MO Center= 6.4D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= 2.9D-17, 2.4D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.595329 5 C py 30 0.565685 2 O d 0 @@ -9696,9 +9239,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 22 0.275080 2 O py 36 0.275080 3 O py 15 0.264096 1 Na d -1 8 0.240393 1 Na py 54 -0.221048 4 C py 50 0.210403 4 C py - + Vector 63 Occ=0.000000D+00 E= 1.857722D+00 Symmetry=a2 - MO Center= 9.0D-16, 1.9D-11, -6.3D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 1.8D-11, -6.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545421 2 O d 1 45 -0.545421 3 O d 1 @@ -9706,9 +9249,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 14 0.121249 1 Na d -2 25 0.084417 2 O px 39 -0.084417 3 O px 21 -0.054502 2 O px 35 0.054502 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859975D+00 Symmetry=b1 - MO Center= -5.8D-17, -1.9D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -3.9D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.587136 2 O d 1 45 0.587136 3 O d 1 @@ -9716,9 +9259,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.248029 3 O d -2 17 0.202464 1 Na d 1 59 0.153416 4 C d 1 67 0.142022 5 C px 7 -0.134424 1 Na px 53 -0.131551 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.895753D+00 Symmetry=b2 - MO Center= -7.9D-16, 6.5D-14, 6.9D-02, r^2= 2.6D+00 + MO Center= -7.8D-16, 6.6D-14, 6.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.340314 4 C py 24 3.193332 2 O s @@ -9726,19 +9269,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 -1.132288 2 O s 34 1.132288 3 O s 26 0.729295 2 O py 40 0.729295 3 O py 76 -0.509206 6 H s 78 0.509206 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.940814D+00 Symmetry=a1 - MO Center= 1.4D-16, -9.5D-14, 3.8D-01, r^2= 2.5D+00 + MO Center= 2.0D-16, -1.4D-13, 3.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.247452 4 C pz 52 -1.992121 4 C s 24 1.063103 2 O s 38 1.063103 3 O s - 66 -0.916901 5 C s 9 0.789134 1 Na pz + 66 -0.916900 5 C s 9 0.789134 1 Na pz 6 0.742620 1 Na s 26 0.534702 2 O py 40 -0.534702 3 O py 30 -0.495778 2 O d 0 - + Vector 67 Occ=0.000000D+00 E= 1.995619D+00 Symmetry=b2 - MO Center= 1.5D-17, 1.9D-14, 3.2D-01, r^2= 2.3D+00 + MO Center= 4.3D-18, 8.9D-14, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.277859 4 C py 24 1.422674 2 O s @@ -9746,9 +9289,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 27 0.618399 2 O pz 41 -0.618399 3 O pz 32 0.464588 2 O d 2 46 -0.464588 3 O d 2 57 -0.423267 4 C d -1 71 0.416130 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.028643D+00 Symmetry=a1 - MO Center= 1.1D-16, -2.2D-13, 1.3D+00, r^2= 2.3D+00 + MO Center= 6.2D-17, -2.4D-13, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.550771 5 C s 55 -0.894605 4 C pz @@ -9756,9 +9299,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.557955 3 O s 75 -0.438517 6 H s 77 -0.438517 7 H s 62 -0.433642 5 C s 69 -0.398632 5 C pz 30 -0.295424 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.063189D+00 Symmetry=b1 - MO Center= -2.8D-17, -2.6D-14, 7.9D-01, r^2= 2.3D+00 + MO Center= 4.5D-18, -2.7D-14, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.670802 5 C d 1 53 -0.585143 4 C px @@ -9766,9 +9309,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 28 0.378088 2 O d -2 42 -0.378088 3 O d -2 25 0.305792 2 O px 39 0.305792 3 O px 67 0.268980 5 C px 59 0.236292 4 C d 1 - + Vector 70 Occ=0.000000D+00 E= 2.113775D+00 Symmetry=b2 - MO Center= -3.9D-17, 3.4D-14, 1.3D+00, r^2= 2.4D+00 + MO Center= -3.0D-17, 2.8D-14, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.041154 4 C py 24 1.531711 2 O s @@ -9776,9 +9319,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 71 -0.759275 5 C d -1 75 -0.638072 6 H s 77 0.638072 7 H s 20 -0.497698 2 O s 34 0.497698 3 O s 27 0.468434 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.175610D+00 Symmetry=a1 - MO Center= 6.7D-17, -6.4D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 5.7D-17, -6.7D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.416766 4 C pz 66 -0.826394 5 C s @@ -9786,9 +9329,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 0.592902 3 O s 72 -0.579068 5 C d 0 74 -0.555313 5 C d 2 60 0.525380 4 C d 2 48 0.354532 4 C s 51 0.316509 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.448672D+00 Symmetry=a1 - MO Center= 2.6D-16, -3.8D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 2.4D-16, -5.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.964411 5 C s 52 -2.467863 4 C s @@ -9796,9 +9339,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 0.849627 5 C d 0 60 0.624180 4 C d 2 58 -0.516020 4 C d 0 48 0.467152 4 C s 51 -0.376742 4 C pz 65 -0.335891 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.489618D+00 Symmetry=b1 - MO Center= -1.8D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 + MO Center= -1.4D-16, -3.4D-14, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885540 4 C d 1 28 -0.600665 2 O d -2 @@ -9806,18 +9349,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.298866 2 O px 39 -0.298866 3 O px 53 0.234883 4 C px 49 0.195438 4 C px 17 -0.072548 1 Na d 1 7 0.063535 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.657061D+00 Symmetry=a2 - MO Center= 4.8D-17, -5.1D-15, 3.0D-01, r^2= 1.6D+00 + + Vector 74 Occ=0.000000D+00 E= 2.657062D+00 Symmetry=a2 + MO Center= 1.2D-16, -4.7D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.031949 4 C d -2 28 0.543993 2 O d -2 42 0.543993 3 O d -2 31 -0.423894 2 O d 1 45 0.423894 3 O d 1 25 0.251411 2 O px 39 -0.251411 3 O px 70 -0.104291 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.797520D+00 Symmetry=b2 - MO Center= -1.9D-17, 6.9D-14, 5.6D-01, r^2= 2.1D+00 + MO Center= -3.1D-17, 1.2D-13, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.213884 2 O s 38 -2.213884 3 O s @@ -9825,9 +9368,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 -0.900719 3 O pz 20 -0.821648 2 O s 34 0.821648 3 O s 50 0.824030 4 C py 26 0.786368 2 O py 40 0.786368 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.932593D+00 Symmetry=a1 - MO Center= -6.1D-18, -8.1D-14, 1.6D-01, r^2= 2.2D+00 + MO Center= -2.1D-17, -4.0D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.625112 4 C s 24 2.464625 2 O s @@ -9835,9 +9378,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 1.424113 2 O py 40 -1.424113 3 O py 48 -1.318629 4 C s 32 -0.711676 2 O d 2 46 -0.711676 3 O d 2 20 -0.706213 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.000171D+00 Symmetry=b2 - MO Center= 5.4D-17, -4.8D-14, 4.5D-01, r^2= 2.2D+00 + MO Center= 4.0D-17, 1.9D-13, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.967536 2 O s 38 -1.967536 3 O s @@ -9845,9 +9388,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 1.143439 4 C py 26 0.941185 2 O py 40 0.941185 3 O py 32 -0.614806 2 O d 2 46 0.614806 3 O d 2 68 -0.606533 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.103357D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.8D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.3D-17, 5.2D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.152434 4 C s 58 -0.974814 4 C d 0 @@ -9855,69 +9398,69 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.835986 3 O s 29 -0.749118 2 O d -1 43 0.749118 3 O d -1 27 -0.632615 2 O pz 41 -0.632615 3 O pz 48 0.629703 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844127D+01 Symmetry=a1 - MO Center= -1.3D-23, 2.4D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 1.1D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909367D+01 Symmetry=b2 - MO Center= -6.1D-17, -6.0D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= 2.1D-17, -7.2D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703722 2 O s 33 -0.703722 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909360D+01 Symmetry=a1 - MO Center= 6.5D-22, 6.0D-11, -2.4D-02, r^2= 1.3D+00 + MO Center= -8.3D-21, 7.2D-11, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703688 2 O s 33 0.703688 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.028043D+01 Symmetry=a1 - MO Center= 4.7D-20, -1.1D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 3.4D-20, -1.9D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995129 4 C s 48 0.036574 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018404D+01 Symmetry=a1 - MO Center= 3.8D-21, 3.3D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 4.8D-21, -8.5D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995212 5 C s 62 0.033790 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.179754D+00 Symmetry=a1 - MO Center= -7.2D-18, 1.9D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 3.6D-18, -1.7D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026716 1 Na s 1 -0.246119 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.113130D+00 Symmetry=a1 - MO Center= -1.0D-16, 5.4D-16, -1.9D+00, r^2= 3.5D-01 + MO Center= -6.6D-16, 1.5D-15, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.980843 1 Na pz 24 0.045093 2 O s 38 0.045093 3 O s 20 0.040003 2 O s 34 0.040003 3 O s 48 0.032365 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.112487D+00 Symmetry=b1 - MO Center= 1.2D-16, -8.0D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= 5.5D-16, 6.8D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995987 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.111537D+00 Symmetry=b2 - MO Center= -6.4D-17, -3.2D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.0D-16, -8.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994677 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020372D+00 Symmetry=a1 - MO Center= 1.6D-17, -2.3D-16, 1.1D-01, r^2= 1.2D+00 + MO Center= -1.1D-17, 7.3D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278445 2 O s 34 0.278445 3 O s @@ -9925,9 +9468,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.257649 4 C s 5 -0.169876 1 Na pz 47 -0.133380 4 C s 19 -0.129084 2 O s 33 -0.129084 3 O s 22 0.098879 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.285059D-01 Symmetry=b2 - MO Center= -5.1D-16, 9.0D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= -2.5D-16, -1.1D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337196 2 O s 38 -0.337196 3 O s @@ -9935,9 +9478,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 -0.256842 4 C py 19 -0.151582 2 O s 33 0.151582 3 O s 22 0.075901 2 O py 36 0.075901 3 O py 23 0.051450 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.817390D-01 Symmetry=a1 - MO Center= 6.0D-17, 3.4D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= -8.3D-17, 1.2D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.357197 5 C s 66 0.310849 5 C s @@ -9945,9 +9488,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 48 0.141465 4 C s 75 0.127518 6 H s 77 0.127518 7 H s 24 -0.117920 2 O s 38 -0.117920 3 O s 52 0.109642 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.058069D-01 Symmetry=a1 - MO Center= 8.1D-19, 3.2D-16, 1.2D+00, r^2= 2.8D+00 + MO Center= -5.1D-18, 1.1D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.292451 5 C pz 48 0.271588 4 C s @@ -9955,9 +9498,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.224864 3 O s 20 -0.144245 2 O s 34 -0.144245 3 O s 75 -0.143001 6 H s 77 -0.143001 7 H s 22 0.140834 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.365546D-01 Symmetry=b2 - MO Center= -2.2D-16, 9.5D-14, 1.3D+00, r^2= 2.9D+00 + MO Center= -5.2D-16, -5.1D-14, 1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.342884 5 C py 50 0.238567 4 C py @@ -9965,9 +9508,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.176234 2 O s 38 -0.176234 3 O s 75 -0.176525 6 H s 77 0.176525 7 H s 68 0.147579 5 C py 22 -0.139101 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.325171D-01 Symmetry=a1 - MO Center= -1.1D-15, -9.2D-14, 5.5D-01, r^2= 2.4D+00 + MO Center= 3.2D-16, 4.9D-14, 5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.349517 4 C pz 22 -0.299082 2 O py @@ -9975,18 +9518,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.200073 2 O s 38 0.200073 3 O s 26 -0.175208 2 O py 40 0.175208 3 O py 69 -0.125258 5 C pz 20 0.109202 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.919000D-01 Symmetry=b1 - MO Center= 6.5D-16, -2.2D-15, 2.8D-01, r^2= 1.6D+00 + MO Center= -1.8D-16, 8.1D-15, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382274 4 C px 21 0.311146 2 O px 35 0.311146 3 O px 53 0.206892 4 C px 25 0.195168 2 O px 39 0.195168 3 O px 63 0.087086 5 C px 67 0.048886 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.844117D-01 Symmetry=b2 - MO Center= 5.9D-30, -6.1D-17, 9.9D-01, r^2= 3.2D+00 + MO Center= -2.9D-16, 5.4D-15, 9.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.288523 5 C py 50 0.280774 4 C py @@ -9994,9 +9537,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 23 -0.180702 2 O pz 37 0.180702 3 O pz 75 0.175568 6 H s 77 -0.175568 7 H s 76 0.173897 6 H s 78 -0.173897 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.617783D-01 Symmetry=a1 - MO Center= 7.7D-17, 1.0D-14, 2.0D-01, r^2= 2.3D+00 + MO Center= -1.5D-17, 8.8D-15, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403119 2 O pz 37 0.403119 3 O pz @@ -10004,17 +9547,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 65 0.234954 5 C pz 66 -0.220556 5 C s 6 -0.188644 1 Na s 51 -0.143965 4 C pz 69 0.102427 5 C pz 9 -0.099913 1 Na pz - + Vector 19 Occ=1.000000D+00 E=-2.481329D-01 Symmetry=a2 - MO Center= 1.0D-15, 1.2D-15, -1.2D-02, r^2= 1.9D+00 + MO Center= 4.1D-15, -3.2D-15, -1.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451916 2 O px 35 -0.451916 3 O px 25 0.361460 2 O px 39 -0.361460 3 O px 56 -0.042077 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.409218D-01 Symmetry=b2 - MO Center= -3.2D-16, -1.6D-14, 7.3D-02, r^2= 2.1D+00 + MO Center= -2.9D-15, -1.3D-14, 7.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.332492 2 O pz 37 0.332492 3 O pz @@ -10022,9 +9565,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 26 0.261825 2 O py 40 0.261825 3 O py 27 -0.226262 2 O pz 41 0.226262 3 O pz 54 0.146379 4 C py 8 -0.072187 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.045771D-02 Symmetry=b1 - MO Center= -8.0D-17, -6.6D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= 1.5D-16, -5.7D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490194 5 C px 63 0.451660 5 C px @@ -10032,9 +9575,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.183072 2 O px 39 -0.183072 3 O px 49 0.162912 4 C px 53 0.102972 4 C px 7 -0.082144 1 Na px 59 -0.034523 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.457304D-03 Symmetry=a1 - MO Center= 1.2D-16, -4.7D-17, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.457303D-03 Symmetry=a1 + MO Center= 1.2D-14, 8.4D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150710 1 Na s 2 -0.198244 1 Na s @@ -10042,18 +9585,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.131311 3 O s 9 -0.113667 1 Na pz 6 -0.104448 1 Na s 23 0.068060 2 O pz 37 0.068060 3 O pz 20 -0.059158 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.887291D-02 Symmetry=b1 - MO Center= 1.6D-15, 8.6D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -1.8D-15, 9.0D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031067 1 Na px 49 -0.134413 4 C px 53 -0.130900 4 C px 67 0.059346 5 C px 3 -0.057291 1 Na px 7 -0.039280 1 Na px 63 0.026941 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.926401D-02 Symmetry=b2 - MO Center= -1.5D-17, 4.0D-17, -2.1D+00, r^2= 1.5D+01 + MO Center= -4.5D-17, -3.0D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.089343 1 Na py 24 0.114294 2 O s @@ -10061,9 +9604,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 0.053774 4 C py 26 -0.051479 2 O py 40 -0.051479 3 O py 22 -0.048835 2 O py 36 -0.048835 3 O py 20 0.048590 2 O s - + Vector 25 Occ=0.000000D+00 E= 3.569386D-02 Symmetry=a1 - MO Center= -7.3D-16, 2.1D-16, -1.6D+00, r^2= 1.6D+01 + MO Center= -9.9D-15, -7.3D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229860 1 Na pz 10 0.473238 1 Na s @@ -10071,9 +9614,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.238715 1 Na pz 24 -0.178318 2 O s 38 -0.178318 3 O s 55 -0.120738 4 C pz 69 -0.087327 5 C pz 52 -0.086579 4 C s - + Vector 26 Occ=0.000000D+00 E= 1.020881D-01 Symmetry=b1 - MO Center= 2.1D-16, 1.5D-15, 7.5D-01, r^2= 2.7D+00 + MO Center= -8.7D-15, 6.2D-16, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.616415 4 C px 49 0.557681 4 C px @@ -10081,9 +9624,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.326264 3 O px 21 -0.276589 2 O px 35 -0.276589 3 O px 63 -0.270540 5 C px 11 0.225296 1 Na px 7 -0.142168 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.334549D-01 Symmetry=a1 - MO Center= -1.4D-15, 3.9D-18, -3.0D+00, r^2= 9.4D+00 + MO Center= -1.6D-15, -7.1D-15, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969553 1 Na s 10 -1.699841 1 Na s @@ -10091,9 +9634,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 66 0.106348 5 C s 5 0.081105 1 Na pz 23 0.073548 2 O pz 37 0.073548 3 O pz 27 0.072532 2 O pz 41 0.072532 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.614733D-01 Symmetry=a1 - MO Center= 5.6D-16, -3.2D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -2.1D-15, 1.8D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.770629 5 C s 76 -1.439649 6 H s @@ -10101,9 +9644,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 10 0.306037 1 Na s 65 0.254495 5 C pz 13 0.216787 1 Na pz 62 0.177583 5 C s 9 0.148131 1 Na pz 6 -0.129417 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.701920D-01 Symmetry=b2 - MO Center= -1.2D-18, 2.6D-14, 7.6D-01, r^2= 9.8D+00 + MO Center= -2.7D-16, 4.5D-15, 7.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.213379 6 H s 78 -1.213379 7 H s @@ -10111,9 +9654,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.514108 1 Na py 64 0.321757 5 C py 4 -0.140843 1 Na py 54 -0.127516 4 C py 50 0.111222 4 C py 24 0.090671 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.784118D-01 Symmetry=b1 - MO Center= -5.1D-16, 7.9D-16, -1.9D+00, r^2= 7.8D+00 + MO Center= 1.3D-14, 8.1D-17, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.383274 1 Na px 11 -0.859910 1 Na px @@ -10121,9 +9664,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 39 -0.099675 3 O px 21 -0.094063 2 O px 35 -0.094063 3 O px 53 0.053155 4 C px 63 0.041459 5 C px 49 0.026728 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.020089D-01 Symmetry=b2 - MO Center= -1.8D-15, 7.7D-15, -3.1D-01, r^2= 1.1D+01 + MO Center= -3.6D-16, 6.8D-15, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.136198 1 Na py 76 -1.061440 6 H s @@ -10131,9 +9674,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 12 -0.674240 1 Na py 64 -0.285742 5 C py 4 -0.169764 1 Na py 24 0.154283 2 O s 38 -0.154283 3 O s 54 0.148414 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.359608D-01 Symmetry=a1 - MO Center= -9.0D-16, -9.3D-15, -9.5D-01, r^2= 8.2D+00 + MO Center= -3.7D-16, -2.9D-15, -9.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.491596 1 Na pz 52 1.236133 4 C s @@ -10141,29 +9684,29 @@ File balance: exchanges= 3 moved= 6 time= 0.0 69 0.832242 5 C pz 55 0.827766 4 C pz 13 -0.744383 1 Na pz 10 -0.549540 1 Na s 24 -0.359281 2 O s 38 -0.359281 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.846493D-01 Symmetry=a1 - MO Center= 9.1D-17, 4.8D-16, 8.9D-01, r^2= 5.2D+00 + MO Center= 6.2D-16, -3.6D-16, 8.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.914070 4 C s 69 1.876442 5 C pz 66 -1.456892 5 C s 55 1.062417 4 C pz - 9 -0.681509 1 Na pz 6 -0.423482 1 Na s + 9 -0.681509 1 Na pz 6 -0.423483 1 Na s 27 -0.362023 2 O pz 41 -0.362023 3 O pz 76 -0.360238 6 H s 78 -0.360238 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.734126D-01 Symmetry=a1 - MO Center= 2.1D-16, -1.1D-13, -3.0D-02, r^2= 3.7D+00 + MO Center= -3.9D-15, -1.3D-13, -3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987170 4 C pz 52 -1.334600 4 C s 66 -1.063108 5 C s 69 1.065486 5 C pz - 24 1.017520 2 O s 38 1.017520 3 O s + 24 1.017521 2 O s 38 1.017521 3 O s 26 0.760490 2 O py 40 -0.760490 3 O py 51 0.432839 4 C pz 9 0.296324 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.818254D-01 Symmetry=b2 - MO Center= -7.0D-18, 1.3D-13, 6.7D-01, r^2= 4.7D+00 + + Vector 35 Occ=0.000000D+00 E= 3.818255D-01 Symmetry=b2 + MO Center= -3.3D-18, 1.4D-13, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.545994 4 C py 24 1.529510 2 O s @@ -10171,17 +9714,17 @@ File balance: exchanges= 3 moved= 6 time= 0.0 76 -0.807411 6 H s 78 0.807411 7 H s 26 0.488348 2 O py 40 0.488348 3 O py 27 0.465018 2 O pz 41 -0.465018 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.144923D-01 Symmetry=a2 - MO Center= 1.5D-15, 1.8D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 3.9D-16, 4.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.998524 1 Na d -2 21 0.097330 2 O px 35 -0.097330 3 O px 25 0.027809 2 O px 39 -0.027809 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.198897D-01 Symmetry=b1 - MO Center= -3.5D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 9.3D-17, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965601 1 Na d 1 53 -0.251524 4 C px @@ -10189,9 +9732,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 0.140595 3 O px 25 0.109653 2 O px 39 0.109653 3 O px 67 0.056334 5 C px 31 -0.028673 2 O d 1 45 -0.028673 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.214735D-01 Symmetry=a1 - MO Center= 4.4D-15, -2.7D-15, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.214736D-01 Symmetry=a1 + MO Center= -1.2D-15, -1.3D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922346 1 Na d 2 55 0.777642 4 C pz @@ -10199,9 +9742,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 24 0.333343 2 O s 38 0.333343 3 O s 51 0.263802 4 C pz 16 0.253473 1 Na d 0 26 0.244987 2 O py 40 -0.244987 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.436521D-01 Symmetry=b2 - MO Center= 2.1D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.4D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.191703 1 Na d -1 54 -0.935601 4 C py @@ -10209,9 +9752,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 0.414635 3 O pz 23 -0.242648 2 O pz 37 0.242648 3 O pz 76 0.217841 6 H s 78 -0.217841 7 H s 24 -0.180645 2 O s - + Vector 40 Occ=0.000000D+00 E= 5.686703D-01 Symmetry=a1 - MO Center= -9.7D-17, 3.7D-14, -1.1D+00, r^2= 4.6D+00 + MO Center= 1.9D-16, 4.1D-14, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125789 1 Na d 0 9 1.046510 1 Na pz @@ -10219,9 +9762,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.634294 4 C pz 48 -0.432131 4 C s 18 -0.377582 1 Na d 2 66 -0.342434 5 C s 52 0.326733 4 C s 27 0.304153 2 O pz - + Vector 41 Occ=0.000000D+00 E= 5.910300D-01 Symmetry=b1 - MO Center= -7.6D-17, -1.1D-16, 1.4D+00, r^2= 2.8D+00 + MO Center= -1.3D-15, -9.4D-17, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.887769 5 C px 67 -0.698591 5 C px @@ -10229,19 +9772,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 -0.199662 1 Na d 1 11 0.145133 1 Na px 25 0.061208 2 O px 39 0.061208 3 O px 21 0.059994 2 O px 35 0.059994 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.922298D-01 Symmetry=a1 - MO Center= -8.7D-17, 7.3D-15, 1.7D+00, r^2= 2.7D+00 + MO Center= 1.1D-16, 7.0D-15, 1.7D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.550422 5 C pz 52 1.053293 4 C s + 69 1.550421 5 C pz 52 1.053293 4 C s 65 -0.842797 5 C pz 55 0.710748 4 C pz 51 -0.588755 4 C pz 66 -0.283126 5 C s 75 -0.284295 6 H s 77 -0.284295 7 H s 76 -0.190268 6 H s 78 -0.190268 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.368402D-01 Symmetry=b2 - MO Center= -4.0D-17, 9.2D-15, 6.2D-01, r^2= 1.7D+00 + MO Center= -1.3D-16, 8.5D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.174104 4 C py 50 -1.045234 4 C py @@ -10249,9 +9792,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 22 -0.251639 2 O py 36 -0.251639 3 O py 68 0.248853 5 C py 76 0.190433 6 H s 78 -0.190433 7 H s 57 -0.129466 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.777374D-01 Symmetry=b1 - MO Center= -1.5D-16, -3.9D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= -9.7D-16, -6.5D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.525351 4 C px 67 -1.111443 5 C px @@ -10259,9 +9802,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 17 0.336592 1 Na d 1 25 -0.196937 2 O px 39 -0.196937 3 O px 7 -0.180412 1 Na px 59 -0.045833 4 C d 1 28 -0.043195 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.023074D-01 Symmetry=a1 - MO Center= 3.6D-17, -1.7D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 5.7D-17, -2.0D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.542756 4 C s 48 -1.005155 4 C s @@ -10269,9 +9812,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.442147 6 H s 77 -0.442147 7 H s 16 -0.297553 1 Na d 0 65 0.280418 5 C pz 10 -0.269781 1 Na s 55 0.265450 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.389279D-01 Symmetry=b2 - MO Center= 7.7D-18, 7.1D-15, 2.1D+00, r^2= 3.0D+00 + MO Center= -2.6D-16, 3.5D-14, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.523922 5 C py 54 -2.525477 4 C py @@ -10279,58 +9822,58 @@ File balance: exchanges= 3 moved= 6 time= 0.0 64 -1.154978 5 C py 24 -1.111478 2 O s 38 1.111478 3 O s 27 -0.416332 2 O pz 41 0.416332 3 O pz 26 -0.327809 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.027782D-01 Symmetry=a1 - MO Center= 1.4D-17, 1.1D-13, 5.0D-01, r^2= 4.5D+00 + MO Center= 5.0D-15, 6.7D-15, 5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.628417 4 C s 55 -2.364549 4 C pz + 52 3.628416 4 C s 55 -2.364549 4 C pz 9 -1.335941 1 Na pz 48 -1.181887 4 C s 6 -1.123261 1 Na s 24 -1.120082 2 O s 38 -1.120082 3 O s 16 -0.848590 1 Na d 0 - 66 0.824617 5 C s 76 -0.581737 6 H s - + 66 0.824617 5 C s 76 -0.581738 6 H s + Vector 48 Occ=0.000000D+00 E= 9.412612D-01 Symmetry=b2 - MO Center= 8.8D-16, -1.5D-12, 7.6D-01, r^2= 5.0D+00 + MO Center= 1.3D-15, -1.6D-12, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.859246 4 C py 26 0.901509 2 O py 40 0.901509 3 O py 24 0.819356 2 O s - 38 -0.819356 3 O s 68 -0.776659 5 C py + 38 -0.819356 3 O s 68 -0.776660 5 C py 75 -0.552018 6 H s 77 0.552018 7 H s 27 0.500214 2 O pz 41 -0.500214 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.451569D-01 Symmetry=a1 - MO Center= 9.9D-18, 1.5D-12, 9.8D-01, r^2= 5.1D+00 + MO Center= 1.4D-16, 1.6D-12, 9.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.157952 4 C pz 69 1.593597 5 C pz - 9 1.023397 1 Na pz 6 0.985018 1 Na s + 9 1.023398 1 Na pz 6 0.985019 1 Na s 76 -0.889397 6 H s 78 -0.889397 7 H s - 52 0.820599 4 C s 66 -0.794570 5 C s + 52 0.820599 4 C s 66 -0.794571 5 C s 16 0.685816 1 Na d 0 62 -0.676404 5 C s - + Vector 50 Occ=0.000000D+00 E= 9.629108D-01 Symmetry=a1 - MO Center= 1.7D-17, -6.6D-14, 6.1D-01, r^2= 4.7D+00 + MO Center= -1.5D-16, -1.1D-13, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.276474 4 C s 66 -1.775009 5 C s 26 -1.123685 2 O py 40 1.123685 3 O py - 62 1.041678 5 C s 55 -0.953638 4 C pz + 62 1.041678 5 C s 55 -0.953639 4 C pz 76 0.721005 6 H s 78 0.721005 7 H s - 24 -0.711041 2 O s 38 -0.711041 3 O s - + 24 -0.711042 2 O s 38 -0.711042 3 O s + Vector 51 Occ=0.000000D+00 E= 9.923556D-01 Symmetry=a2 - MO Center= -1.3D-15, -1.6D-14, -3.3D-02, r^2= 2.7D+00 + MO Center= -4.0D-15, -6.0D-15, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803828 2 O px 39 -0.803828 3 O px 21 -0.680238 2 O px 35 0.680238 3 O px 14 0.222234 1 Na d -2 70 -0.044107 5 C d -2 28 -0.031984 2 O d -2 42 -0.031984 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.074876D+00 Symmetry=b2 - MO Center= 3.8D-16, -1.1D-14, 8.6D-01, r^2= 3.7D+00 + MO Center= 3.1D-15, -1.4D-15, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.251645 4 C py 68 -1.660011 5 C py @@ -10338,19 +9881,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 75 -0.593212 6 H s 77 0.593212 7 H s 26 -0.504103 2 O py 40 -0.504103 3 O py 22 0.411074 2 O py 36 0.411074 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.101982D+00 Symmetry=a1 - MO Center= -4.2D-17, -1.6D-14, 1.3D+00, r^2= 3.9D+00 + MO Center= 2.7D-16, -1.4D-14, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.329946 5 C s 55 -4.698026 4 C pz - 52 -2.935172 4 C s 69 -1.825130 5 C pz + 52 -2.935171 4 C s 69 -1.825130 5 C pz 62 -1.544484 5 C s 48 1.006595 4 C s 9 -0.878813 1 Na pz 6 -0.831167 1 Na s 26 -0.699093 2 O py 40 0.699093 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.118037D+00 Symmetry=b1 - MO Center= 4.9D-17, 1.7D-14, -4.6D-02, r^2= 3.0D+00 + MO Center= -4.5D-17, 7.0D-15, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060440 2 O px 39 1.060440 3 O px @@ -10358,9 +9901,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 35 -0.664955 3 O px 17 0.266914 1 Na d 1 7 -0.210742 1 Na px 67 0.137870 5 C px 49 0.105730 4 C px 28 -0.063504 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181197D+00 Symmetry=a1 - MO Center= 4.9D-17, -1.3D-14, 1.3D-01, r^2= 3.5D+00 + MO Center= 6.8D-17, -2.3D-14, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.088202 4 C s 27 -1.280041 2 O pz @@ -10368,9 +9911,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.772132 1 Na pz 24 -0.632116 2 O s 38 -0.632116 3 O s 66 -0.624178 5 C s 23 0.601350 2 O pz 37 0.601350 3 O pz - + Vector 56 Occ=0.000000D+00 E= 1.329021D+00 Symmetry=b2 - MO Center= 5.3D-18, 1.7D-14, -1.7D-01, r^2= 3.8D+00 + MO Center= 3.7D-18, 2.3D-14, -1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.463820 2 O pz 41 -1.463820 3 O pz @@ -10378,9 +9921,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 15 -0.702679 1 Na d -1 23 -0.651194 2 O pz 37 0.651194 3 O pz 68 0.481058 5 C py 24 0.466633 2 O s 38 -0.466633 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398775D+00 Symmetry=b1 - MO Center= 2.1D-17, 9.9D-14, 9.1D-01, r^2= 1.6D+00 + MO Center= 6.8D-17, 1.0D-13, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.628298 4 C d 1 73 -0.501810 5 C d 1 @@ -10388,9 +9931,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.236999 3 O d -2 17 0.131581 1 Na d 1 63 0.118431 5 C px 49 -0.108710 4 C px 25 -0.096739 2 O px 39 -0.096739 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446463D+00 Symmetry=a2 - MO Center= 5.6D-17, -3.9D-14, 3.3D-01, r^2= 1.5D+00 + MO Center= 1.1D-16, -4.1D-14, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.607306 4 C d -2 28 -0.292454 2 O d -2 @@ -10398,9 +9941,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 45 -0.262422 3 O d 1 70 0.208079 5 C d -2 25 0.141213 2 O px 39 -0.141213 3 O px 14 0.090578 1 Na d -2 21 0.051784 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710549D+00 Symmetry=a2 - MO Center= 6.9D-17, 4.3D-15, 1.9D+00, r^2= 9.0D-01 + MO Center= 5.3D-17, 4.4D-15, 1.9D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.971778 5 C d -2 28 0.122742 2 O d -2 @@ -10408,9 +9951,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 45 0.081508 3 O d 1 56 -0.067408 4 C d -2 21 -0.049453 2 O px 35 0.049453 3 O px 25 0.044036 2 O px 39 -0.044036 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.731369D+00 Symmetry=a1 - MO Center= 7.9D-18, -3.3D-15, -1.9D-01, r^2= 2.9D+00 + MO Center= 1.4D-16, -4.4D-14, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.447219 2 O s 38 2.447219 3 O s @@ -10418,9 +9961,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 34 -1.101727 3 O s 9 -0.904740 1 Na pz 26 0.891780 2 O py 40 -0.891780 3 O py 6 -0.866070 1 Na s 66 -0.771510 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765633D+00 Symmetry=a1 - MO Center= -1.6D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -9.5D-17, 6.6D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.507158 4 C s 66 -1.212013 5 C s @@ -10428,19 +9971,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 55 0.866436 4 C pz 48 -0.578914 4 C s 20 0.521166 2 O s 34 0.521166 3 O s 58 0.420909 4 C d 0 27 -0.399559 2 O pz - + Vector 62 Occ=0.000000D+00 E= 1.833614D+00 Symmetry=b2 - MO Center= 3.7D-17, 2.3D-13, 1.2D-01, r^2= 2.0D+00 + MO Center= -8.1D-18, 2.3D-13, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.575327 5 C py 30 0.564211 2 O d 0 + 68 0.575326 5 C py 30 0.564211 2 O d 0 44 -0.564211 3 O d 0 57 -0.455438 4 C d -1 22 0.277898 2 O py 36 0.277898 3 O py 15 0.263004 1 Na d -1 8 0.238939 1 Na py 50 0.208587 4 C py 76 0.203378 6 H s - + Vector 63 Occ=0.000000D+00 E= 1.862497D+00 Symmetry=a2 - MO Center= 9.5D-16, 3.4D-12, -6.2D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 3.5D-12, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546077 2 O d 1 45 -0.546077 3 O d 1 @@ -10448,9 +9991,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 14 0.120996 1 Na d -2 25 0.084154 2 O px 39 -0.084154 3 O px 21 -0.054412 2 O px 35 0.054412 3 O px 70 -0.027451 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.874286D+00 Symmetry=b1 - MO Center= 1.1D-16, -3.4D-12, 2.4D-01, r^2= 2.4D+00 + MO Center= -2.8D-17, -3.5D-12, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.614026 2 O d 1 45 0.614026 3 O d 1 @@ -10458,9 +10001,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 42 -0.222113 3 O d -2 17 0.201254 1 Na d 1 7 -0.134533 1 Na px 67 0.123183 5 C px 59 0.109192 4 C d 1 25 0.101326 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.897622D+00 Symmetry=b2 - MO Center= -9.1D-16, 1.6D-14, 6.8D-02, r^2= 2.6D+00 + MO Center= -9.2D-16, 7.9D-14, 6.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.334921 4 C py 24 3.187891 2 O s @@ -10468,9 +10011,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 20 -1.132136 2 O s 34 1.132136 3 O s 26 0.728653 2 O py 40 0.728653 3 O py 76 -0.510624 6 H s 78 0.510624 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.946905D+00 Symmetry=a1 - MO Center= 1.7D-16, -3.9D-14, 3.0D-01, r^2= 2.4D+00 + MO Center= 1.2D-16, -9.9D-14, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -2.158980 4 C pz 52 2.034962 4 C s @@ -10478,9 +10021,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 9 -0.801197 1 Na pz 66 0.777069 5 C s 6 -0.754320 1 Na s 26 -0.516154 2 O py 30 0.515751 2 O d 0 40 0.516154 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000084D+00 Symmetry=b2 - MO Center= 6.4D-18, -1.4D-13, 3.0D-01, r^2= 2.3D+00 + MO Center= 1.9D-17, -8.0D-14, 3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.300313 4 C py 24 1.441057 2 O s @@ -10488,9 +10031,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 27 0.624840 2 O pz 41 -0.624840 3 O pz 32 0.467662 2 O d 2 46 -0.467662 3 O d 2 57 -0.419433 4 C d -1 71 0.404936 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.071846D+00 Symmetry=a1 - MO Center= 5.9D-17, -9.4D-14, 1.2D+00, r^2= 2.2D+00 + MO Center= 7.8D-17, -9.9D-14, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.403059 5 C s 55 -0.900097 4 C pz @@ -10498,9 +10041,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.575377 3 O s 62 -0.447154 5 C s 60 -0.413106 4 C d 2 75 -0.385757 6 H s 77 -0.385757 7 H s 69 -0.339134 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.088473D+00 Symmetry=b1 - MO Center= -2.2D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -4.1D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702615 5 C d 1 53 -0.596850 4 C px @@ -10508,9 +10051,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 31 -0.391763 2 O d 1 45 -0.391763 3 O d 1 25 0.319664 2 O px 39 0.319664 3 O px 67 0.274078 5 C px 49 -0.232932 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.120103D+00 Symmetry=b2 - MO Center= -3.3D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.4D-17, 3.7D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.022915 4 C py 24 1.520746 2 O s @@ -10518,9 +10061,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 71 -0.761239 5 C d -1 75 -0.636435 6 H s 77 0.636435 7 H s 20 -0.499230 2 O s 34 0.499230 3 O s 27 0.464589 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.183328D+00 Symmetry=a1 - MO Center= 9.1D-17, -6.9D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 8.9D-17, -7.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.335263 4 C pz 69 0.813500 5 C pz @@ -10528,9 +10071,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 -0.564353 5 C d 0 24 0.539083 2 O s 38 0.539083 3 O s 60 0.470187 4 C d 2 75 -0.343758 6 H s 77 -0.343758 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.467903D+00 Symmetry=a1 - MO Center= 3.5D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.6D-16, -2.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.034922 5 C s 52 -2.429122 4 C s @@ -10538,9 +10081,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 72 0.861916 5 C d 0 60 0.606308 4 C d 2 58 -0.492473 4 C d 0 48 0.444937 4 C s 51 -0.371127 4 C pz 24 -0.338280 2 O s - + Vector 73 Occ=0.000000D+00 E= 2.500135D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.2D-14, 5.0D-01, r^2= 1.7D+00 + MO Center= -2.6D-16, -3.6D-14, 5.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.885915 4 C d 1 28 -0.588856 2 O d -2 @@ -10548,18 +10091,18 @@ File balance: exchanges= 3 moved= 6 time= 0.0 25 -0.289086 2 O px 39 -0.289086 3 O px 53 0.217215 4 C px 49 0.187875 4 C px 17 -0.072054 1 Na d 1 7 0.063200 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.659130D+00 Symmetry=a2 - MO Center= 1.1D-16, -5.6D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 1.5D-16, -1.5D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.029957 4 C d -2 28 0.544749 2 O d -2 42 0.544749 3 O d -2 31 -0.424294 2 O d 1 45 0.424294 3 O d 1 25 0.250854 2 O px 39 -0.250854 3 O px 70 -0.109587 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.800401D+00 Symmetry=b2 - MO Center= -2.4D-17, 1.0D-13, 5.6D-01, r^2= 2.1D+00 + MO Center= -2.3D-17, 1.1D-13, 5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.217291 2 O s 38 -2.217291 3 O s @@ -10567,19 +10110,19 @@ File balance: exchanges= 3 moved= 6 time= 0.0 41 -0.900790 3 O pz 50 0.827174 4 C py 20 -0.822592 2 O s 34 0.822592 3 O s 26 0.788502 2 O py 40 0.788502 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.934313D+00 Symmetry=a1 - MO Center= -1.3D-17, -3.7D-13, 1.6D-01, r^2= 2.2D+00 + MO Center= -1.4D-17, -3.6D-13, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.622671 4 C s 24 2.463848 2 O s - 38 2.463848 3 O s 55 1.729162 4 C pz + 52 -2.622672 4 C s 24 2.463848 2 O s + 38 2.463848 3 O s 55 1.729163 4 C pz 26 1.423442 2 O py 40 -1.423442 3 O py 48 -1.321025 4 C s 32 -0.712336 2 O d 2 46 -0.712336 3 O d 2 20 -0.706561 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.001868D+00 Symmetry=b2 - MO Center= 5.4D-17, 1.9D-13, 4.6D-01, r^2= 2.2D+00 + MO Center= 4.4D-17, 1.6D-13, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.961603 2 O s 38 -1.961603 3 O s @@ -10587,9 +10130,9 @@ File balance: exchanges= 3 moved= 6 time= 0.0 50 1.140203 4 C py 26 0.938941 2 O py 40 0.938941 3 O py 32 -0.614339 2 O d 2 46 0.614339 3 O d 2 68 -0.606937 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.104621D+00 Symmetry=a1 - MO Center= -3.1D-17, 4.1D-14, 3.5D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 5.0D-14, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.136217 4 C s 58 -0.976948 4 C d 0 @@ -10597,7 +10140,7 @@ File balance: exchanges= 3 moved= 6 time= 0.0 38 -0.831916 3 O s 29 -0.747691 2 O d -1 43 0.747691 3 O d -1 27 -0.631271 2 O pz 41 -0.631271 3 O pz 48 0.627153 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -10646,52 +10189,40 @@ File balance: exchanges= 3 moved= 6 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20988219 + x = 0.00000000 y = 0.00000000 z = -0.20988217 moments of inertia (a.u.) ------------------ - 715.309368334518 0.000000000000 0.000000000000 - 0.000000000000 564.234355528670 0.000000000000 - 0.000000000000 0.000000000000 151.075012805848 - + 715.309345696065 0.000000000000 0.000000000000 + 0.000000000000 564.234334971323 0.000000000000 + 0.000000000000 0.000000000000 151.075010724742 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.409294 -2.018954 1.324191 -1.714531 - + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -2.409294 -2.018955 1.324191 -1.714530 + 2 2 0 0 -20.418776 -11.239137 -9.179639 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.453522 -53.103709 -51.951332 78.601519 + 2 0 2 0 -26.453522 -53.103709 -51.951331 78.601518 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.837861 -160.050893 -146.390910 301.603942 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 0 2 -4.837862 -160.050888 -146.390905 301.603931 + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -10709,7 +10240,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10718,7 +10249,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10733,7 +10264,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10748,7 +10279,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10757,12 +10288,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -10781,19 +10312,19 @@ rate(mb/s): 0.00e+00 0.00e+00 5 c 0.000000 0.000000 3.906674 0.000000 0.000000 0.003014 6 h 0.000000 -1.750697 4.978276 0.000000 0.001199 0.002651 7 h 0.000000 1.750697 4.978276 0.000000 -0.001199 0.002651 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.81 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.81 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 23.7 +@ 2 -390.21342576 -7.9D-04 0.00832 0.00172 0.02553 0.09929 8.8 @@ -10802,7 +10333,7 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.25180 -0.00137 @@ -10837,27 +10368,27 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -10872,18 +10403,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -10893,11 +10424,11 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.75687280 1.755 + 1 0.00000000 0.00000000 -3.75687278 1.755 2 0.00000000 -2.12796366 -0.02303273 1.720 3 0.00000000 2.12796366 -0.02303273 1.720 4 0.00000000 0.00000000 1.12361977 2.000 @@ -10917,7 +10448,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.002 angstrom**2 - molecular volume = 64.121 angstrom**3 + molecular volume = 86.173 angstrom**3 G(cav/disp) = 1.400 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -10938,7 +10469,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10956,7 +10487,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -10965,7 +10496,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10980,7 +10511,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10995,7 +10526,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11009,16 +10540,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -11026,17 +10557,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -11044,244 +10575,162 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.206D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1654165801 -5.60D+02 1.77D-03 2.67D-03 24.4 + d= 0,ls=0.0,diis 1 -390.1654165807 -5.60D+02 1.77D-03 2.67D-03 9.0 1.78D-03 2.61D-03 - d= 0,ls=0.0,diis 2 -390.1682471914 -2.83D-03 4.60D-04 1.24D-03 24.5 + d= 0,ls=0.0,diis 2 -390.1682471916 -2.83D-03 4.60D-04 1.24D-03 9.1 4.42D-04 1.19D-03 - d= 0,ls=0.0,diis 3 -390.1686457749 -3.99D-04 1.50D-04 3.22D-04 24.7 + d= 0,ls=0.0,diis 3 -390.1686457753 -3.99D-04 1.50D-04 3.22D-04 9.2 1.48D-04 3.22D-04 - d= 0,ls=0.0,diis 4 -390.1687503183 -1.05D-04 4.96D-05 5.13D-05 24.9 + d= 0,ls=0.0,diis 4 -390.1687503186 -1.05D-04 4.96D-05 5.13D-05 9.3 4.75D-05 4.93D-05 - d= 0,ls=0.0,diis 5 -390.1687697569 -1.94D-05 1.26D-05 1.56D-06 25.1 + d= 0,ls=0.0,diis 5 -390.1687697572 -1.94D-05 1.26D-05 1.56D-06 9.3 1.17D-05 1.37D-06 - d= 0,ls=0.0,diis 6 -390.1687705241 -7.67D-07 2.00D-06 1.84D-08 25.3 + d= 0,ls=0.0,diis 6 -390.1687705244 -7.67D-07 2.00D-06 1.84D-08 9.4 2.18D-06 1.67D-08 - Alternative 1 - -atmefc- energy = 0.348391067401 - -elcefc- energy = -0.431166287361 - -efcefc- energy = 0.041387609980 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041387609980 - -allefc- energy = -0.082775219960 -0.082775219960 - -ecos - energy = 0.389778677381 - Alternative 2 - -atmefc- energy = 0.348391067401 - -elcefc- energy = -0.431166287361 - -allefc- energy = -0.082775219960 - -solnrg- energy = -0.041387609980 - -ecos - energy = 0.389778677381 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 25.6 + d= 0,ls=0.0,diis 1 -390.2101581478 -4.14D-02 1.59D-03 2.50D-03 9.5 1.59D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.372188929772 - -elcefc- energy = -0.469266216978 - -efcefc- energy = 0.048538643603 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048538643603 - -allefc- energy = -0.097077287206 -0.097077287206 - -ecos - energy = 0.420727573375 - Alternative 2 - -atmefc- energy = 0.372188929772 - -elcefc- energy = -0.469266216978 - -allefc- energy = -0.097077287206 - -solnrg- energy = -0.048538643603 - -ecos - energy = 0.420727573375 - d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 25.8 + d= 0,ls=0.0,diis 2 -390.2134189404 -3.26D-03 3.73D-04 8.67D-04 9.6 3.55D-04 8.38D-04 - Alternative 1 - -atmefc- energy = 0.360819668397 - -elcefc- energy = -0.456788070176 - -efcefc- energy = 0.047984200890 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.047984200890 - -allefc- energy = -0.095968401780 -0.095968401780 - -ecos - energy = 0.408803869287 - Alternative 2 - -atmefc- energy = 0.360819668397 - -elcefc- energy = -0.456788070176 - -allefc- energy = -0.095968401780 - -solnrg- energy = -0.047984200890 - -ecos - energy = 0.408803869287 - d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 26.1 + d= 0,ls=0.0,diis 3 -390.2136442537 -2.25D-04 1.45D-04 3.49D-04 9.7 1.41D-04 3.43D-04 - Alternative 1 - -atmefc- energy = 0.363064963987 - -elcefc- energy = -0.459679475391 - -efcefc- energy = 0.048307255702 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048307255702 - -allefc- energy = -0.096614511404 -0.096614511404 - -ecos - energy = 0.411372219689 - Alternative 2 - -atmefc- energy = 0.363064963987 - -elcefc- energy = -0.459679475391 - -allefc- energy = -0.096614511404 - -solnrg- energy = -0.048307255702 - -ecos - energy = 0.411372219689 - d= 0,ls=0.0,diis 4 -390.2137611407 -1.17D-04 4.54D-05 4.08D-05 26.3 + d= 0,ls=0.0,diis 4 -390.2137611408 -1.17D-04 4.54D-05 4.08D-05 9.9 4.50D-05 4.02D-05 - Alternative 1 - -atmefc- energy = 0.363578265105 - -elcefc- energy = -0.460333137003 - -efcefc- energy = 0.048377435949 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048377435949 - -allefc- energy = -0.096754871898 -0.096754871898 - -ecos - energy = 0.411955701054 - Alternative 2 - -atmefc- energy = 0.363578265105 - -elcefc- energy = -0.460333137003 - -allefc- energy = -0.096754871898 - -solnrg- energy = -0.048377435949 - -ecos - energy = 0.411955701054 - d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 26.5 + d= 0,ls=0.0,diis 5 -390.2137776186 -1.65D-05 1.01D-05 1.12D-06 10.0 8.88D-06 9.37D-07 - Alternative 1 - -atmefc- energy = 0.363131784999 - -elcefc- energy = -0.459908949790 - -efcefc- energy = 0.048388582396 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048388582396 - -allefc- energy = -0.096777164791 -0.096777164791 - -ecos - energy = 0.411520367394 - Alternative 2 - -atmefc- energy = 0.363131784999 - -elcefc- energy = -0.459908949790 - -allefc- energy = -0.096777164791 - -solnrg- energy = -0.048388582396 - -ecos - energy = 0.411520367394 - d= 0,ls=0.0,diis 6 -390.2137781425 -5.24D-07 1.47D-06 1.80D-08 26.8 + d= 0,ls=0.0,diis 6 -390.2137781426 -5.24D-07 1.47D-06 1.80D-08 10.1 1.63D-06 1.90D-08 - Total DFT energy = -390.213778142541 - One electron energy = -878.442103154147 - Coulomb energy = 361.688164464227 - Exchange-Corr. energy = -43.336412817210 - Nuclear repulsion energy = 169.465052997195 + Total DFT energy = -390.213778142573 + One electron energy = -878.442103636285 + Coulomb energy = 361.688164706031 + Exchange-Corr. energy = -43.336412819375 + Nuclear repulsion energy = 169.465053243870 - COSMO energy = 0.411520367394 + COSMO energy = 0.411520363187 Numeric. integr. density = 40.999998924130 - Total iterative time = 3.0s + Total iterative time = 1.3s COSMO solvation results ----------------------- - gas phase energy = -390.168770524129 - sol phase energy = -390.213778142541 - (electrostatic) solvation energy = 0.045007618412 ( 28.24 kcal/mol) - + gas phase energy = -390.168770524424 + sol phase energy = -390.213778142573 + (electrostatic) solvation energy = 0.045007618148 ( 28.24 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, 1.9D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 3.9D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909473D+01 Symmetry=b2 - MO Center= 1.2D-17, -3.5D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= 3.1D-17, 9.4D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909466D+01 Symmetry=a1 - MO Center= 9.7D-22, 3.5D-11, -1.2D-02, r^2= 1.3D+00 + MO Center= -1.0D-21, -9.4D-11, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703673 2 O s 33 0.703673 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027697D+01 Symmetry=a1 - MO Center= 7.6D-20, -7.4D-18, 5.9D-01, r^2= 2.8D-02 + MO Center= 6.1D-20, -1.6D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995138 4 C s 48 0.036557 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019533D+01 Symmetry=a1 - MO Center= 2.0D-21, 6.9D-20, 2.1D+00, r^2= 2.8D-02 + MO Center= -2.0D-21, 1.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035494 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= -7.6D-18, 2.6D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -3.7D-17, -3.4D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114185D+00 Symmetry=a1 - MO Center= 7.1D-16, -2.4D-15, -1.9D+00, r^2= 3.5D-01 + MO Center= 9.6D-15, 2.7D-16, -1.9D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.982110 1 Na pz 24 0.043589 2 O s 38 0.043589 3 O s 20 0.038655 2 O s 34 0.038655 3 O s 48 0.030846 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113905D+00 Symmetry=b1 - MO Center= -6.9D-16, 1.7D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -9.3D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996026 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112938D+00 Symmetry=b2 - MO Center= -9.0D-18, 1.8D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -1.7D-17, -5.6D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994872 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024044D+00 Symmetry=a1 - MO Center= 9.1D-17, 7.1D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= -5.1D-17, 3.8D-15, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280142 2 O s 34 0.280142 3 O s @@ -11289,9 +10738,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.255444 4 C s 5 -0.162980 1 Na pz 47 -0.132968 4 C s 19 -0.129500 2 O s 33 -0.129500 3 O s 22 0.098427 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.330640D-01 Symmetry=b2 - MO Center= -2.5D-16, -6.4D-15, 1.4D-01, r^2= 1.4D+00 + MO Center= -5.2D-16, -4.2D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.337773 2 O s 38 -0.337773 3 O s @@ -11299,9 +10748,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.255120 4 C py 19 -0.151955 2 O s 33 0.151955 3 O s 22 0.075791 2 O py 36 0.075791 3 O py 23 0.050817 2 O pz - + Vector 12 Occ=1.000000D+00 E=-7.155633D-01 Symmetry=a1 - MO Center= 8.2D-18, -1.2D-15, 1.7D+00, r^2= 1.3D+00 + MO Center= 7.1D-18, 1.9D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.377342 5 C s 66 0.374203 5 C s @@ -11309,9 +10758,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.121882 4 C s 75 0.120818 6 H s 77 0.120818 7 H s 24 -0.113921 2 O s 38 -0.113921 3 O s 20 -0.095694 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.126851D-01 Symmetry=a1 - MO Center= -4.3D-17, 2.8D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -3.9D-17, 3.7D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.314097 5 C pz 48 -0.269943 4 C s @@ -11319,9 +10768,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 0.218559 3 O s 20 0.142659 2 O s 34 0.142659 3 O s 66 0.133600 5 C s 75 0.133796 6 H s 77 0.133796 7 H s - + Vector 14 Occ=1.000000D+00 E=-4.440933D-01 Symmetry=b2 - MO Center= 1.9D-32, 2.5D-16, 1.4D+00, r^2= 2.7D+00 + MO Center= 1.6D-30, -3.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.374725 5 C py 50 0.217249 4 C py @@ -11329,9 +10778,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.173037 5 C py 23 -0.166513 2 O pz 37 0.166513 3 O pz 24 0.162315 2 O s 38 -0.162315 3 O s 22 -0.123044 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.356074D-01 Symmetry=a1 - MO Center= -8.5D-16, 5.2D-15, 5.1D-01, r^2= 2.4D+00 + MO Center= -2.1D-15, 9.1D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341839 4 C pz 22 -0.304771 2 O py @@ -11339,18 +10788,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.206172 2 O s 38 0.206172 3 O s 26 -0.177510 2 O py 40 0.177510 3 O py 69 -0.127379 5 C pz 20 0.113897 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.058338D-01 Symmetry=b1 - MO Center= 6.4D-16, 3.4D-17, 4.1D-01, r^2= 1.7D+00 + MO Center= 2.2D-15, 1.7D-14, 4.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.365610 4 C px 21 0.303335 2 O px 35 0.303335 3 O px 25 0.187482 2 O px 39 0.187482 3 O px 53 0.188076 4 C px - 63 0.172479 5 C px 67 0.104954 5 C px - + 63 0.172478 5 C px 67 0.104954 5 C px + Vector 17 Occ=1.000000D+00 E=-3.878793D-01 Symmetry=b2 - MO Center= 6.3D-17, -4.8D-15, 8.2D-01, r^2= 3.1D+00 + MO Center= -6.8D-16, -9.6D-15, 8.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.296515 4 C py 64 -0.272509 5 C py @@ -11358,9 +10807,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.193306 2 O pz 37 0.193306 3 O pz 75 0.156724 6 H s 77 -0.156724 7 H s 26 -0.151874 2 O py 40 -0.151874 3 O py - + Vector 18 Occ=1.000000D+00 E=-2.661458D-01 Symmetry=a1 - MO Center= -1.2D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00 + MO Center= -2.3D-16, 7.2D-15, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403761 2 O pz 37 0.403761 3 O pz @@ -11368,17 +10817,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.238289 5 C pz 66 -0.232329 5 C s 6 -0.183116 1 Na s 51 -0.127324 4 C pz 69 0.109489 5 C pz 76 0.099439 6 H s - + Vector 19 Occ=1.000000D+00 E=-2.628111D-01 Symmetry=a2 - MO Center= -1.4D-16, 2.2D-15, -7.4D-04, r^2= 1.8D+00 + MO Center= 2.1D-15, -1.0D-14, -7.4D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456700 2 O px 35 -0.456700 3 O px 25 0.356721 2 O px 39 -0.356721 3 O px 56 -0.040848 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.420735D-01 Symmetry=b2 - MO Center= -5.1D-17, -1.4D-14, 8.2D-02, r^2= 2.1D+00 + MO Center= -1.1D-15, -1.0D-14, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334959 2 O pz 37 0.334959 3 O pz @@ -11386,9 +10835,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260202 2 O py 40 0.260202 3 O py 27 -0.227282 2 O pz 41 0.227282 3 O pz 54 0.147866 4 C py 64 -0.073637 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.319083D-01 Symmetry=b1 - MO Center= 4.9D-17, -3.1D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -5.1D-15, -7.8D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.550234 5 C px 67 0.469976 5 C px @@ -11396,9 +10845,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.155142 2 O px 39 -0.155142 3 O px 7 -0.044547 1 Na px 59 -0.031723 4 C d 1 49 0.030961 4 C px - + Vector 22 Occ=0.000000D+00 E=-3.970878D-03 Symmetry=a1 - MO Center= 7.5D-15, 1.6D-15, -2.3D+00, r^2= 9.1D+00 + MO Center= -6.6D-16, 5.3D-15, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145862 1 Na s 2 -0.199172 1 Na s @@ -11406,17 +10855,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.131360 3 O s 9 -0.111792 1 Na pz 6 -0.097533 1 Na s 23 0.066684 2 O pz 37 0.066684 3 O pz 20 -0.059843 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.855179D-02 Symmetry=b1 - MO Center= -5.6D-15, 7.7D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 1.1D-15, -2.9D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.021910 1 Na px 49 -0.153592 4 C px 53 -0.153138 4 C px 3 -0.058850 1 Na px 67 0.053260 5 C px 7 -0.029878 1 Na px - + Vector 24 Occ=0.000000D+00 E= 2.917996D-02 Symmetry=b2 - MO Center= -8.1D-17, 1.1D-16, -2.1D+00, r^2= 1.5D+01 + MO Center= -1.2D-16, 2.2D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087728 1 Na py 24 0.113148 2 O s @@ -11424,9 +10873,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053132 4 C py 26 -0.050583 2 O py 40 -0.050583 3 O py 4 -0.048695 1 Na py 20 0.048220 2 O s 22 -0.048195 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.515087D-02 Symmetry=a1 - MO Center= -8.9D-16, -2.1D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= 1.4D-15, -2.8D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.225025 1 Na pz 10 0.456476 1 Na s @@ -11434,9 +10883,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.234199 1 Na pz 24 -0.177009 2 O s 38 -0.177009 3 O s 55 -0.116663 4 C pz 52 -0.094918 4 C s 69 -0.094317 5 C pz - + Vector 26 Occ=0.000000D+00 E= 8.169277D-02 Symmetry=b1 - MO Center= 1.1D-15, 6.9D-16, 5.2D-01, r^2= 2.6D+00 + MO Center= -1.9D-14, 9.1D-16, 5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.633042 4 C px 49 0.575026 4 C px @@ -11444,9 +10893,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.341002 3 O px 21 -0.298521 2 O px 35 -0.298521 3 O px 11 0.254308 1 Na px 63 -0.230484 5 C px 7 -0.154244 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329005D-01 Symmetry=a1 - MO Center= -2.2D-15, 5.7D-16, -3.0D+00, r^2= 9.5D+00 + MO Center= 6.9D-15, -1.8D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976549 1 Na s 10 -1.702203 1 Na s @@ -11454,9 +10903,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.124009 5 C s 76 -0.087396 6 H s 78 -0.087396 7 H s 5 0.077640 1 Na pz 23 0.074330 2 O pz 37 0.074330 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.504709D-01 Symmetry=a1 - MO Center= -4.4D-16, -2.2D-15, 2.4D+00, r^2= 4.6D+00 + MO Center= 4.7D-16, -2.4D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.843736 5 C s 76 -1.413155 6 H s @@ -11464,9 +10913,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 10 0.369431 1 Na s 13 0.254963 1 Na pz 65 0.242918 5 C pz 6 -0.216209 1 Na s 62 0.176401 5 C s 61 -0.122171 5 C s - + Vector 29 Occ=0.000000D+00 E= 1.675666D-01 Symmetry=b2 - MO Center= 3.2D-19, -2.6D-15, 1.0D+00, r^2= 9.3D+00 + MO Center= -1.1D-16, 2.9D-14, 1.0D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.274773 6 H s 78 -1.274773 7 H s @@ -11474,9 +10923,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.475237 1 Na py 64 0.336778 5 C py 54 -0.146494 4 C py 4 -0.131663 1 Na py 50 0.107934 4 C py 24 0.071703 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.774189D-01 Symmetry=b1 - MO Center= 4.5D-16, 1.8D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= 1.0D-14, 7.6D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381397 1 Na px 11 -0.861004 1 Na px @@ -11484,9 +10933,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.094937 3 O px 21 -0.091147 2 O px 35 -0.091147 3 O px 53 0.059312 4 C px 63 0.040705 5 C px 49 0.028072 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.997171D-01 Symmetry=b2 - MO Center= 1.7D-16, 5.7D-15, -5.6D-01, r^2= 1.1D+01 + MO Center= -5.2D-17, -1.4D-15, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.180144 1 Na py 76 -1.000031 6 H s @@ -11494,9 +10943,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.704111 1 Na py 64 -0.268714 5 C py 4 -0.177757 1 Na py 24 0.162143 2 O s 38 -0.162143 3 O s 54 0.156633 4 C py - + Vector 32 Occ=0.000000D+00 E= 2.322668D-01 Symmetry=a1 - MO Center= -1.4D-15, -2.6D-15, -9.2D-01, r^2= 8.1D+00 + MO Center= -7.9D-15, -2.3D-15, -9.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.469972 1 Na pz 52 1.350204 4 C s @@ -11504,9 +10953,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 6 0.893544 1 Na s 55 0.895284 4 C pz 13 -0.719609 1 Na pz 10 -0.504822 1 Na s 24 -0.346712 2 O s 38 -0.346712 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.803343D-01 Symmetry=a1 - MO Center= 3.5D-16, -6.5D-18, 8.4D-01, r^2= 5.5D+00 + MO Center= 5.0D-15, 6.4D-16, 8.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.863216 4 C s 69 1.899181 5 C pz @@ -11514,9 +10963,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.711607 1 Na pz 6 -0.434156 1 Na s 76 -0.396705 6 H s 78 -0.396705 7 H s 27 -0.358424 2 O pz 41 -0.358424 3 O pz - + Vector 34 Occ=0.000000D+00 E= 3.722149D-01 Symmetry=a1 - MO Center= 1.7D-16, 4.2D-16, -4.5D-02, r^2= 3.7D+00 + MO Center= 5.1D-15, 4.5D-16, -4.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.954667 4 C pz 52 -1.409978 4 C s @@ -11524,9 +10973,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -1.034586 5 C s 69 1.020027 5 C pz 26 0.765697 2 O py 40 -0.765697 3 O py 51 0.422293 4 C pz 10 0.300092 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.822414D-01 Symmetry=b2 - MO Center= -3.0D-17, -1.6D-15, 6.3D-01, r^2= 4.7D+00 + MO Center= -1.6D-16, -2.4D-15, 6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.567195 4 C py 24 1.542512 2 O s @@ -11534,16 +10983,16 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.785092 6 H s 78 0.785092 7 H s 26 0.492247 2 O py 40 0.492247 3 O py 27 0.465572 2 O pz 41 -0.465572 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.137212D-01 Symmetry=a2 - MO Center= -4.7D-17, 3.3D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 4.9D-16, 7.8D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997291 1 Na d -2 21 0.096045 2 O px 35 -0.096045 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.178299D-01 Symmetry=b1 - MO Center= -6.8D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 5.5D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963555 1 Na d 1 53 -0.248462 4 C px @@ -11551,9 +11000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.138537 3 O px 25 0.099916 2 O px 39 0.099916 3 O px 67 0.073451 5 C px 63 -0.035381 5 C px 31 -0.029129 2 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205287D-01 Symmetry=a1 - MO Center= 7.8D-15, -8.3D-15, -1.6D+00, r^2= 4.1D+00 + MO Center= -1.3D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.922970 1 Na d 2 55 0.742053 4 C pz @@ -11561,9 +11010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.326430 2 O s 38 0.326430 3 O s 51 0.255449 4 C pz 16 0.248025 1 Na d 0 26 0.242934 2 O py 40 -0.242934 3 O py - + Vector 39 Occ=0.000000D+00 E= 5.382642D-01 Symmetry=b1 - MO Center= 7.6D-17, 2.0D-17, 1.9D+00, r^2= 2.5D+00 + MO Center= 1.1D-15, 1.6D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.015379 5 C px 63 0.981266 5 C px @@ -11571,9 +11020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 11 0.149195 1 Na px 17 -0.090176 1 Na d 1 7 -0.061905 1 Na px 21 0.047861 2 O px 35 0.047861 3 O px 73 0.027772 5 C d 1 - + Vector 40 Occ=0.000000D+00 E= 5.399019D-01 Symmetry=b2 - MO Center= -1.2D-17, -1.5D-14, -1.5D+00, r^2= 4.2D+00 + MO Center= -2.7D-17, -1.6D-14, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.171490 1 Na d -1 54 -0.980530 4 C py @@ -11581,9 +11030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.408349 3 O pz 23 -0.244368 2 O pz 37 0.244368 3 O pz 24 -0.229049 2 O s 38 0.229049 3 O s 76 0.221018 6 H s - + Vector 41 Occ=0.000000D+00 E= 5.645347D-01 Symmetry=a1 - MO Center= -2.9D-16, 3.5D-14, -9.5D-01, r^2= 5.0D+00 + MO Center= 1.6D-16, 3.7D-14, -9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092188 1 Na d 0 9 0.989082 1 Na pz @@ -11591,9 +11040,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.627610 4 C pz 48 -0.415032 4 C s 52 0.372272 4 C s 18 -0.367970 1 Na d 2 66 -0.328065 5 C s 27 0.290149 2 O pz - + Vector 42 Occ=0.000000D+00 E= 5.838733D-01 Symmetry=a1 - MO Center= 2.5D-17, 5.7D-15, 1.7D+00, r^2= 3.0D+00 + MO Center= -2.5D-15, 7.7D-15, 1.7D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.450776 5 C pz 52 1.091754 4 C s @@ -11601,9 +11050,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.602060 4 C pz 75 -0.293610 6 H s 77 -0.293610 7 H s 16 -0.270093 1 Na d 0 66 -0.219719 5 C s 76 -0.150442 6 H s - + Vector 43 Occ=0.000000D+00 E= 6.401190D-01 Symmetry=b2 - MO Center= 3.3D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= -2.0D-16, 1.9D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.168905 4 C py 50 -1.045858 4 C py @@ -11611,9 +11060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 68 0.269760 5 C py 22 -0.251668 2 O py 36 -0.251668 3 O py 76 0.216134 6 H s 78 -0.216134 7 H s 57 -0.130733 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.642730D-01 Symmetry=b1 - MO Center= -3.1D-16, -5.0D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -6.8D-15, -5.1D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.650902 4 C px 49 -0.916245 4 C px @@ -11621,9 +11070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.374844 1 Na d 1 25 -0.204308 2 O px 39 -0.204308 3 O px 7 -0.172808 1 Na px 28 -0.050434 2 O d -2 42 0.050434 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.871182D-01 Symmetry=a1 - MO Center= 1.4D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 6.0D-15, -2.6D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.324840 4 C s 66 0.990823 5 C s @@ -11631,9 +11080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.428480 6 H s 77 -0.428480 7 H s 65 0.313409 5 C pz 10 -0.272217 1 Na s 16 -0.268361 1 Na d 0 13 -0.251520 1 Na pz - + Vector 46 Occ=0.000000D+00 E= 8.303214D-01 Symmetry=b2 - MO Center= -6.9D-17, 2.4D-14, 2.0D+00, r^2= 3.1D+00 + MO Center= 6.7D-17, 4.4D-15, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.584054 5 C py 54 -2.567999 4 C py @@ -11641,9 +11090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.149584 5 C py 24 -1.133914 2 O s 38 1.133914 3 O s 27 -0.409416 2 O pz 41 0.409416 3 O pz 26 -0.333509 2 O py - + Vector 47 Occ=0.000000D+00 E= 8.968242D-01 Symmetry=a1 - MO Center= 1.2D-16, 8.5D-15, 6.3D-01, r^2= 4.4D+00 + MO Center= -2.5D-15, 4.4D-15, 6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.629411 4 C s 55 -2.099362 4 C pz @@ -11651,9 +11100,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 -1.092695 2 O s 38 -1.092695 3 O s 6 -0.984509 1 Na s 66 0.785847 5 C s 16 -0.780251 1 Na d 0 76 -0.646710 6 H s - + Vector 48 Occ=0.000000D+00 E= 9.363736D-01 Symmetry=a1 - MO Center= -5.0D-18, -1.0D-12, 1.4D+00, r^2= 4.9D+00 + MO Center= 1.1D-15, -4.2D-15, 1.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.152544 4 C pz 69 1.427732 5 C pz @@ -11661,9 +11110,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.091451 5 C s 9 1.021789 1 Na pz 6 0.901976 1 Na s 16 0.694693 1 Na d 0 24 0.653172 2 O s 38 0.653172 3 O s - + Vector 49 Occ=0.000000D+00 E= 9.394650D-01 Symmetry=b2 - MO Center= 4.8D-17, 9.8D-13, 7.5D-01, r^2= 5.0D+00 + MO Center= 3.1D-15, -1.4D-13, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.816868 4 C py 26 0.907994 2 O py @@ -11671,28 +11120,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.814038 3 O s 68 -0.726655 5 C py 75 -0.546591 6 H s 77 0.546591 7 H s 27 0.499592 2 O pz 41 -0.499592 3 O pz - + Vector 50 Occ=0.000000D+00 E= 9.562920D-01 Symmetry=a1 - MO Center= 2.9D-18, 2.3D-14, 1.3D-01, r^2= 4.3D+00 + MO Center= 1.7D-15, 1.8D-13, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.500703 4 C s 66 -2.191251 5 C s 26 -1.052419 2 O py 40 1.052419 3 O py - 62 0.729494 5 C s 55 0.587470 4 C pz + 62 0.729495 5 C s 55 0.587470 4 C pz 22 0.575383 2 O py 36 -0.575383 3 O py - 69 0.524757 5 C pz 24 -0.480774 2 O s - + 69 0.524757 5 C pz 24 -0.480775 2 O s + Vector 51 Occ=0.000000D+00 E= 9.841418D-01 Symmetry=a2 - MO Center= 2.1D-17, -1.4D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= -3.1D-15, -6.9D-16, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.804431 2 O px 39 -0.804431 3 O px 21 -0.676849 2 O px 35 0.676849 3 O px 14 0.219376 1 Na d -2 70 -0.050480 5 C d -2 28 -0.031554 2 O d -2 42 -0.031554 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.077833D+00 Symmetry=b2 - MO Center= -3.3D-17, 8.9D-14, 8.8D-01, r^2= 3.7D+00 + MO Center= 9.0D-17, -1.3D-14, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.302613 4 C py 68 -1.683010 5 C py @@ -11700,9 +11149,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.603063 6 H s 77 0.603063 7 H s 26 -0.489433 2 O py 40 -0.489433 3 O py 22 0.409407 2 O py 36 0.409407 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.091127D+00 Symmetry=a1 - MO Center= -1.1D-16, -8.6D-14, 1.2D+00, r^2= 3.9D+00 + MO Center= -2.3D-16, -2.4D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.385968 5 C s 55 -4.903945 4 C pz @@ -11710,9 +11159,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.454972 5 C s 48 1.040248 4 C s 9 -0.883881 1 Na pz 6 -0.819924 1 Na s 26 -0.729917 2 O py 40 0.729917 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109791D+00 Symmetry=b1 - MO Center= 5.1D-17, 1.6D-14, -3.2D-02, r^2= 3.1D+00 + MO Center= -5.9D-17, 2.2D-15, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059817 2 O px 39 1.059817 3 O px @@ -11720,9 +11169,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.662253 3 O px 17 0.266192 1 Na d 1 7 -0.205048 1 Na px 67 0.143788 5 C px 49 0.108762 4 C px 73 -0.065354 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.177833D+00 Symmetry=a1 - MO Center= 1.7D-17, -1.2D-14, 1.6D-01, r^2= 3.5D+00 + MO Center= -2.9D-18, -1.8D-14, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.970068 4 C s 27 -1.263245 2 O pz @@ -11730,9 +11179,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.817479 1 Na pz 24 -0.674504 2 O s 38 -0.674504 3 O s 23 0.602513 2 O pz 37 0.602513 3 O pz 26 -0.411985 2 O py - + Vector 56 Occ=0.000000D+00 E= 1.326729D+00 Symmetry=b2 - MO Center= -7.5D-17, 8.5D-15, -1.4D-01, r^2= 3.8D+00 + MO Center= -6.0D-17, 1.6D-14, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.438956 2 O pz 41 -1.438956 3 O pz @@ -11740,9 +11189,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.685075 1 Na d -1 23 -0.651068 2 O pz 37 0.651068 3 O pz 68 0.535075 5 C py 24 0.451833 2 O s 38 -0.451833 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.375084D+00 Symmetry=b1 - MO Center= 5.8D-17, 7.3D-14, 9.7D-01, r^2= 1.6D+00 + MO Center= 7.0D-17, 7.1D-14, 9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.605960 4 C d 1 73 -0.537156 5 C d 1 @@ -11750,9 +11199,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.226679 3 O d -2 25 -0.125306 2 O px 39 -0.125306 3 O px 17 0.122202 1 Na d 1 63 0.114639 5 C px 49 -0.102268 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 - MO Center= 5.7D-17, -1.4D-14, 4.1D-01, r^2= 1.6D+00 + MO Center= -5.2D-18, -1.1D-14, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.596055 4 C d -2 28 -0.285390 2 O d -2 @@ -11760,9 +11209,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 0.257032 2 O d 1 45 -0.257032 3 O d 1 25 0.142232 2 O px 39 -0.142232 3 O px 14 0.087499 1 Na d -2 21 0.047334 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.652244D+00 Symmetry=a2 - MO Center= 1.2D-16, 6.0D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 6.6D-17, 5.9D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.954526 5 C d -2 28 0.139050 2 O d -2 @@ -11770,9 +11219,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.102598 2 O d 1 45 0.102598 3 O d 1 21 -0.057127 2 O px 35 0.057127 3 O px 25 0.038546 2 O px 39 -0.038546 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.726703D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.2D-14, -1.2D-01, r^2= 3.0D+00 + MO Center= 1.3D-16, -3.1D-14, -1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.343653 2 O s 38 2.343653 3 O s @@ -11780,9 +11229,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.058597 3 O s 9 -0.890400 1 Na pz 26 0.859748 2 O py 40 -0.859748 3 O py 6 -0.843460 1 Na s 66 -0.674473 5 C s - + Vector 61 Occ=0.000000D+00 E= 1.765555D+00 Symmetry=a1 - MO Center= -2.2D-17, 7.4D-14, 6.0D-01, r^2= 2.1D+00 + MO Center= -1.6D-17, 6.4D-14, 6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.609006 4 C s 24 -1.184700 2 O s @@ -11790,9 +11239,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.687347 4 C pz 20 0.582788 2 O s 34 0.582788 3 O s 48 -0.566822 4 C s 26 -0.409594 2 O py 40 0.409594 3 O py - + Vector 62 Occ=0.000000D+00 E= 1.833157D+00 Symmetry=b2 - MO Center= 6.3D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= -4.0D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.561714 2 O d 0 44 -0.561714 3 O d 0 @@ -11800,9 +11249,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 0.275158 2 O py 36 0.275158 3 O py 15 0.265729 1 Na d -1 24 0.248582 2 O s 38 -0.248582 3 O s 8 0.235137 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.857341D+00 Symmetry=a2 - MO Center= 8.8D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 + MO Center= 8.4D-16, 1.8D-11, -5.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.545958 2 O d 1 45 -0.545958 3 O d 1 @@ -11810,9 +11259,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.116632 1 Na d -2 25 0.081778 2 O px 39 -0.081778 3 O px 21 -0.053443 2 O px 35 0.053443 3 O px - + Vector 64 Occ=0.000000D+00 E= 1.859633D+00 Symmetry=b1 - MO Center= -1.5D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + MO Center= -1.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.592289 2 O d 1 45 0.592289 3 O d 1 @@ -11820,9 +11269,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.242573 3 O d -2 17 0.195937 1 Na d 1 59 0.146707 4 C d 1 67 0.143272 5 C px 7 -0.129437 1 Na px 53 -0.129983 4 C px - + Vector 65 Occ=0.000000D+00 E= 1.896712D+00 Symmetry=b2 - MO Center= -7.7D-16, 3.0D-14, 7.8D-02, r^2= 2.5D+00 + MO Center= -8.1D-16, 9.0D-14, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.371701 4 C py 24 3.193820 2 O s @@ -11830,19 +11279,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.135444 2 O s 34 1.135444 3 O s 26 0.739738 2 O py 40 0.739738 3 O py 76 -0.523571 6 H s 78 0.523571 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.944419D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.0D-13, 4.3D-01, r^2= 2.5D+00 + MO Center= 1.0D-16, -1.6D-13, 4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.307451 4 C pz 52 -1.886985 4 C s 24 1.062276 2 O s 38 1.062276 3 O s - 66 -1.018981 5 C s 9 0.781060 1 Na pz + 66 -1.018980 5 C s 9 0.781060 1 Na pz 6 0.727639 1 Na s 26 0.530942 2 O py 40 -0.530942 3 O py 60 0.491228 4 C d 2 - + Vector 67 Occ=0.000000D+00 E= 1.996301D+00 Symmetry=b2 - MO Center= 9.8D-18, 9.3D-14, 3.3D-01, r^2= 2.3D+00 + MO Center= -6.2D-17, 1.1D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.303842 4 C py 24 1.449036 2 O s @@ -11850,9 +11299,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.616018 2 O pz 41 -0.616018 3 O pz 32 0.462659 2 O d 2 46 -0.462659 3 O d 2 71 0.419869 5 C d -1 57 -0.416106 4 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.034339D+00 Symmetry=a1 - MO Center= 7.7D-17, -2.5D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 7.3D-17, -2.3D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.530156 5 C s 55 -0.817421 4 C pz @@ -11860,9 +11309,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.534308 3 O s 62 -0.445704 5 C s 69 -0.427956 5 C pz 75 -0.425507 6 H s 77 -0.425507 7 H s 30 -0.317783 2 O d 0 - + Vector 69 Occ=0.000000D+00 E= 2.069084D+00 Symmetry=b1 - MO Center= 2.3D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 2.4D-17, -2.7D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.672783 5 C d 1 53 -0.590468 4 C px @@ -11870,9 +11319,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 28 0.388791 2 O d -2 42 -0.388791 3 O d -2 25 0.311765 2 O px 39 0.311765 3 O px 67 0.271686 5 C px 49 -0.235515 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.115786D+00 Symmetry=b2 - MO Center= -2.7D-17, 2.9D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.0D-17, 2.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.096684 4 C py 24 1.565382 2 O s @@ -11880,9 +11329,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.758217 5 C d -1 75 -0.640696 6 H s 77 0.640696 7 H s 20 -0.503646 2 O s 34 0.503646 3 O s 27 0.476030 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.184387D+00 Symmetry=a1 - MO Center= 6.6D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 + MO Center= 7.5D-17, -6.3D-14, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.329461 4 C pz 69 0.792309 5 C pz @@ -11890,9 +11339,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.570391 2 O s 38 0.570391 3 O s 74 -0.571194 5 C d 2 60 0.515092 4 C d 2 48 0.356904 4 C s 51 0.332283 4 C pz - + Vector 72 Occ=0.000000D+00 E= 2.453439D+00 Symmetry=a1 - MO Center= 3.0D-16, -3.9D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.0D-16, -6.6D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.018882 5 C s 52 -2.502242 4 C s @@ -11900,9 +11349,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.851296 5 C d 0 60 0.627182 4 C d 2 58 -0.521153 4 C d 0 48 0.449571 4 C s 51 -0.386590 4 C pz 65 -0.349801 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.494612D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.6D-14, 4.7D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.2D-14, 4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890675 4 C d 1 28 -0.596830 2 O d -2 @@ -11910,28 +11359,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.294825 2 O px 39 -0.294825 3 O px 53 0.229076 4 C px 49 0.192767 4 C px 17 -0.070858 1 Na d 1 7 0.061651 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.662358D+00 Symmetry=a2 - MO Center= 8.2D-17, -1.2D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 2.4D-16, -6.1D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035021 4 C d -2 28 0.546067 2 O d -2 42 0.546067 3 O d -2 31 -0.423194 2 O d 1 45 0.423194 3 O d 1 25 0.251820 2 O px 39 -0.251820 3 O px 70 -0.106984 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.806380D+00 Symmetry=b2 - MO Center= -2.1D-17, 6.4D-14, 5.4D-01, r^2= 2.1D+00 + MO Center= -2.4D-17, 9.8D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.274816 2 O s 38 -2.274816 3 O s - 54 2.107538 4 C py 27 0.913204 2 O pz - 41 -0.913204 3 O pz 50 0.856237 4 C py + 54 2.107538 4 C py 27 0.913205 2 O pz + 41 -0.913205 3 O pz 50 0.856237 4 C py 20 -0.833547 2 O s 34 0.833547 3 O s 26 0.811580 2 O py 40 0.811580 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.937565D+00 Symmetry=a1 - MO Center= -2.9D-18, -4.2D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.5D-18, -2.6D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.615819 4 C s 24 2.486306 2 O s @@ -11939,9 +11388,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.434890 2 O py 40 -1.434890 3 O py 48 -1.355983 4 C s 32 -0.716905 2 O d 2 46 -0.716905 3 O d 2 20 -0.711286 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 - MO Center= 6.2D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 + MO Center= 6.5D-17, 8.5D-14, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.905144 2 O s 38 -1.905144 3 O s @@ -11949,9 +11398,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.127375 4 C py 26 0.920936 2 O py 40 0.920936 3 O py 32 -0.612208 2 O d 2 46 0.612208 3 O d 2 68 -0.588281 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.110866D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.8D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 4.6D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.094232 4 C s 58 -0.992593 4 C d 0 @@ -11959,69 +11408,69 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.792307 3 O s 29 -0.744104 2 O d -1 43 0.744104 3 O d -1 27 -0.627272 2 O pz 41 -0.627272 3 O pz 48 0.606110 4 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844327D+01 Symmetry=a1 - MO Center= -1.4D-23, -4.7D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909264D+01 Symmetry=b2 - MO Center= 2.5D-17, -1.0D-10, -1.2D-02, r^2= 1.3D+00 + MO Center= -2.6D-35, 1.1D-16, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909257D+01 Symmetry=a1 - MO Center= -1.0D-20, 1.0D-10, -1.2D-02, r^2= 1.3D+00 + MO Center= -3.2D-21, -2.0D-16, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027808D+01 Symmetry=a1 - MO Center= 4.9D-21, -2.4D-17, 5.9D-01, r^2= 2.8D-02 + MO Center= 2.6D-20, -1.3D-17, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995124 4 C s 48 0.036670 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018256D+01 Symmetry=a1 - MO Center= 9.4D-21, 2.8D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.9D-21, 5.2D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033857 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.181147D+00 Symmetry=a1 - MO Center= 4.1D-17, 2.5D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.6D-18, 1.0D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026753 1 Na s 1 -0.246123 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114117D+00 Symmetry=a1 - MO Center= -9.4D-15, -1.3D-15, -1.9D+00, r^2= 3.4D-01 + MO Center= 2.7D-15, -3.5D-16, -1.9D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983001 1 Na pz 24 0.041894 2 O s 38 0.041894 3 O s 20 0.036824 2 O s 34 0.036824 3 O s 48 0.029826 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.113875D+00 Symmetry=b1 - MO Center= 9.1D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= -2.7D-15, 2.7D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996024 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.112940D+00 Symmetry=b2 - MO Center= 2.3D-17, 1.0D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -7.9D-18, 2.3D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.994913 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020467D+00 Symmetry=a1 - MO Center= -1.5D-18, -2.2D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= -6.7D-17, -1.5D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278563 2 O s 34 0.278563 3 O s @@ -12029,9 +11478,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.258553 4 C s 5 -0.157646 1 Na pz 47 -0.134075 4 C s 19 -0.129166 2 O s 33 -0.129166 3 O s 22 0.099231 2 O py - + Vector 11 Occ=1.000000D+00 E=-9.283931D-01 Symmetry=b2 - MO Center= -1.0D-16, 2.3D-15, 1.4D-01, r^2= 1.4D+00 + MO Center= -1.2D-16, 1.3D-14, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.336318 2 O s 38 -0.336318 3 O s @@ -12039,9 +11488,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 -0.257952 4 C py 19 -0.151495 2 O s 33 0.151495 3 O s 22 0.076296 2 O py 36 0.076296 3 O py 23 0.051626 2 O pz - + Vector 12 Occ=1.000000D+00 E=-6.829305D-01 Symmetry=a1 - MO Center= -1.9D-19, 6.7D-16, 1.7D+00, r^2= 1.4D+00 + MO Center= 2.7D-16, -9.2D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356643 5 C s 66 0.309989 5 C s @@ -12049,9 +11498,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 48 0.141441 4 C s 75 0.126653 6 H s 77 0.126653 7 H s 24 -0.118842 2 O s 38 -0.118842 3 O s 52 0.107295 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.046429D-01 Symmetry=a1 - MO Center= 1.4D-17, 2.6D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -6.1D-17, 1.7D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.294044 5 C pz 48 0.270412 4 C s @@ -12059,9 +11508,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.223739 3 O s 20 -0.143629 2 O s 34 -0.143629 3 O s 75 -0.143757 6 H s 77 -0.143757 7 H s 22 0.141044 2 O py - + Vector 14 Occ=1.000000D+00 E=-4.373303D-01 Symmetry=b2 - MO Center= 4.4D-31, -9.9D-16, 1.3D+00, r^2= 2.8D+00 + MO Center= 1.2D-16, -6.1D-15, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.347267 5 C py 50 0.233857 4 C py @@ -12069,9 +11518,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.178010 2 O pz 37 0.178010 3 O pz 24 0.175350 2 O s 38 -0.175350 3 O s 68 0.148309 5 C py 22 -0.135879 2 O py - + Vector 15 Occ=1.000000D+00 E=-4.317876D-01 Symmetry=a1 - MO Center= 5.0D-16, -1.5D-15, 5.6D-01, r^2= 2.4D+00 + MO Center= -1.5D-16, 1.3D-14, 5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.348814 4 C pz 22 -0.299338 2 O py @@ -12079,18 +11528,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.201010 2 O s 38 0.201010 3 O s 26 -0.175297 2 O py 40 0.175297 3 O py 69 -0.126362 5 C pz 20 0.109475 2 O s - + Vector 16 Occ=1.000000D+00 E=-3.917305D-01 Symmetry=b1 - MO Center= -7.3D-16, 2.6D-15, 3.0D-01, r^2= 1.6D+00 + MO Center= 5.1D-17, 3.2D-15, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.382702 4 C px 21 0.310412 2 O px 35 0.310412 3 O px 53 0.207066 4 C px 25 0.194621 2 O px 39 0.194621 3 O px 63 0.089145 5 C px 67 0.049833 5 C px - + Vector 17 Occ=1.000000D+00 E=-3.839998D-01 Symmetry=b2 - MO Center= 1.1D-16, 1.3D-15, 9.6D-01, r^2= 3.2D+00 + MO Center= 2.2D-16, -9.9D-16, 9.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.284132 4 C py 64 -0.283201 5 C py @@ -12098,9 +11547,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 23 -0.181878 2 O pz 37 0.181878 3 O pz 75 0.173121 6 H s 76 0.172716 6 H s 77 -0.173121 7 H s 78 -0.172716 7 H s - + Vector 18 Occ=1.000000D+00 E=-2.606779D-01 Symmetry=a1 - MO Center= -9.4D-17, 2.0D-14, 2.0D-01, r^2= 2.3D+00 + MO Center= 8.2D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403349 2 O pz 37 0.403349 3 O pz @@ -12108,17 +11557,17 @@ File balance: exchanges= 3 moved= 7 time= 0.0 65 0.234504 5 C pz 66 -0.220840 5 C s 6 -0.188183 1 Na s 51 -0.144794 4 C pz 9 -0.101686 1 Na pz 69 0.101004 5 C pz - + Vector 19 Occ=1.000000D+00 E=-2.472172D-01 Symmetry=a2 - MO Center= -7.1D-16, -3.6D-15, -3.0D-04, r^2= 1.8D+00 + MO Center= -6.0D-16, -7.4D-15, -3.0D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451794 2 O px 35 -0.451794 3 O px 25 0.361686 2 O px 39 -0.361686 3 O px 56 -0.042228 4 C d -2 - + Vector 20 Occ=1.000000D+00 E=-2.398797D-01 Symmetry=b2 - MO Center= 3.9D-16, -2.3D-14, 8.5D-02, r^2= 2.1D+00 + MO Center= 4.2D-16, -2.7D-14, 8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.334043 2 O pz 37 0.334043 3 O pz @@ -12126,9 +11575,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 0.260513 2 O py 40 0.260513 3 O py 27 -0.227374 2 O pz 41 0.227374 3 O pz 54 0.147717 4 C py 8 -0.072623 1 Na py - + Vector 21 Occ=0.000000D+00 E=-9.026915D-02 Symmetry=b1 - MO Center= -1.2D-17, -1.5D-16, 1.5D+00, r^2= 2.1D+00 + MO Center= 5.3D-16, 1.7D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490257 5 C px 63 0.451858 5 C px @@ -12136,9 +11585,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.184205 2 O px 39 -0.184205 3 O px 49 0.161623 4 C px 53 0.099643 4 C px 7 -0.080926 1 Na px 59 -0.034779 4 C d 1 - + Vector 22 Occ=0.000000D+00 E=-3.636246D-03 Symmetry=a1 - MO Center= 7.7D-15, 1.2D-15, -2.3D+00, r^2= 9.0D+00 + MO Center= -2.4D-15, -6.2D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.145764 1 Na s 2 -0.198848 1 Na s @@ -12146,18 +11595,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.130128 3 O s 9 -0.113109 1 Na pz 6 -0.098940 1 Na s 23 0.069198 2 O pz 37 0.069198 3 O pz 20 -0.058647 2 O s - + Vector 23 Occ=0.000000D+00 E= 2.889941D-02 Symmetry=b1 - MO Center= -2.0D-15, 2.3D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= -2.0D-15, 4.7D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031574 1 Na px 49 -0.130583 4 C px 53 -0.127297 4 C px 67 0.058510 5 C px 3 -0.057410 1 Na px 7 -0.039354 1 Na px 63 0.026156 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.924349D-02 Symmetry=b2 - MO Center= -3.6D-16, 1.0D-14, -2.1D+00, r^2= 1.5D+01 + MO Center= 6.6D-17, 7.4D-16, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.087793 1 Na py 24 0.113459 2 O s @@ -12165,9 +11614,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 0.053384 4 C py 26 -0.050997 2 O py 40 -0.050997 3 O py 4 -0.048679 1 Na py 20 0.048233 2 O s 22 -0.048274 2 O py - + Vector 25 Occ=0.000000D+00 E= 3.584246D-02 Symmetry=a1 - MO Center= -4.3D-15, -9.3D-15, -1.6D+00, r^2= 1.6D+01 + MO Center= 8.3D-15, 6.9D-16, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229653 1 Na pz 10 0.470855 1 Na s @@ -12175,9 +11624,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.235055 1 Na pz 24 -0.179864 2 O s 38 -0.179864 3 O s 55 -0.115317 4 C pz 52 -0.091470 4 C s 69 -0.086018 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.046488D-01 Symmetry=b1 - MO Center= -3.9D-16, 8.5D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -7.1D-15, 1.8D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.621955 4 C px 49 0.559137 4 C px @@ -12185,9 +11634,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.328145 3 O px 21 -0.276472 2 O px 35 -0.276472 3 O px 63 -0.269248 5 C px 11 0.218876 1 Na px 7 -0.140818 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.329784D-01 Symmetry=a1 - MO Center= 1.5D-15, 5.8D-17, -3.0D+00, r^2= 9.4D+00 + MO Center= 2.3D-14, 8.5D-16, -3.0D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976455 1 Na s 10 -1.705723 1 Na s @@ -12195,19 +11644,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 0.108967 5 C s 5 0.078520 1 Na pz 23 0.073936 2 O pz 37 0.073936 3 O pz 27 0.073407 2 O pz 41 0.073407 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.618949D-01 Symmetry=a1 - MO Center= 1.1D-16, -7.1D-17, 2.4D+00, r^2= 4.6D+00 + MO Center= 3.2D-15, -2.0D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.755176 5 C s 76 -1.438952 6 H s 78 -1.438952 7 H s 69 0.812740 5 C pz 10 0.309771 1 Na s 65 0.258247 5 C pz - 13 0.213307 1 Na pz 62 0.175634 5 C s + 13 0.213308 1 Na pz 62 0.175634 5 C s 9 0.148022 1 Na pz 6 -0.138033 1 Na s - + Vector 29 Occ=0.000000D+00 E= 1.704837D-01 Symmetry=b2 - MO Center= -4.6D-18, 5.5D-16, 6.5D-01, r^2= 1.0D+01 + MO Center= -2.4D-16, 1.0D-14, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.199889 6 H s 78 -1.199889 7 H s @@ -12215,9 +11664,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.529045 1 Na py 64 0.315431 5 C py 4 -0.144918 1 Na py 54 -0.135837 4 C py 50 0.109095 4 C py 24 0.084250 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.781032D-01 Symmetry=b1 - MO Center= -3.3D-15, 5.4D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= -2.4D-14, 1.2D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.382154 1 Na px 11 -0.861051 1 Na px @@ -12225,9 +11674,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 39 -0.097252 3 O px 21 -0.092484 2 O px 35 -0.092484 3 O px 53 0.054851 4 C px 63 0.041346 5 C px 49 0.026880 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.018150D-01 Symmetry=b2 - MO Center= -4.3D-16, 2.5D-15, -2.1D-01, r^2= 1.1D+01 + MO Center= 1.6D-17, 9.5D-15, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.112095 1 Na py 76 -1.099902 6 H s @@ -12235,9 +11684,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 12 -0.664399 1 Na py 64 -0.293214 5 C py 4 -0.167052 1 Na py 54 0.166539 4 C py 24 0.154978 2 O s 38 -0.154978 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.366922D-01 Symmetry=a1 - MO Center= 4.1D-16, -7.6D-15, -1.1D+00, r^2= 8.1D+00 + MO Center= 1.8D-15, -7.5D-15, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.517673 1 Na pz 66 -1.186079 5 C s @@ -12245,9 +11694,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.768122 4 C pz 13 -0.761825 1 Na pz 69 0.733973 5 C pz 10 -0.547575 1 Na s 24 -0.336382 2 O s 38 -0.336382 3 O s - + Vector 33 Occ=0.000000D+00 E= 2.869682D-01 Symmetry=a1 - MO Center= 2.0D-17, -1.7D-16, 1.1D+00, r^2= 4.8D+00 + MO Center= -3.5D-17, -1.4D-16, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.056067 4 C s 69 1.959480 5 C pz @@ -12255,9 +11704,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 9 -0.582398 1 Na pz 27 -0.357805 2 O pz 41 -0.357805 3 O pz 6 -0.340356 1 Na s 76 -0.326697 6 H s 78 -0.326697 7 H s - + Vector 34 Occ=0.000000D+00 E= 3.730596D-01 Symmetry=a1 - MO Center= -1.4D-16, -4.3D-16, -3.1D-02, r^2= 3.8D+00 + MO Center= -1.2D-16, 1.1D-15, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.987879 4 C pz 52 -1.330310 4 C s @@ -12265,9 +11714,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 1.022811 2 O s 38 1.022811 3 O s 26 0.759553 2 O py 40 -0.759553 3 O py 51 0.423752 4 C pz 10 0.293816 1 Na s - + Vector 35 Occ=0.000000D+00 E= 3.832884D-01 Symmetry=b2 - MO Center= -1.4D-16, -5.7D-15, 6.4D-01, r^2= 4.7D+00 + MO Center= -9.6D-17, -1.5D-15, 6.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.578539 4 C py 24 1.549184 2 O s @@ -12275,16 +11724,16 @@ File balance: exchanges= 3 moved= 7 time= 0.0 76 -0.803360 6 H s 78 0.803360 7 H s 26 0.493204 2 O py 40 0.493204 3 O py 27 0.465665 2 O pz 41 -0.465665 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.139824D-01 Symmetry=a2 - MO Center= 7.7D-16, 8.7D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= 6.1D-16, -2.7D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997813 1 Na d -2 21 0.095464 2 O px 35 -0.095464 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.186765D-01 Symmetry=b1 - MO Center= -1.3D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -2.1D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.963210 1 Na d 1 53 -0.254079 4 C px @@ -12292,9 +11741,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 0.139762 3 O px 25 0.105098 2 O px 39 0.105098 3 O px 67 0.057172 5 C px 31 -0.028833 2 O d 1 45 -0.028833 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.208683D-01 Symmetry=a1 - MO Center= 1.8D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00 + MO Center= 2.5D-15, -3.8D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921289 1 Na d 2 55 0.775134 4 C pz @@ -12302,9 +11751,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.336739 2 O s 38 0.336739 3 O s 51 0.262705 4 C pz 26 0.250462 2 O py 40 -0.250462 3 O py 16 0.245962 1 Na d 0 - + Vector 39 Occ=0.000000D+00 E= 5.404206D-01 Symmetry=b2 - MO Center= 8.3D-17, -7.4D-15, -1.5D+00, r^2= 4.2D+00 + MO Center= -4.3D-16, -6.8D-15, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.172062 1 Na d -1 54 -0.993735 4 C py @@ -12312,9 +11761,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 0.411528 3 O pz 23 -0.245180 2 O pz 37 0.245180 3 O pz 24 -0.234972 2 O s 38 0.234972 3 O s 76 0.231636 6 H s - + Vector 40 Occ=0.000000D+00 E= 5.651216D-01 Symmetry=a1 - MO Center= -1.0D-16, 3.5D-14, -1.1D+00, r^2= 4.3D+00 + MO Center= 7.8D-16, 2.8D-14, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116218 1 Na d 0 9 0.995934 1 Na pz @@ -12322,9 +11771,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 55 0.566694 4 C pz 48 -0.419470 4 C s 18 -0.368852 1 Na d 2 66 -0.306762 5 C s 27 0.303682 2 O pz 41 0.303682 3 O pz - + Vector 41 Occ=0.000000D+00 E= 5.909833D-01 Symmetry=b1 - MO Center= -4.2D-17, -8.7D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 4.5D-19, 1.1D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888211 5 C px 67 -0.699791 5 C px @@ -12332,9 +11781,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 -0.198466 1 Na d 1 11 0.144767 1 Na px 25 0.062335 2 O px 39 0.062335 3 O px 21 0.061944 2 O px 35 0.061944 3 O px - + Vector 42 Occ=0.000000D+00 E= 5.962548D-01 Symmetry=a1 - MO Center= -8.3D-17, 6.7D-15, 1.8D+00, r^2= 2.5D+00 + MO Center= -1.5D-14, 6.2D-15, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.512897 5 C pz 52 1.009958 4 C s @@ -12342,9 +11791,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 51 -0.588439 4 C pz 75 -0.292999 6 H s 77 -0.292999 7 H s 66 -0.228240 5 C s 76 -0.181091 6 H s 78 -0.181091 7 H s - + Vector 43 Occ=0.000000D+00 E= 6.402231D-01 Symmetry=b2 - MO Center= 4.5D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 + MO Center= -2.3D-17, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.203270 4 C py 50 -1.046254 4 C py @@ -12352,9 +11801,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 22 -0.252377 2 O py 36 -0.252377 3 O py 68 0.235948 5 C py 76 0.200311 6 H s 78 -0.200311 7 H s 57 -0.131444 4 C d -1 - + Vector 44 Occ=0.000000D+00 E= 6.779667D-01 Symmetry=b1 - MO Center= -1.6D-16, -3.0D-16, 1.2D+00, r^2= 3.4D+00 + MO Center= 5.3D-15, -2.1D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.529204 4 C px 67 -1.113906 5 C px @@ -12362,9 +11811,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 17 0.334391 1 Na d 1 25 -0.198416 2 O px 39 -0.198416 3 O px 7 -0.176034 1 Na px 59 -0.045531 4 C d 1 28 -0.043270 2 O d -2 - + Vector 45 Occ=0.000000D+00 E= 7.012712D-01 Symmetry=a1 - MO Center= 1.9D-16, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + MO Center= 1.1D-15, -1.7D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.539763 4 C s 48 -1.013637 4 C s @@ -12372,9 +11821,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.438489 6 H s 77 -0.438489 7 H s 16 -0.287911 1 Na d 0 65 0.281413 5 C pz 10 -0.272827 1 Na s 55 0.257240 4 C pz - + Vector 46 Occ=0.000000D+00 E= 8.400322D-01 Symmetry=b2 - MO Center= -1.7D-16, 2.2D-14, 2.0D+00, r^2= 3.0D+00 + MO Center= -9.8D-18, 5.3D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.557716 5 C py 54 -2.531034 4 C py @@ -12382,19 +11831,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 64 -1.156973 5 C py 24 -1.117024 2 O s 38 1.117024 3 O s 27 -0.409647 2 O pz 41 0.409647 3 O pz 26 -0.332646 2 O py - + Vector 47 Occ=0.000000D+00 E= 9.001229D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.1D-13, 4.9D-01, r^2= 4.4D+00 + MO Center= 2.7D-15, -2.0D-15, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.592672 4 C s 55 -2.361788 4 C pz 9 -1.281052 1 Na pz 48 -1.168181 4 C s 24 -1.137344 2 O s 38 -1.137344 3 O s 6 -1.060444 1 Na s 16 -0.827741 1 Na d 0 - 66 0.771173 5 C s 26 -0.565265 2 O py - + 66 0.771173 5 C s 26 -0.565264 2 O py + Vector 48 Occ=0.000000D+00 E= 9.407260D-01 Symmetry=b2 - MO Center= 1.6D-15, -9.3D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 2.4D-15, -6.6D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.818875 4 C py 26 0.911397 2 O py @@ -12402,9 +11851,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.818581 3 O s 68 -0.730848 5 C py 75 -0.544852 6 H s 77 0.544852 7 H s 27 0.501994 2 O pz 41 -0.501994 3 O pz - + Vector 49 Occ=0.000000D+00 E= 9.464453D-01 Symmetry=a1 - MO Center= -1.2D-18, 8.7D-13, 1.2D+00, r^2= 5.0D+00 + MO Center= 8.2D-16, 7.5D-13, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 3.191889 4 C pz 69 1.611887 5 C pz @@ -12412,28 +11861,28 @@ File balance: exchanges= 3 moved= 7 time= 0.0 78 -0.973643 7 H s 6 0.919265 1 Na s 62 -0.799730 5 C s 52 0.720143 4 C s 16 0.674980 1 Na d 0 51 -0.617677 4 C pz - + Vector 50 Occ=0.000000D+00 E= 9.619214D-01 Symmetry=a1 - MO Center= 8.8D-17, -3.9D-14, 4.4D-01, r^2= 4.6D+00 + MO Center= 2.3D-15, -6.9D-14, 4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.253510 4 C s 66 -1.807833 5 C s + 52 2.253511 4 C s 66 -1.807833 5 C s 26 -1.129795 2 O py 40 1.129795 3 O py 62 0.940068 5 C s 24 -0.649248 2 O s 38 -0.649248 3 O s 76 0.618611 6 H s 78 0.618611 7 H s 55 -0.583461 4 C pz - + Vector 51 Occ=0.000000D+00 E= 9.918521D-01 Symmetry=a2 - MO Center= -1.4D-15, -2.2D-14, -2.2D-02, r^2= 2.7D+00 + MO Center= -3.9D-15, -1.1D-14, -2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.802527 2 O px 39 -0.802527 3 O px 21 -0.680224 2 O px 35 0.680224 3 O px 14 0.217153 1 Na d -2 70 -0.045144 5 C d -2 28 -0.032028 2 O d -2 42 -0.032028 3 O d -2 - + Vector 52 Occ=0.000000D+00 E= 1.079788D+00 Symmetry=b2 - MO Center= -7.4D-17, 1.6D-14, 8.8D-01, r^2= 3.7D+00 + MO Center= 1.3D-15, 8.1D-15, 8.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.322023 4 C py 68 -1.704249 5 C py @@ -12441,9 +11890,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 75 -0.603454 6 H s 77 0.603454 7 H s 26 -0.484801 2 O py 40 -0.484801 3 O py 22 0.409045 2 O py 36 0.409045 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.105357D+00 Symmetry=a1 - MO Center= -1.7D-16, -4.2D-14, 1.3D+00, r^2= 3.8D+00 + MO Center= -2.4D-16, -1.9D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 6.488927 5 C s 55 -4.739400 4 C pz @@ -12451,9 +11900,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 62 -1.557361 5 C s 48 1.022577 4 C s 9 -0.835520 1 Na pz 6 -0.779776 1 Na s 26 -0.660966 2 O py 40 0.660966 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.117926D+00 Symmetry=b1 - MO Center= 1.4D-16, 2.4D-14, -3.6D-02, r^2= 3.0D+00 + MO Center= -1.9D-17, 9.5D-15, -3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060162 2 O px 39 1.060162 3 O px @@ -12461,19 +11910,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 35 -0.664943 3 O px 17 0.262224 1 Na d 1 7 -0.203323 1 Na px 67 0.141768 5 C px 49 0.109570 4 C px 28 -0.062698 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.181933D+00 Symmetry=a1 - MO Center= 1.3D-17, -1.1D-14, 1.6D-01, r^2= 3.5D+00 + MO Center= -7.3D-17, -3.7D-15, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.908299 4 C s 27 -1.262750 2 O pz 41 -1.262750 3 O pz 6 -0.882451 1 Na s - 9 -0.832621 1 Na pz 24 -0.669669 2 O s + 9 -0.832620 1 Na pz 24 -0.669669 2 O s 38 -0.669669 3 O s 23 0.604498 2 O pz 37 0.604498 3 O pz 69 -0.427699 5 C pz - + Vector 56 Occ=0.000000D+00 E= 1.328920D+00 Symmetry=b2 - MO Center= -8.0D-17, 7.3D-15, -1.3D-01, r^2= 3.8D+00 + MO Center= -7.5D-17, -3.8D-15, -1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.436739 2 O pz 41 -1.436739 3 O pz @@ -12481,9 +11930,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 15 -0.683455 1 Na d -1 23 -0.650950 2 O pz 37 0.650950 3 O pz 68 0.554531 5 C py 24 0.448972 2 O s 38 -0.448972 3 O s - + Vector 57 Occ=0.000000D+00 E= 1.398094D+00 Symmetry=b1 - MO Center= 2.3D-17, 9.7D-14, 9.2D-01, r^2= 1.6D+00 + MO Center= 6.0D-17, 9.5D-14, 9.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.626546 4 C d 1 73 -0.501254 5 C d 1 @@ -12491,9 +11940,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.236588 3 O d -2 17 0.127139 1 Na d 1 63 0.122189 5 C px 49 -0.103369 4 C px 25 -0.097822 2 O px 39 -0.097822 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446492D+00 Symmetry=a2 - MO Center= -2.4D-17, -3.6D-14, 3.5D-01, r^2= 1.5D+00 + MO Center= 1.4D-17, -3.3D-14, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.606066 4 C d -2 28 -0.291161 2 O d -2 @@ -12501,9 +11950,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 -0.261972 3 O d 1 70 0.214901 5 C d -2 25 0.139076 2 O px 39 -0.139076 3 O px 14 0.087320 1 Na d -2 21 0.053564 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.710993D+00 Symmetry=a2 - MO Center= 1.3D-16, 4.7D-15, 1.9D+00, r^2= 9.1D-01 + MO Center= 9.1D-17, 5.1D-15, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.969952 5 C d -2 28 0.127098 2 O d -2 @@ -12511,9 +11960,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 45 0.082695 3 O d 1 56 -0.070512 4 C d -2 21 -0.051303 2 O px 35 0.051303 3 O px 25 0.045456 2 O px 39 -0.045456 3 O px - + Vector 60 Occ=0.000000D+00 E= 1.735066D+00 Symmetry=a1 - MO Center= 1.5D-17, 3.5D-15, -2.2D-01, r^2= 2.9D+00 + MO Center= 1.5D-16, -6.9D-14, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.524016 2 O s 38 2.524016 3 O s @@ -12521,9 +11970,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 34 -1.139506 3 O s 52 -0.935434 4 C s 26 0.926752 2 O py 40 -0.926752 3 O py 9 -0.880224 1 Na pz 6 -0.837742 1 Na s - + Vector 61 Occ=0.000000D+00 E= 1.774826D+00 Symmetry=a1 - MO Center= 1.8D-17, 7.8D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 1.2D-16, 8.5D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.524367 4 C s 66 -1.321192 5 C s @@ -12531,9 +11980,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.811447 3 O s 48 -0.624401 4 C s 27 -0.446764 2 O pz 41 -0.446764 3 O pz 58 0.437490 4 C d 0 20 0.421848 2 O s - + Vector 62 Occ=0.000000D+00 E= 1.834727D+00 Symmetry=b2 - MO Center= 2.9D-17, 2.2D-13, 1.4D-01, r^2= 2.0D+00 + MO Center= 1.9D-16, 2.2D-13, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559918 2 O d 0 44 -0.559918 3 O d 0 @@ -12541,9 +11990,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 24 0.286931 2 O s 38 -0.286931 3 O s 22 0.277881 2 O py 36 0.277881 3 O py 15 0.264405 1 Na d -1 8 0.233546 1 Na py - + Vector 63 Occ=0.000000D+00 E= 1.862244D+00 Symmetry=a2 - MO Center= 1.0D-15, 3.6D-12, -4.9D-02, r^2= 1.9D+00 + MO Center= 8.3D-16, 3.6D-12, -4.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546678 2 O d 1 45 -0.546678 3 O d 1 @@ -12551,9 +12000,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 14 0.116379 1 Na d -2 25 0.081472 2 O px 39 -0.081472 3 O px 21 -0.053316 2 O px 35 0.053316 3 O px 70 -0.030145 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873777D+00 Symmetry=b1 - MO Center= 1.0D-16, -3.6D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= -3.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.617288 2 O d 1 45 0.617288 3 O d 1 @@ -12561,9 +12010,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 42 -0.217310 3 O d -2 17 0.194556 1 Na d 1 7 -0.129337 1 Na px 67 0.125234 5 C px 59 0.103731 4 C d 1 25 0.094795 2 O px - + Vector 65 Occ=0.000000D+00 E= 1.898673D+00 Symmetry=b2 - MO Center= -9.0D-16, 2.9D-14, 7.7D-02, r^2= 2.5D+00 + MO Center= -8.9D-16, 9.1D-14, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.362550 4 C py 24 3.185696 2 O s @@ -12571,9 +12020,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 20 -1.134589 2 O s 34 1.134589 3 O s 26 0.738631 2 O py 40 0.738631 3 O py 76 -0.524484 6 H s 78 0.524484 7 H s - + Vector 66 Occ=0.000000D+00 E= 1.950898D+00 Symmetry=a1 - MO Center= 8.8D-17, -8.7D-14, 3.4D-01, r^2= 2.4D+00 + MO Center= 1.2D-16, -2.7D-14, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.209401 4 C pz 52 -1.944226 4 C s @@ -12581,9 +12030,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 66 -0.862113 5 C s 9 0.796273 1 Na pz 6 0.742215 1 Na s 26 0.510802 2 O py 30 -0.509371 2 O d 0 40 -0.510802 3 O py - + Vector 67 Occ=0.000000D+00 E= 2.000933D+00 Symmetry=b2 - MO Center= 8.4D-18, -8.1D-14, 3.2D-01, r^2= 2.3D+00 + MO Center= 2.3D-17, -1.4D-13, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.326479 4 C py 24 1.467777 2 O s @@ -12591,19 +12040,19 @@ File balance: exchanges= 3 moved= 7 time= 0.0 27 0.622276 2 O pz 41 -0.622276 3 O pz 32 0.465516 2 O d 2 46 -0.465516 3 O d 2 57 -0.412422 4 C d -1 71 0.409057 5 C d -1 - + Vector 68 Occ=0.000000D+00 E= 2.076300D+00 Symmetry=a1 - MO Center= 7.1D-17, -1.0D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 7.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.383485 5 C s 55 -0.827508 4 C pz + 66 1.383485 5 C s 55 -0.827509 4 C pz 74 -0.713029 5 C d 2 24 -0.556672 2 O s 38 -0.556672 3 O s 62 -0.458615 5 C s 60 -0.405070 4 C d 2 75 -0.375008 6 H s 77 -0.375008 7 H s 69 -0.364884 5 C pz - + Vector 69 Occ=0.000000D+00 E= 2.094248D+00 Symmetry=b1 - MO Center= -3.4D-17, -2.1D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= -7.2D-18, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.702022 5 C d 1 53 -0.601499 4 C px @@ -12611,9 +12060,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 31 -0.385617 2 O d 1 45 -0.385617 3 O d 1 25 0.324861 2 O px 39 0.324861 3 O px 67 0.276304 5 C px 49 -0.240594 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.122151D+00 Symmetry=b2 - MO Center= -4.1D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -1.6D-17, 3.8D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.079093 4 C py 24 1.554765 2 O s @@ -12621,9 +12070,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 71 -0.760178 5 C d -1 75 -0.639140 6 H s 77 0.639140 7 H s 20 -0.505154 2 O s 34 0.505154 3 O s 27 0.472315 2 O pz - + Vector 71 Occ=0.000000D+00 E= 2.192465D+00 Symmetry=a1 - MO Center= 8.5D-17, -5.8D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 7.4D-17, -6.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.257937 4 C pz 69 0.782337 5 C pz @@ -12631,9 +12080,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 -0.567492 5 C d 0 24 0.519422 2 O s 38 0.519422 3 O s 60 0.459629 4 C d 2 75 -0.355450 6 H s 77 -0.355450 7 H s - + Vector 72 Occ=0.000000D+00 E= 2.472671D+00 Symmetry=a1 - MO Center= 3.4D-16, -1.1D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.4D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.087855 5 C s 52 -2.466164 4 C s @@ -12641,9 +12090,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 72 0.863493 5 C d 0 60 0.609782 4 C d 2 58 -0.497636 4 C d 0 48 0.427579 4 C s 51 -0.380779 4 C pz 65 -0.335647 5 C pz - + Vector 73 Occ=0.000000D+00 E= 2.505478D+00 Symmetry=b1 - MO Center= -2.6D-16, -3.4D-14, 5.2D-01, r^2= 1.7D+00 + MO Center= -2.6D-16, -3.5D-14, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.890944 4 C d 1 28 -0.584667 2 O d -2 @@ -12651,18 +12100,18 @@ File balance: exchanges= 3 moved= 7 time= 0.0 25 -0.284852 2 O px 39 -0.284852 3 O px 53 0.211138 4 C px 49 0.184846 4 C px 17 -0.070343 1 Na d 1 7 0.061296 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.664503D+00 Symmetry=a2 - MO Center= 9.7D-17, -3.8D-15, 3.1D-01, r^2= 1.6D+00 + MO Center= 6.7D-17, -2.0D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.032995 4 C d -2 28 0.546834 2 O d -2 42 0.546834 3 O d -2 31 -0.423594 2 O d 1 45 0.423594 3 O d 1 25 0.251249 2 O px 39 -0.251249 3 O px 70 -0.112330 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.809236D+00 Symmetry=b2 - MO Center= -3.2D-17, 1.0D-13, 5.4D-01, r^2= 2.1D+00 + MO Center= -2.5D-17, 1.3D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.278143 2 O s 38 -2.278143 3 O s @@ -12670,9 +12119,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 41 -0.913233 3 O pz 50 0.859396 4 C py 20 -0.834519 2 O s 34 0.834519 3 O s 26 0.813721 2 O py 40 0.813721 3 O py - + Vector 76 Occ=0.000000D+00 E= 2.939354D+00 Symmetry=a1 - MO Center= -1.5D-17, -4.1D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -1.7D-17, -3.8D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.612440 4 C s 24 2.485515 2 O s @@ -12680,9 +12129,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 26 1.434235 2 O py 40 -1.434235 3 O py 48 -1.358399 4 C s 32 -0.717581 2 O d 2 46 -0.717581 3 O d 2 20 -0.711683 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.005753D+00 Symmetry=b2 - MO Center= 5.2D-17, 2.4D-13, 4.8D-01, r^2= 2.2D+00 + MO Center= 9.8D-17, 1.9D-13, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.898855 2 O s 38 -1.898855 3 O s @@ -12690,9 +12139,9 @@ File balance: exchanges= 3 moved= 7 time= 0.0 50 1.123951 4 C py 26 0.918552 2 O py 40 0.918552 3 O py 32 -0.611664 2 O d 2 46 0.611664 3 O d 2 68 -0.588716 5 C py - + Vector 78 Occ=0.000000D+00 E= 3.112160D+00 Symmetry=a1 - MO Center= -2.9D-17, 4.3D-14, 3.6D-01, r^2= 1.8D+00 + MO Center= -3.1D-17, 2.5D-14, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.078126 4 C s 58 -0.994665 4 C d 0 @@ -12700,7 +12149,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 38 -0.788154 3 O s 29 -0.742663 2 O d -1 43 0.742663 3 O d -1 27 -0.625963 2 O pz 41 -0.625963 3 O pz 48 0.603343 4 C s - + alpha - beta orbital overlaps ----------------------------- @@ -12749,7 +12198,7 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- @@ -12757,109 +12206,97 @@ File balance: exchanges= 3 moved= 7 time= 0.0 moments of inertia (a.u.) ------------------ - 719.819560011091 0.000000000000 0.000000000000 - 0.000000000000 568.742385788799 0.000000000000 - 0.000000000000 0.000000000000 151.077174222292 - + 719.819557136303 0.000000000000 0.000000000000 + 0.000000000000 568.742383054983 0.000000000000 + 0.000000000000 0.000000000000 151.077174081320 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -2.461789 -2.095959 1.235350 -1.601179 - + 2 2 0 0 -20.402654 -11.227638 -9.175016 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -26.435833 -53.112972 -51.946170 78.623309 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.682527 -160.920946 -147.318139 303.556559 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -4.682527 -160.920945 -147.318139 303.556557 + Parallel integral file used 31 records with 0 large values Line search: step= 1.00 grad=-5.1D-04 hess= 1.5D-04 energy= -390.213778 mode=downhill new step= 1.64 predicted energy= -390.213842 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99711007 - 2 o 8.0000 0.00000000 -1.12591030 -0.00455736 - 3 o 8.0000 0.00000000 1.12591030 -0.00455736 + 1 na 11.0000 0.00000000 0.00000000 -1.99711008 + 2 o 8.0000 0.00000000 -1.12591031 -0.00455737 + 3 o 8.0000 0.00000000 1.12591031 -0.00455737 4 c 6.0000 0.00000000 0.00000000 0.59986654 5 c 6.0000 0.00000000 0.00000000 2.06529312 - 6 h 1.0000 0.00000000 -0.93157653 2.62075380 - 7 h 1.0000 0.00000000 0.93157653 2.62075380 - + 6 h 1.0000 0.00000000 -0.93157653 2.62075382 + 7 h 1.0000 0.00000000 0.93157653 2.62075382 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.3123351854 + Effective nuclear repulsion energy (a.u.) 169.3123344587 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5281513524 - + 0.0000000000 0.0000000000 -1.5281518780 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -12874,18 +12311,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -12895,17 +12332,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77399080 1.755 - 2 0.00000000 -2.12766196 -0.00861215 1.720 - 3 0.00000000 2.12766196 -0.00861215 1.720 - 4 0.00000000 0.00000000 1.13358340 2.000 - 5 0.00000000 0.00000000 3.90283807 2.000 - 6 0.00000000 -1.76042439 4.95250657 1.300 - 7 0.00000000 1.76042439 4.95250657 1.300 + 1 0.00000000 0.00000000 -3.77399082 1.755 + 2 0.00000000 -2.12766197 -0.00861218 1.720 + 3 0.00000000 2.12766197 -0.00861218 1.720 + 4 0.00000000 0.00000000 1.13358339 2.000 + 5 0.00000000 0.00000000 3.90283809 2.000 + 6 0.00000000 -1.76042437 4.95250660 1.300 + 7 0.00000000 1.76042437 4.95250660 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -12919,7 +12356,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 molecular surface = 108.121 angstrom**2 - molecular volume = 64.180 angstrom**3 + molecular volume = 86.614 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -12940,7 +12377,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12958,7 +12395,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -12967,7 +12404,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -12982,7 +12419,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12997,7 +12434,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13011,16 +12448,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -13028,17 +12465,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -13046,264 +12483,182 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 5 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1650207696 -5.59D+02 1.79D-03 2.68D-03 27.6 + d= 0,ls=0.0,diis 1 -390.1650237341 -5.59D+02 1.79D-03 2.68D-03 10.4 1.79D-03 2.62D-03 - d= 0,ls=0.0,diis 2 -390.1678707550 -2.85D-03 4.63D-04 1.27D-03 27.8 + d= 0,ls=0.0,diis 2 -390.1678737381 -2.85D-03 4.63D-04 1.27D-03 10.4 4.46D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682888199 -4.18D-04 1.49D-04 3.05D-04 28.0 + d= 0,ls=0.0,diis 3 -390.1682917627 -4.18D-04 1.49D-04 3.05D-04 10.5 1.46D-04 3.04D-04 - d= 0,ls=0.0,diis 4 -390.1683868367 -9.80D-05 4.98D-05 5.25D-05 28.2 + d= 0,ls=0.0,diis 4 -390.1683897739 -9.80D-05 4.98D-05 5.25D-05 10.6 4.81D-05 5.09D-05 - d= 0,ls=0.0,diis 5 -390.1684066150 -1.98D-05 1.30D-05 1.67D-06 28.5 + d= 0,ls=0.0,diis 5 -390.1684095515 -1.98D-05 1.30D-05 1.67D-06 10.7 1.20D-05 1.45D-06 - d= 0,ls=0.0,diis 6 -390.1684074323 -8.17D-07 1.98D-06 1.64D-08 28.7 + d= 0,ls=0.0,diis 6 -390.1684103687 -8.17D-07 1.98D-06 1.64D-08 10.7 2.19D-06 1.62D-08 - Alternative 1 - -atmefc- energy = 0.353400983084 - -elcefc- energy = -0.436938059953 - -efcefc- energy = 0.041768538435 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041768538435 - -allefc- energy = -0.083537076869 -0.083537076869 - -ecos - energy = 0.395169521518 - Alternative 2 - -atmefc- energy = 0.353400983084 - -elcefc- energy = -0.436938059953 - -allefc- energy = -0.083537076869 - -solnrg- energy = -0.041768538435 - -ecos - energy = 0.395169521518 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101759837 -4.18D-02 1.60D-03 2.50D-03 28.9 + d= 0,ls=0.0,diis 1 -390.2101789431 -4.18D-02 1.60D-03 2.50D-03 10.8 1.60D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.376496531987 - -elcefc- energy = -0.474488713476 - -efcefc- energy = 0.048996090744 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048996090744 - -allefc- energy = -0.097992181488 -0.097992181488 - -ecos - energy = 0.425492622731 - Alternative 2 - -atmefc- energy = 0.376496531987 - -elcefc- energy = -0.474488713476 - -allefc- energy = -0.097992181488 - -solnrg- energy = -0.048996090744 - -ecos - energy = 0.425492622731 - d= 0,ls=0.0,diis 2 -390.2134742971 -3.30D-03 3.77D-04 8.91D-04 29.2 + d= 0,ls=0.0,diis 2 -390.2134772629 -3.30D-03 3.77D-04 8.91D-04 10.9 3.59D-04 8.61D-04 - Alternative 1 - -atmefc- energy = 0.365116397763 - -elcefc- energy = -0.461989341387 - -efcefc- energy = 0.048436471812 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048436471812 - -allefc- energy = -0.096872943624 -0.096872943624 - -ecos - energy = 0.413552869575 - Alternative 2 - -atmefc- energy = 0.365116397763 - -elcefc- energy = -0.461989341387 - -allefc- energy = -0.096872943624 - -solnrg- energy = -0.048436471812 - -ecos - energy = 0.413552869575 - d= 0,ls=0.0,diis 3 -390.2137063864 -2.32D-04 1.46D-04 3.54D-04 29.4 + d= 0,ls=0.0,diis 3 -390.2137093530 -2.32D-04 1.46D-04 3.54D-04 11.0 1.42D-04 3.49D-04 - Alternative 1 - -atmefc- energy = 0.367342471489 - -elcefc- energy = -0.464874210818 - -efcefc- energy = 0.048765869665 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048765869665 - -allefc- energy = -0.097531739329 -0.097531739329 - -ecos - energy = 0.416108341153 - Alternative 2 - -atmefc- energy = 0.367342471489 - -elcefc- energy = -0.464874210818 - -allefc- energy = -0.097531739329 - -solnrg- energy = -0.048765869665 - -ecos - energy = 0.416108341153 - d= 0,ls=0.0,diis 4 -390.2138254566 -1.19D-04 4.56D-05 4.10D-05 29.7 + d= 0,ls=0.0,diis 4 -390.2138284232 -1.19D-04 4.56D-05 4.10D-05 11.1 4.52D-05 4.03D-05 - Alternative 1 - -atmefc- energy = 0.367817910834 - -elcefc- energy = -0.465491295170 - -efcefc- energy = 0.048836692168 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048836692168 - -allefc- energy = -0.097673384335 -0.097673384335 - -ecos - energy = 0.416654603002 - Alternative 2 - -atmefc- energy = 0.367817910834 - -elcefc- energy = -0.465491295170 - -allefc- energy = -0.097673384335 - -solnrg- energy = -0.048836692168 - -ecos - energy = 0.416654603002 - d= 0,ls=0.0,diis 5 -390.2138420283 -1.66D-05 1.01D-05 1.12D-06 30.0 + d= 0,ls=0.0,diis 5 -390.2138449951 -1.66D-05 1.01D-05 1.12D-06 11.2 8.95D-06 9.39D-07 - Alternative 1 - -atmefc- energy = 0.367372758829 - -elcefc- energy = -0.465069098387 - -efcefc- energy = 0.048848169779 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048848169779 - -allefc- energy = -0.097696339558 -0.097696339558 - -ecos - energy = 0.416220928608 - Alternative 2 - -atmefc- energy = 0.367372758829 - -elcefc- energy = -0.465069098387 - -allefc- energy = -0.097696339558 - -solnrg- energy = -0.048848169779 - -ecos - energy = 0.416220928608 - d= 0,ls=0.0,diis 6 -390.2138425534 -5.25D-07 1.48D-06 1.85D-08 30.2 + d= 0,ls=0.0,diis 6 -390.2138455202 -5.25D-07 1.48D-06 1.85D-08 11.3 1.66D-06 1.96D-08 - Total DFT energy = -390.213842553371 - One electron energy = -878.147219362719 - Coulomb energy = 361.544831734931 - Exchange-Corr. energy = -43.340011039557 - Nuclear repulsion energy = 169.312335185366 + Total DFT energy = -390.213845520153 + One electron energy = -878.147222740373 + Coulomb energy = 361.544836049751 + Exchange-Corr. energy = -43.340014572991 + Nuclear repulsion energy = 169.312334458698 - COSMO energy = 0.416220928608 + COSMO energy = 0.416221284761 - Numeric. integr. density = 40.999998778697 + Numeric. integr. density = 41.000003036639 - Total iterative time = 3.2s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168407432292 - sol phase energy = -390.213842553371 - (electrostatic) solvation energy = 0.045435121079 ( 28.51 kcal/mol) - + gas phase energy = -390.168410368732 + sol phase energy = -390.213845520153 + (electrostatic) solvation energy = 0.045435151420 ( 28.51 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.5D-23, -1.4D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, 4.1D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=b2 - MO Center= -1.2D-17, -1.2D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= 1.3D-34, -5.7D-17, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909401D+01 Symmetry=a1 - MO Center= 2.9D-21, 1.2D-10, -4.5D-03, r^2= 1.3D+00 + MO Center= -5.7D-21, -1.3D-16, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027543D+01 Symmetry=a1 - MO Center= 1.0D-19, -1.7D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 3.9D-20, -2.3D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995135 4 C s 48 0.036621 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019433D+01 Symmetry=a1 - MO Center= -3.2D-21, 2.7D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.3D-21, 7.0D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994982 5 C s 62 0.035536 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= -1.9D-17, 1.9D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= -4.3D-19, 1.6D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114826D+00 Symmetry=a1 - MO Center= 2.7D-14, -3.0D-16, -2.0D+00, r^2= 3.4D-01 + MO Center= -9.1D-15, -2.1D-16, -2.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.983410 1 Na pz 24 0.041594 2 O s 38 0.041594 3 O s 20 0.036678 2 O s 34 0.036678 3 O s 48 0.029291 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114781D+00 Symmetry=b1 - MO Center= -2.7D-14, 2.6D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= 9.0D-15, -1.2D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996049 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113828D+00 Symmetry=b2 - MO Center= 6.1D-18, 4.7D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= 8.0D-17, 4.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995010 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.024197D+00 Symmetry=a1 - MO Center= 7.0D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= -4.9D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.280206 2 O s 34 0.280206 3 O s 24 0.273343 2 O s 38 0.273343 3 O s - 48 0.255989 4 C s 5 -0.155401 1 Na pz - 47 -0.133410 4 C s 19 -0.129542 2 O s - 33 -0.129542 3 O s 22 0.098638 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330856D-01 Symmetry=b2 - MO Center= -1.0D-17, -1.2D-14, 1.5D-01, r^2= 1.4D+00 + 48 0.255990 4 C s 5 -0.155400 1 Na pz + 47 -0.133410 4 C s 19 -0.129541 2 O s + 33 -0.129541 3 O s 22 0.098639 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330859D-01 Symmetry=b2 + MO Center= 2.2D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337208 2 O s 38 -0.337208 3 O s - 20 0.331704 2 O s 34 -0.331704 3 O s + 24 0.337207 2 O s 38 -0.337207 3 O s + 20 0.331705 2 O s 34 -0.331705 3 O s 50 -0.255817 4 C py 19 -0.151904 2 O s 33 0.151904 3 O s 22 0.076044 2 O py 36 0.076044 3 O py 23 0.050932 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.162193D-01 Symmetry=a1 - MO Center= 2.6D-16, 1.5D-16, 1.7D+00, r^2= 1.3D+00 + + Vector 12 Occ=1.000000D+00 E=-7.162194D-01 Symmetry=a1 + MO Center= 7.0D-17, -2.8D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376840 5 C s 66 0.373602 5 C s @@ -13311,86 +12666,86 @@ File balance: exchanges= 3 moved= 5 time= 0.0 48 0.121999 4 C s 75 0.120334 6 H s 77 0.120334 7 H s 24 -0.114706 2 O s 38 -0.114706 3 O s 20 -0.096679 2 O s - + Vector 13 Occ=1.000000D+00 E=-5.120104D-01 Symmetry=a1 - MO Center= -7.2D-17, 3.4D-15, 1.2D+00, r^2= 2.7D+00 + MO Center= -1.6D-16, -1.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.315240 5 C pz 48 -0.269091 4 C s - 52 -0.236255 4 C s 24 0.217744 2 O s + 52 -0.236254 4 C s 24 0.217744 2 O s 38 0.217744 3 O s 20 0.142226 2 O s 34 0.142226 3 O s 66 0.134621 5 C s 75 0.134314 6 H s 77 0.134314 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446550D-01 Symmetry=b2 - MO Center= -5.6D-16, 1.5D-14, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446549D-01 Symmetry=b2 + MO Center= -4.4D-16, 3.3D-15, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.376650 5 C py 50 0.214827 4 C py - 75 -0.181796 6 H s 77 0.181796 7 H s + 64 0.376649 5 C py 50 0.214827 4 C py + 75 -0.181795 6 H s 77 0.181795 7 H s 68 0.173349 5 C py 23 -0.164892 2 O pz - 37 0.164892 3 O pz 24 0.162010 2 O s - 38 -0.162010 3 O s 22 -0.121417 2 O py - + 37 0.164892 3 O pz 24 0.162011 2 O s + 38 -0.162011 3 O s 22 -0.121418 2 O py + Vector 15 Occ=1.000000D+00 E=-4.351669D-01 Symmetry=a1 - MO Center= 1.0D-15, -1.7D-14, 5.1D-01, r^2= 2.4D+00 + MO Center= 2.2D-17, 3.9D-15, 5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.341462 4 C pz 22 -0.305028 2 O py 36 0.305028 3 O py 65 -0.233304 5 C pz 24 0.206734 2 O s 38 0.206734 3 O s - 26 -0.177621 2 O py 40 0.177621 3 O py + 26 -0.177620 2 O py 40 0.177620 3 O py 69 -0.127818 5 C pz 20 0.114074 2 O s - + Vector 16 Occ=1.000000D+00 E=-4.059836D-01 Symmetry=b1 - MO Center= -1.1D-15, 3.1D-15, 4.2D-01, r^2= 1.7D+00 + MO Center= 4.7D-16, -1.1D-14, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365683 4 C px 21 0.302756 2 O px + 49 0.365684 4 C px 21 0.302756 2 O px 35 0.302756 3 O px 25 0.187025 2 O px - 39 0.187025 3 O px 53 0.187829 4 C px - 63 0.174163 5 C px 67 0.105746 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.875547D-01 Symmetry=b2 - MO Center= 7.5D-17, -2.0D-15, 8.1D-01, r^2= 3.1D+00 + 39 0.187025 3 O px 53 0.187830 4 C px + 63 0.174164 5 C px 67 0.105746 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.875549D-01 Symmetry=b2 + MO Center= 4.2D-16, -1.7D-15, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.297916 4 C py 64 -0.269669 5 C py - 22 -0.254478 2 O py 36 -0.254478 3 O py + 50 0.297915 4 C py 64 -0.269669 5 C py + 22 -0.254479 2 O py 36 -0.254479 3 O py 23 -0.193495 2 O pz 37 0.193495 3 O pz - 75 0.155585 6 H s 77 -0.155585 7 H s + 75 0.155586 6 H s 77 -0.155586 7 H s 26 -0.153219 2 O py 40 -0.153219 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.654318D-01 Symmetry=a1 - MO Center= -4.0D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.654316D-01 Symmetry=a1 + MO Center= 1.3D-18, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403957 2 O pz 37 0.403957 3 O pz + 23 0.403958 2 O pz 37 0.403958 3 O pz 27 0.281688 2 O pz 41 0.281688 3 O pz - 65 0.237916 5 C pz 66 -0.232420 5 C s - 6 -0.182719 1 Na s 51 -0.128047 4 C pz - 69 0.108514 5 C pz 9 -0.099834 1 Na pz - - Vector 19 Occ=1.000000D+00 E=-2.624664D-01 Symmetry=a2 - MO Center= 6.6D-16, -1.7D-15, 7.1D-03, r^2= 1.8D+00 + 65 0.237916 5 C pz 66 -0.232418 5 C s + 6 -0.182719 1 Na s 51 -0.128046 4 C pz + 69 0.108513 5 C pz 9 -0.099833 1 Na pz + + Vector 19 Occ=1.000000D+00 E=-2.624661D-01 Symmetry=a2 + MO Center= -2.9D-16, 1.1D-14, 7.1D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456697 2 O px 35 -0.456697 3 O px 25 0.356782 2 O px 39 -0.356782 3 O px 56 -0.040928 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414355D-01 Symmetry=b2 - MO Center= -2.0D-16, -2.3D-14, 9.0D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.414354D-01 Symmetry=b2 + MO Center= -1.1D-16, -3.2D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335969 2 O pz 37 0.335969 3 O pz 22 0.321462 2 O py 36 0.321462 3 O py - 26 0.259358 2 O py 40 0.259358 3 O py + 26 0.259357 2 O py 40 0.259357 3 O py 27 -0.228014 2 O pz 41 0.228014 3 O pz 54 0.148742 4 C py 64 -0.074497 5 C py - + Vector 21 Occ=1.000000D+00 E=-2.314866D-01 Symmetry=b1 - MO Center= -2.2D-16, -2.2D-15, 1.6D+00, r^2= 1.9D+00 + MO Center= -3.7D-16, -1.4D-16, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.549405 5 C px 67 0.469676 5 C px @@ -13398,27 +12753,27 @@ File balance: exchanges= 3 moved= 5 time= 0.0 25 -0.156341 2 O px 39 -0.156341 3 O px 7 -0.044194 1 Na px 59 -0.031882 4 C d 1 49 0.030920 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.084186D-03 Symmetry=a1 - MO Center= -1.7D-16, 7.6D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-4.084183D-03 Symmetry=a1 + MO Center= -8.9D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142619 1 Na s 2 -0.199540 1 Na s 66 -0.189225 5 C s 24 -0.130545 2 O s - 38 -0.130545 3 O s 9 -0.111276 1 Na pz - 6 -0.093893 1 Na s 23 0.067448 2 O pz - 37 0.067448 3 O pz 20 -0.059491 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857453D-02 Symmetry=b1 - MO Center= 2.1D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 + 38 -0.130545 3 O s 9 -0.111275 1 Na pz + 6 -0.093892 1 Na s 23 0.067448 2 O pz + 37 0.067448 3 O pz 20 -0.059490 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857459D-02 Symmetry=b1 + MO Center= 8.2D-15, -1.0D-18, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022840 1 Na px 49 -0.150035 4 C px - 53 -0.149611 4 C px 3 -0.058882 1 Na px + 11 1.022840 1 Na px 49 -0.150036 4 C px + 53 -0.149612 4 C px 3 -0.058882 1 Na px 67 0.052415 5 C px 7 -0.030276 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916806D-02 Symmetry=b2 - MO Center= -1.7D-16, -1.4D-14, -2.1D+00, r^2= 1.5D+01 + + Vector 24 Occ=0.000000D+00 E= 2.916807D-02 Symmetry=b2 + MO Center= -1.0D-30, 1.5D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086743 1 Na py 24 0.112575 2 O s @@ -13426,59 +12781,59 @@ File balance: exchanges= 3 moved= 5 time= 0.0 50 0.052874 4 C py 26 -0.050268 2 O py 40 -0.050268 3 O py 4 -0.048988 1 Na py 20 0.047988 2 O s 22 -0.047838 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.525660D-02 Symmetry=a1 - MO Center= -1.0D-15, 4.1D-15, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.525667D-02 Symmetry=a1 + MO Center= 7.2D-16, 1.7D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.224980 1 Na pz 10 0.455225 1 Na s - 6 -0.357016 1 Na s 66 -0.247218 5 C s + 6 -0.357015 1 Na s 66 -0.247219 5 C s 9 -0.231924 1 Na pz 24 -0.177962 2 O s - 38 -0.177962 3 O s 55 -0.113236 4 C pz - 52 -0.098167 4 C s 69 -0.093435 5 C pz - - Vector 26 Occ=0.000000D+00 E= 8.334903D-02 Symmetry=b1 - MO Center= -4.0D-16, 7.9D-16, 5.3D-01, r^2= 2.6D+00 + 38 -0.177962 3 O s 55 -0.113235 4 C pz + 52 -0.098166 4 C s 69 -0.093435 5 C pz + + Vector 26 Occ=0.000000D+00 E= 8.334905D-02 Symmetry=b1 + MO Center= 1.1D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.636673 4 C px 49 0.576191 4 C px + 53 0.636672 4 C px 49 0.576191 4 C px 67 -0.358180 5 C px 25 -0.342038 2 O px 39 -0.342038 3 O px 21 -0.298269 2 O px - 35 -0.298269 3 O px 11 0.248089 1 Na px + 35 -0.298269 3 O px 11 0.248090 1 Na px 63 -0.230564 5 C px 7 -0.152997 1 Na px - + Vector 27 Occ=0.000000D+00 E= 1.325932D-01 Symmetry=a1 - MO Center= 1.9D-15, 3.9D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= 7.9D-16, 4.2D-17, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980379 1 Na s 10 -1.705582 1 Na s - 9 -0.424848 1 Na pz 13 0.369839 1 Na pz - 66 0.126835 5 C s 76 -0.089684 6 H s - 78 -0.089684 7 H s 5 0.075977 1 Na pz + 6 1.980378 1 Na s 10 -1.705582 1 Na s + 9 -0.424849 1 Na pz 13 0.369840 1 Na pz + 66 0.126836 5 C s 76 -0.089685 6 H s + 78 -0.089685 7 H s 5 0.075977 1 Na pz 23 0.074650 2 O pz 37 0.074650 3 O pz - + Vector 28 Occ=0.000000D+00 E= 1.508219D-01 Symmetry=a1 - MO Center= -2.2D-16, 1.4D-16, 2.4D+00, r^2= 4.6D+00 + MO Center= 2.4D-16, -2.4D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.834263 5 C s 76 -1.413681 6 H s 78 -1.413681 7 H s 69 0.694288 5 C pz - 10 0.372027 1 Na s 13 0.252036 1 Na pz + 10 0.372028 1 Na s 13 0.252036 1 Na pz 65 0.245868 5 C pz 6 -0.221428 1 Na s 62 0.175022 5 C s 61 -0.121381 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678242D-01 Symmetry=b2 - MO Center= 9.9D-18, -1.4D-15, 9.4D-01, r^2= 9.5D+00 + + Vector 29 Occ=0.000000D+00 E= 1.678241D-01 Symmetry=b2 + MO Center= 2.8D-16, 9.3D-16, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.268013 6 H s 78 -1.268013 7 H s - 68 1.151707 5 C py 8 0.851178 1 Na py + 76 1.268014 6 H s 78 -1.268014 7 H s + 68 1.151708 5 C py 8 0.851177 1 Na py 12 -0.484865 1 Na py 64 0.333138 5 C py 54 -0.152093 4 C py 4 -0.134260 1 Na py 50 0.106767 4 C py 24 0.067758 2 O s - + Vector 30 Occ=0.000000D+00 E= 1.772333D-01 Symmetry=b1 - MO Center= -3.0D-15, 6.7D-16, -2.0D+00, r^2= 7.8D+00 + MO Center= 4.3D-16, -8.2D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.380729 1 Na px 11 -0.861789 1 Na px @@ -13486,66 +12841,66 @@ File balance: exchanges= 3 moved= 5 time= 0.0 39 -0.093338 3 O px 21 -0.090078 2 O px 35 -0.090078 3 O px 53 0.060384 4 C px 63 0.040624 5 C px 49 0.028084 4 C px - + Vector 31 Occ=0.000000D+00 E= 1.995489D-01 Symmetry=b2 - MO Center= -8.1D-17, -2.4D-16, -4.9D-01, r^2= 1.1D+01 + MO Center= 2.9D-30, 2.9D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.166199 1 Na py 76 -1.024377 6 H s - 78 1.024377 7 H s 68 -0.905455 5 C py - 12 -0.698641 1 Na py 64 -0.273513 5 C py + 8 1.166200 1 Na py 76 -1.024375 6 H s + 78 1.024375 7 H s 68 -0.905453 5 C py + 12 -0.698641 1 Na py 64 -0.273512 5 C py 4 -0.176216 1 Na py 54 0.167610 4 C py 24 0.162374 2 O s 38 -0.162374 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.328780D-01 Symmetry=a1 - MO Center= 7.3D-16, -6.6D-15, -1.0D+00, r^2= 8.1D+00 + MO Center= -2.4D-15, -6.0D-15, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.490639 1 Na pz 52 1.266023 4 C s - 66 -1.195870 5 C s 6 0.894058 1 Na s - 69 0.890589 5 C pz 55 0.855707 4 C pz - 13 -0.733469 1 Na pz 10 -0.505926 1 Na s - 24 -0.332884 2 O s 38 -0.332884 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.817110D-01 Symmetry=a1 - MO Center= -4.0D-16, -2.2D-17, 9.7D-01, r^2= 5.2D+00 + 9 1.490635 1 Na pz 52 1.266037 4 C s + 66 -1.195877 5 C s 6 0.894057 1 Na s + 69 0.890599 5 C pz 55 0.855713 4 C pz + 13 -0.733468 1 Na pz 10 -0.505925 1 Na s + 24 -0.332885 2 O s 38 -0.332885 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.817107D-01 Symmetry=a1 + MO Center= 2.5D-15, 7.6D-16, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.961132 4 C s 69 1.960476 5 C pz - 66 -1.547419 5 C s 55 1.167217 4 C pz - 9 -0.645469 1 Na pz 6 -0.380217 1 Na s + 52 2.961126 4 C s 69 1.960466 5 C pz + 66 -1.547406 5 C s 55 1.167204 4 C pz + 9 -0.645477 1 Na pz 6 -0.380222 1 Na s 76 -0.377840 6 H s 78 -0.377840 7 H s 27 -0.356015 2 O pz 41 -0.356015 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.720144D-01 Symmetry=a1 - MO Center= -4.6D-17, 6.0D-16, -4.7D-02, r^2= 3.7D+00 + + Vector 34 Occ=0.000000D+00 E= 3.720139D-01 Symmetry=a1 + MO Center= 5.6D-15, -4.1D-14, -4.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.952434 4 C pz 52 -1.412641 4 C s - 66 -1.044326 5 C s 24 1.036740 2 O s - 38 1.036740 3 O s 69 1.013930 5 C pz - 26 0.765423 2 O py 40 -0.765423 3 O py - 51 0.416430 4 C pz 10 0.303257 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.831866D-01 Symmetry=b2 - MO Center= -4.7D-17, -2.5D-15, 6.1D-01, r^2= 4.7D+00 + 55 1.952438 4 C pz 52 -1.412628 4 C s + 66 -1.044333 5 C s 24 1.036738 2 O s + 38 1.036738 3 O s 69 1.013939 5 C pz + 26 0.765422 2 O py 40 -0.765422 3 O py + 51 0.416434 4 C pz 10 0.303259 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.831864D-01 Symmetry=b2 + MO Center= -1.3D-16, 5.3D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.588243 4 C py 24 1.555182 2 O s - 38 -1.555182 3 O s 68 -0.995838 5 C py - 76 -0.782898 6 H s 78 0.782898 7 H s - 26 0.495326 2 O py 40 0.495326 3 O py + 38 -1.555182 3 O s 68 -0.995839 5 C py + 76 -0.782900 6 H s 78 0.782900 7 H s + 26 0.495325 2 O py 40 0.495325 3 O py 27 0.465988 2 O pz 41 -0.465988 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.134188D-01 Symmetry=a2 - MO Center= 3.2D-16, 8.3D-16, -2.0D+00, r^2= 2.8D+00 + MO Center= -2.2D-16, 2.6D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.996894 1 Na d -2 21 0.094839 2 O px 35 -0.094839 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.170810D-01 Symmetry=b1 - MO Center= 1.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= -1.1D-15, 1.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962098 1 Na d 1 53 -0.250063 4 C px @@ -13553,168 +12908,168 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 0.137957 3 O px 25 0.096999 2 O px 39 0.096999 3 O px 67 0.073653 5 C px 63 -0.034812 5 C px 31 -0.029223 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.201715D-01 Symmetry=a1 - MO Center= -7.1D-16, -6.4D-15, -1.6D+00, r^2= 4.1D+00 + + Vector 38 Occ=0.000000D+00 E= 4.201714D-01 Symmetry=a1 + MO Center= 6.2D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922487 1 Na d 2 55 0.738610 4 C pz - 69 0.691873 5 C pz 66 -0.546062 5 C s - 24 0.328882 2 O s 38 0.328882 3 O s - 51 0.254756 4 C pz 26 0.246398 2 O py - 40 -0.246398 3 O py 16 0.242993 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378441D-01 Symmetry=b2 - MO Center= -1.3D-16, -7.9D-15, -1.5D+00, r^2= 4.3D+00 + 18 0.922488 1 Na d 2 55 0.738602 4 C pz + 69 0.691869 5 C pz 66 -0.546059 5 C s + 24 0.328878 2 O s 38 0.328878 3 O s + 51 0.254754 4 C pz 26 0.246395 2 O py + 40 -0.246395 3 O py 16 0.242993 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378442D-01 Symmetry=b2 + MO Center= -1.9D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159176 1 Na d -1 54 -1.019952 4 C py + 15 1.159177 1 Na d -1 54 -1.019948 4 C py 8 0.411376 1 Na py 27 -0.406862 2 O pz - 41 0.406862 3 O pz 24 -0.264580 2 O s - 38 0.264580 3 O s 23 -0.245892 2 O pz - 37 0.245892 3 O pz 76 0.230446 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383392D-01 Symmetry=b1 - MO Center= 8.0D-17, 3.5D-17, 1.9D+00, r^2= 2.5D+00 + 41 0.406862 3 O pz 24 -0.264578 2 O s + 38 0.264578 3 O s 23 -0.245893 2 O pz + 37 0.245893 3 O pz 76 0.230446 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383393D-01 Symmetry=b1 + MO Center= -7.5D-15, -4.7D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015710 5 C px 63 0.981103 5 C px - 49 0.361531 4 C px 53 -0.243811 4 C px - 11 0.148634 1 Na px 17 -0.090501 1 Na d 1 + 67 -1.015709 5 C px 63 0.981102 5 C px + 49 0.361531 4 C px 53 -0.243812 4 C px + 11 0.148634 1 Na px 17 -0.090502 1 Na d 1 7 -0.062278 1 Na px 21 0.048843 2 O px 35 0.048843 3 O px 73 0.028204 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.622902D-01 Symmetry=a1 - MO Center= -1.5D-16, 3.3D-14, -1.0D+00, r^2= 4.6D+00 + + Vector 41 Occ=0.000000D+00 E= 5.622910D-01 Symmetry=a1 + MO Center= -6.7D-16, 3.2D-14, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.094245 1 Na d 0 9 0.961363 1 Na pz - 69 0.816184 5 C pz 6 0.732293 1 Na s - 55 0.573035 4 C pz 48 -0.407617 4 C s - 18 -0.363543 1 Na d 2 66 -0.299486 5 C s - 52 0.296783 4 C s 27 0.293747 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.863000D-01 Symmetry=a1 - MO Center= -6.1D-17, 6.0D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.094243 1 Na d 0 9 0.961364 1 Na pz + 69 0.816199 5 C pz 6 0.732296 1 Na s + 55 0.573039 4 C pz 48 -0.407620 4 C s + 18 -0.363542 1 Na d 2 66 -0.299489 5 C s + 52 0.296811 4 C s 27 0.293745 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.862999D-01 Symmetry=a1 + MO Center= -1.0D-14, 5.9D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.448364 5 C pz 52 1.075027 4 C s - 65 -0.821892 5 C pz 51 -0.596788 4 C pz - 55 0.590026 4 C pz 75 -0.303845 6 H s - 77 -0.303845 7 H s 16 -0.220066 1 Na d 0 - 66 -0.189145 5 C s 76 -0.147005 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.423258D-01 Symmetry=b2 - MO Center= -2.5D-16, 2.0D-14, 6.3D-01, r^2= 1.7D+00 + 69 1.448357 5 C pz 52 1.075022 4 C s + 65 -0.821890 5 C pz 51 -0.596789 4 C pz + 55 0.590023 4 C pz 75 -0.303843 6 H s + 77 -0.303843 7 H s 16 -0.220079 1 Na d 0 + 66 -0.189146 5 C s 76 -0.147004 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.423256D-01 Symmetry=b2 + MO Center= -1.4D-16, 2.2D-14, 6.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.188569 4 C py 50 -1.046406 4 C py - 24 0.430614 2 O s 38 -0.430614 3 O s - 68 0.261030 5 C py 22 -0.252093 2 O py - 36 -0.252093 3 O py 76 0.222311 6 H s - 78 -0.222311 7 H s 57 -0.132034 4 C d -1 - + 54 1.188575 4 C py 50 -1.046405 4 C py + 24 0.430618 2 O s 38 -0.430618 3 O s + 68 0.261029 5 C py 22 -0.252093 2 O py + 36 -0.252093 3 O py 76 0.222310 6 H s + 78 -0.222310 7 H s 57 -0.132034 4 C d -1 + Vector 44 Occ=0.000000D+00 E= 6.644931D-01 Symmetry=b1 - MO Center= -3.3D-16, -7.5D-16, 7.7D-01, r^2= 3.3D+00 + MO Center= -2.7D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.652673 4 C px 49 -0.916259 4 C px - 67 -0.903612 5 C px 63 0.380247 5 C px + 53 1.652672 4 C px 49 -0.916259 4 C px + 67 -0.903612 5 C px 63 0.380248 5 C px 17 0.373266 1 Na d 1 25 -0.205242 2 O px 39 -0.205242 3 O px 7 -0.169857 1 Na px 28 -0.050406 2 O d -2 42 0.050406 3 O d -2 - + Vector 45 Occ=0.000000D+00 E= 6.866337D-01 Symmetry=a1 - MO Center= 7.5D-17, -2.4D-14, 1.3D+00, r^2= 3.2D+00 + MO Center= 1.6D-14, -2.7D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.321113 4 C s 66 0.979970 5 C s - 48 -0.957730 4 C s 62 -0.922856 5 C s - 75 -0.425125 6 H s 77 -0.425125 7 H s - 65 0.316909 5 C pz 10 -0.273446 1 Na s - 16 -0.261600 1 Na d 0 13 -0.252725 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.310692D-01 Symmetry=b2 - MO Center= 5.7D-17, 1.8D-14, 2.0D+00, r^2= 3.1D+00 + 52 1.321118 4 C s 66 0.979969 5 C s + 48 -0.957730 4 C s 62 -0.922857 5 C s + 75 -0.425124 6 H s 77 -0.425124 7 H s + 65 0.316908 5 C pz 10 -0.273446 1 Na s + 16 -0.261602 1 Na d 0 13 -0.252724 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.310693D-01 Symmetry=b2 + MO Center= 1.4D-18, 4.0D-15, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.605587 5 C py 54 -2.569818 4 C py - 76 1.980965 6 H s 78 -1.980965 7 H s - 64 -1.151059 5 C py 24 -1.136437 2 O s - 38 1.136437 3 O s 27 -0.404648 2 O pz - 41 0.404648 3 O pz 26 -0.336057 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.951450D-01 Symmetry=a1 - MO Center= 7.6D-17, 1.1D-13, 5.9D-01, r^2= 4.3D+00 + 68 3.605588 5 C py 54 -2.569819 4 C py + 76 1.980964 6 H s 78 -1.980964 7 H s + 64 -1.151059 5 C py 24 -1.136438 2 O s + 38 1.136438 3 O s 27 -0.404649 2 O pz + 41 0.404649 3 O pz 26 -0.336058 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.951448D-01 Symmetry=a1 + MO Center= -6.0D-16, 9.8D-14, 5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.609302 4 C s 55 -2.132124 4 C pz - 48 -1.187174 4 C s 9 -1.181178 1 Na pz - 24 -1.108633 2 O s 38 -1.108633 3 O s - 6 -0.958373 1 Na s 16 -0.775199 1 Na d 0 - 66 0.756855 5 C s 76 -0.622399 6 H s - + 52 3.609311 4 C s 55 -2.132134 4 C pz + 48 -1.187174 4 C s 9 -1.181182 1 Na pz + 24 -1.108637 2 O s 38 -1.108637 3 O s + 6 -0.958377 1 Na s 16 -0.775202 1 Na d 0 + 66 0.756848 5 C s 76 -0.622394 6 H s + Vector 48 Occ=0.000000D+00 E= 9.359855D-01 Symmetry=a1 - MO Center= 1.6D-17, -3.4D-14, 1.5D+00, r^2= 4.7D+00 + MO Center= -2.4D-15, -6.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.062599 4 C pz 69 1.408420 5 C pz - 76 -1.142197 6 H s 78 -1.142197 7 H s - 62 -1.133991 5 C s 9 0.952580 1 Na pz - 6 0.825675 1 Na s 16 0.658052 1 Na d 0 - 24 0.651718 2 O s 38 0.651718 3 O s - + 55 3.062593 4 C pz 69 1.408421 5 C pz + 76 -1.142200 6 H s 78 -1.142200 7 H s + 62 -1.133991 5 C s 9 0.952575 1 Na pz + 6 0.825671 1 Na s 16 0.658049 1 Na d 0 + 24 0.651716 2 O s 38 0.651716 3 O s + Vector 49 Occ=0.000000D+00 E= 9.390796D-01 Symmetry=b2 - MO Center= 1.2D-15, -2.3D-13, 7.4D-01, r^2= 5.0D+00 + MO Center= 1.7D-15, 3.0D-13, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.792194 4 C py 26 0.913735 2 O py - 40 0.913735 3 O py 24 0.813799 2 O s - 38 -0.813799 3 O s 68 -0.698994 5 C py - 75 -0.542262 6 H s 77 0.542262 7 H s + 54 1.792190 4 C py 26 0.913736 2 O py + 40 0.913736 3 O py 24 0.813798 2 O s + 38 -0.813798 3 O s 68 -0.698989 5 C py + 75 -0.542261 6 H s 77 0.542261 7 H s 27 0.500862 2 O pz 41 -0.500862 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567370D-01 Symmetry=a1 - MO Center= 8.2D-17, 1.8D-13, 6.3D-02, r^2= 4.3D+00 + + Vector 50 Occ=0.000000D+00 E= 9.567369D-01 Symmetry=a1 + MO Center= -1.2D-16, 2.8D-13, 6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.465408 4 C s 66 -2.138862 5 C s + 52 2.465402 4 C s 66 -2.138857 5 C s 26 -1.040876 2 O py 40 1.040876 3 O py - 55 0.745083 4 C pz 62 0.650350 5 C s - 69 0.597777 5 C pz 22 0.576775 2 O py + 55 0.745086 4 C pz 62 0.650346 5 C s + 69 0.597775 5 C pz 22 0.576775 2 O py 36 -0.576775 3 O py 24 -0.443991 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.837025D-01 Symmetry=a2 - MO Center= -1.4D-15, -1.3D-14, -1.4D-02, r^2= 2.7D+00 + + Vector 51 Occ=0.000000D+00 E= 9.837028D-01 Symmetry=a2 + MO Center= -1.7D-15, -3.4D-16, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.803664 2 O px 39 -0.803664 3 O px 21 -0.676788 2 O px 35 0.676788 3 O px 14 0.216118 1 Na d -2 70 -0.051221 5 C d -2 28 -0.031574 2 O d -2 42 -0.031574 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.080936D+00 Symmetry=b2 - MO Center= 1.9D-16, -1.9D-14, 8.9D-01, r^2= 3.7D+00 + + Vector 52 Occ=0.000000D+00 E= 1.080935D+00 Symmetry=b2 + MO Center= -1.7D-16, 2.9D-14, 8.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345281 4 C py 68 -1.709651 5 C py - 24 0.898754 2 O s 38 -0.898754 3 O s - 75 -0.608870 6 H s 77 0.608870 7 H s + 54 2.345281 4 C py 68 -1.709652 5 C py + 24 0.898753 2 O s 38 -0.898753 3 O s + 75 -0.608871 6 H s 77 0.608871 7 H s 26 -0.477959 2 O py 40 -0.477959 3 O py - 22 0.408508 2 O py 36 0.408508 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093075D+00 Symmetry=a1 - MO Center= -1.3D-16, -2.0D-14, 1.2D+00, r^2= 3.9D+00 + 22 0.408507 2 O py 36 0.408507 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093074D+00 Symmetry=a1 + MO Center= 4.2D-17, -6.2D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.487847 5 C s 55 -4.919748 4 C pz - 52 -3.278252 4 C s 69 -1.963152 5 C pz - 62 -1.465135 5 C s 48 1.050815 4 C s + 66 6.487849 5 C s 55 -4.919747 4 C pz + 52 -3.278251 4 C s 69 -1.963152 5 C pz + 62 -1.465137 5 C s 48 1.050815 4 C s 9 -0.853154 1 Na pz 6 -0.785181 1 Na s 26 -0.703836 2 O py 40 0.703836 3 O py - + Vector 54 Occ=0.000000D+00 E= 1.109623D+00 Symmetry=b1 - MO Center= 4.6D-17, 1.4D-14, -2.5D-02, r^2= 3.1D+00 + MO Center= -5.7D-15, 1.1D-15, -2.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.059818 2 O px 39 1.059818 3 O px @@ -13722,49 +13077,49 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 -0.662200 3 O px 17 0.263071 1 Na d 1 7 -0.200332 1 Na px 67 0.146454 5 C px 49 0.111430 4 C px 73 -0.064662 5 C d 1 - + Vector 55 Occ=0.000000D+00 E= 1.178511D+00 Symmetry=a1 - MO Center= 1.7D-17, -2.2D-14, 1.8D-01, r^2= 3.5D+00 + MO Center= 6.7D-16, -3.4D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.849476 4 C s 27 -1.250617 2 O pz - 41 -1.250617 3 O pz 6 -0.890527 1 Na s - 9 -0.851617 1 Na pz 24 -0.697180 2 O s + 52 1.849472 4 C s 27 -1.250617 2 O pz + 41 -1.250617 3 O pz 6 -0.890526 1 Na s + 9 -0.851615 1 Na pz 24 -0.697180 2 O s 38 -0.697180 3 O s 23 0.603769 2 O pz - 37 0.603769 3 O pz 55 -0.523074 4 C pz - + 37 0.603769 3 O pz 55 -0.523070 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.326625D+00 Symmetry=b2 - MO Center= -7.7D-17, 1.8D-14, -1.2D-01, r^2= 3.8D+00 + MO Center= -4.7D-17, -4.1D-15, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.421358 2 O pz 41 -1.421358 3 O pz - 54 1.172368 4 C py 8 -0.705225 1 Na py + 27 1.421359 2 O pz 41 -1.421359 3 O pz + 54 1.172371 4 C py 8 -0.705225 1 Na py 15 -0.672794 1 Na d -1 23 -0.650827 2 O pz - 37 0.650827 3 O pz 68 0.583525 5 C py - 24 0.438752 2 O s 38 -0.438752 3 O s - + 37 0.650827 3 O pz 68 0.583523 5 C py + 24 0.438754 2 O s 38 -0.438754 3 O s + Vector 57 Occ=0.000000D+00 E= 1.374663D+00 Symmetry=b1 - MO Center= 2.7D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 + MO Center= 3.4D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.604999 4 C d 1 73 -0.536464 5 C d 1 + 59 0.605000 4 C d 1 73 -0.536464 5 C d 1 53 0.291376 4 C px 28 0.226541 2 O d -2 42 -0.226541 3 O d -2 25 -0.125655 2 O px 39 -0.125655 3 O px 17 0.119539 1 Na d 1 63 0.116845 5 C px 49 -0.098641 4 C px - + Vector 58 Occ=0.000000D+00 E= 1.441435D+00 Symmetry=a2 - MO Center= 8.1D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + MO Center= -6.6D-17, -1.1D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.594940 4 C d -2 28 -0.284307 2 O d -2 42 -0.284307 3 O d -2 70 0.282638 5 C d -2 31 0.256574 2 O d 1 45 -0.256574 3 O d 1 25 0.141052 2 O px 39 -0.141052 3 O px - 14 0.085462 1 Na d -2 21 0.048258 2 O px - + 14 0.085462 1 Na d -2 21 0.048259 2 O px + Vector 59 Occ=0.000000D+00 E= 1.652900D+00 Symmetry=a2 - MO Center= 6.9D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 + MO Center= 3.8D-16, 6.6D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.952812 5 C d -2 28 0.141858 2 O d -2 @@ -13772,39 +13127,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 31 -0.103797 2 O d 1 45 0.103797 3 O d 1 21 -0.058454 2 O px 35 0.058454 3 O px 25 0.039449 2 O px 39 -0.039449 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728794D+00 Symmetry=a1 - MO Center= 1.3D-16, -3.1D-14, -1.4D-01, r^2= 2.9D+00 + + Vector 60 Occ=0.000000D+00 E= 1.728793D+00 Symmetry=a1 + MO Center= 1.3D-16, -2.5D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.402416 2 O s 38 2.402416 3 O s - 55 1.610457 4 C pz 20 -1.087154 2 O s - 34 -1.087154 3 O s 26 0.885784 2 O py - 40 -0.885784 3 O py 9 -0.876543 1 Na pz - 6 -0.827282 1 Na s 52 -0.777267 4 C s - + 24 2.402419 2 O s 38 2.402419 3 O s + 55 1.610452 4 C pz 20 -1.087156 2 O s + 34 -1.087156 3 O s 26 0.885785 2 O py + 40 -0.885785 3 O py 9 -0.876545 1 Na pz + 6 -0.827284 1 Na s 52 -0.777275 4 C s + Vector 61 Occ=0.000000D+00 E= 1.771052D+00 Symmetry=a1 - MO Center= 1.5D-17, 8.9D-14, 6.2D-01, r^2= 2.0D+00 + MO Center= -4.9D-17, 7.3D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.628765 4 C s 66 -1.158766 5 C s - 24 -1.062470 2 O s 38 -1.062470 3 O s - 55 0.782447 4 C pz 48 -0.598355 4 C s - 20 0.521999 2 O s 34 0.521999 3 O s - 27 -0.416499 2 O pz 41 -0.416499 3 O pz - + 52 2.628759 4 C s 66 -1.158771 5 C s + 24 -1.062457 2 O s 38 -1.062457 3 O s + 55 0.782457 4 C pz 48 -0.598356 4 C s + 20 0.521994 2 O s 34 0.521994 3 O s + 27 -0.416500 2 O pz 41 -0.416500 3 O pz + Vector 62 Occ=0.000000D+00 E= 1.833655D+00 Symmetry=b2 - MO Center= -2.2D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 3.7D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558303 2 O d 0 44 -0.558303 3 O d 0 - 57 -0.478377 4 C d -1 68 0.476989 5 C py - 24 0.372059 2 O s 38 -0.372059 3 O s - 22 0.274581 2 O py 36 0.274581 3 O py - 15 0.265966 1 Na d -1 8 0.231184 1 Na py - + 30 0.558302 2 O d 0 44 -0.558302 3 O d 0 + 57 -0.478378 4 C d -1 68 0.476997 5 C py + 24 0.372044 2 O s 38 -0.372044 3 O s + 22 0.274582 2 O py 36 0.274582 3 O py + 15 0.265965 1 Na d -1 8 0.231183 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.857130D+00 Symmetry=a2 - MO Center= 8.9D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 + MO Center= 9.0D-16, 1.8D-11, -4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.546310 2 O d 1 45 -0.546310 3 O d 1 @@ -13812,9 +13167,9 @@ File balance: exchanges= 3 moved= 5 time= 0.0 14 0.113731 1 Na d -2 25 0.080163 2 O px 39 -0.080163 3 O px 21 -0.052790 2 O px 35 0.052790 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859420D+00 Symmetry=b1 - MO Center= -2.4D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 + + Vector 64 Occ=0.000000D+00 E= 1.859421D+00 Symmetry=b1 + MO Center= -4.3D-17, -1.8D-11, 2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.595362 2 O d 1 45 0.595362 3 O d 1 @@ -13822,49 +13177,49 @@ File balance: exchanges= 3 moved= 5 time= 0.0 42 -0.239122 3 O d -2 17 0.191745 1 Na d 1 67 0.144180 5 C px 59 0.142512 4 C d 1 53 -0.129104 4 C px 7 -0.126287 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897464D+00 Symmetry=b2 - MO Center= -7.6D-16, 4.6D-14, 8.3D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.897463D+00 Symmetry=b2 + MO Center= -7.6D-16, 6.6D-14, 8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.384003 4 C py 24 3.187761 2 O s - 38 -3.187761 3 O s 68 -1.547170 5 C py + 54 3.384002 4 C py 24 3.187762 2 O s + 38 -3.187762 3 O s 68 -1.547168 5 C py 20 -1.135650 2 O s 34 1.135650 3 O s - 26 0.745159 2 O py 40 0.745159 3 O py - 76 -0.532102 6 H s 78 0.532102 7 H s - + 26 0.745158 2 O py 40 0.745158 3 O py + 76 -0.532101 6 H s 78 0.532101 7 H s + Vector 66 Occ=0.000000D+00 E= 1.946465D+00 Symmetry=a1 - MO Center= 1.5D-16, -6.4D-14, 4.6D-01, r^2= 2.5D+00 + MO Center= 1.4D-16, -8.3D-14, 4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.344107 4 C pz 52 -1.816343 4 C s - 66 -1.083016 5 C s 24 1.064356 2 O s - 38 1.064356 3 O s 9 0.771943 1 Na pz - 6 0.714485 1 Na s 26 0.529227 2 O py - 40 -0.529227 3 O py 60 0.499621 4 C d 2 - + 55 2.344110 4 C pz 52 -1.816346 4 C s + 66 -1.083017 5 C s 24 1.064360 2 O s + 38 1.064360 3 O s 9 0.771942 1 Na pz + 6 0.714484 1 Na s 26 0.529228 2 O py + 40 -0.529228 3 O py 60 0.499621 4 C d 2 + Vector 67 Occ=0.000000D+00 E= 1.996772D+00 Symmetry=b2 - MO Center= 2.5D-17, 1.8D-14, 3.4D-01, r^2= 2.3D+00 + MO Center= -1.9D-17, 3.8D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.322979 4 C py 24 1.468567 2 O s - 38 -1.468567 3 O s 68 -0.930495 5 C py + 54 2.322981 4 C py 24 1.468569 2 O s + 38 -1.468569 3 O s 68 -0.930496 5 C py 27 0.614316 2 O pz 41 -0.614316 3 O pz - 32 0.461384 2 O d 2 46 -0.461384 3 O d 2 - 71 0.422153 5 C d -1 57 -0.411752 4 C d -1 - + 32 0.461383 2 O d 2 46 -0.461383 3 O d 2 + 71 0.422155 5 C d -1 57 -0.411753 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.038193D+00 Symmetry=a1 - MO Center= 9.9D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 + MO Center= 8.6D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.514818 5 C s 55 -0.767583 4 C pz - 74 -0.738460 5 C d 2 24 -0.518784 2 O s - 38 -0.518784 3 O s 62 -0.453074 5 C s - 69 -0.444760 5 C pz 75 -0.417190 6 H s - 77 -0.417190 7 H s 30 -0.331134 2 O d 0 - + 66 1.514817 5 C s 55 -0.767581 4 C pz + 74 -0.738461 5 C d 2 24 -0.518783 2 O s + 38 -0.518783 3 O s 62 -0.453075 5 C s + 69 -0.444760 5 C pz 75 -0.417191 6 H s + 77 -0.417191 7 H s 30 -0.331135 2 O d 0 + Vector 69 Occ=0.000000D+00 E= 2.072915D+00 Symmetry=b1 - MO Center= 1.6D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + MO Center= 3.8D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673817 5 C d 1 53 -0.593849 4 C px @@ -13872,294 +13227,294 @@ File balance: exchanges= 3 moved= 5 time= 0.0 28 0.395505 2 O d -2 42 -0.395505 3 O d -2 25 0.315481 2 O px 39 0.315481 3 O px 67 0.273378 5 C px 49 -0.240581 4 C px - + Vector 70 Occ=0.000000D+00 E= 2.117020D+00 Symmetry=b2 - MO Center= -3.8D-17, 1.1D-14, 1.4D+00, r^2= 2.4D+00 + MO Center= -3.8D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.129117 4 C py 24 1.584841 2 O s - 38 -1.584841 3 O s 68 -1.345509 5 C py - 71 -0.757901 5 C d -1 75 -0.642212 6 H s - 77 0.642212 7 H s 20 -0.506923 2 O s - 34 0.506923 3 O s 27 0.480174 2 O pz - + 54 2.129119 4 C py 24 1.584841 2 O s + 38 -1.584841 3 O s 68 -1.345510 5 C py + 71 -0.757900 5 C d -1 75 -0.642211 6 H s + 77 0.642211 7 H s 20 -0.506922 2 O s + 34 0.506922 3 O s 27 0.480175 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.190280D+00 Symmetry=a1 - MO Center= 6.0D-17, -4.7D-14, 1.3D+00, r^2= 2.0D+00 + MO Center= 6.8D-17, -5.4D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.274558 4 C pz 69 0.771778 5 C pz - 66 -0.727418 5 C s 72 -0.584421 5 C d 0 - 74 -0.580719 5 C d 2 24 0.556950 2 O s - 38 0.556950 3 O s 60 0.508636 4 C d 2 - 48 0.358633 4 C s 51 0.342476 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.456626D+00 Symmetry=a1 - MO Center= 3.2D-16, -2.5D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.274559 4 C pz 69 0.771779 5 C pz + 66 -0.727420 5 C s 72 -0.584421 5 C d 0 + 74 -0.580718 5 C d 2 24 0.556952 2 O s + 38 0.556952 3 O s 60 0.508636 4 C d 2 + 48 0.358632 4 C s 51 0.342477 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.456625D+00 Symmetry=a1 + MO Center= 3.1D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.053923 5 C s 52 -2.525591 4 C s - 55 -2.239819 4 C pz 69 -1.464725 5 C pz + 66 3.053924 5 C s 52 -2.525595 4 C s + 55 -2.239818 4 C pz 69 -1.464726 5 C pz 72 0.852232 5 C d 0 60 0.629242 4 C d 2 - 58 -0.524424 4 C d 0 48 0.438313 4 C s - 51 -0.393097 4 C pz 65 -0.358838 5 C pz - + 58 -0.524424 4 C d 0 48 0.438312 4 C s + 51 -0.393096 4 C pz 65 -0.358838 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.497940D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 + MO Center= -1.8D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.894063 4 C d 1 28 -0.594339 2 O d -2 + 59 0.894062 4 C d 1 28 -0.594339 2 O d -2 42 0.594339 3 O d -2 73 0.427555 5 C d 1 25 -0.292240 2 O px 39 -0.292240 3 O px 53 0.225306 4 C px 49 0.190989 4 C px 17 -0.069778 1 Na d 1 7 0.060465 1 Na px - + Vector 74 Occ=0.000000D+00 E= 2.665840D+00 Symmetry=a2 - MO Center= 7.8D-17, -2.0D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 5.3D-17, -3.6D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.037070 4 C d -2 28 0.547419 2 O d -2 42 0.547419 3 O d -2 31 -0.422772 2 O d 1 45 0.422772 3 O d 1 25 0.252099 2 O px 39 -0.252099 3 O px 70 -0.108734 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.812020D+00 Symmetry=b2 - MO Center= -2.7D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.6D-17, 1.4D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.314114 2 O s 38 -2.314114 3 O s - 54 2.139013 4 C py 27 0.920860 2 O pz - 41 -0.920860 3 O pz 50 0.877537 4 C py - 20 -0.841050 2 O s 34 0.841050 3 O s - 26 0.828054 2 O py 40 0.828054 3 O py - + 24 2.314105 2 O s 38 -2.314105 3 O s + 54 2.139006 4 C py 27 0.920858 2 O pz + 41 -0.920858 3 O pz 50 0.877533 4 C py + 20 -0.841048 2 O s 34 0.841048 3 O s + 26 0.828050 2 O py 40 0.828050 3 O py + Vector 76 Occ=0.000000D+00 E= 2.940837D+00 Symmetry=a1 - MO Center= -3.9D-18, -4.5D-13, 1.7D-01, r^2= 2.2D+00 + MO Center= -6.4D-19, -5.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.610128 4 C s 24 2.499883 2 O s - 38 2.499883 3 O s 55 1.726246 4 C pz - 26 1.441676 2 O py 40 -1.441676 3 O py - 48 -1.380034 4 C s 32 -0.720180 2 O d 2 - 46 -0.720180 3 O d 2 20 -0.714204 2 O s - + 52 -2.610126 4 C s 24 2.499881 2 O s + 38 2.499881 3 O s 55 1.726246 4 C pz + 26 1.441675 2 O py 40 -1.441675 3 O py + 48 -1.380033 4 C s 32 -0.720179 2 O d 2 + 46 -0.720179 3 O d 2 20 -0.714204 2 O s + Vector 77 Occ=0.000000D+00 E= 3.006641D+00 Symmetry=b2 - MO Center= 5.8D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 + MO Center= 7.9D-17, 3.4D-13, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.861846 2 O s 38 -1.861846 3 O s - 54 1.499407 4 C py 57 -1.168719 4 C d -1 - 50 1.116184 4 C py 26 0.906961 2 O py - 40 0.906961 3 O py 32 -0.610313 2 O d 2 - 46 0.610313 3 O d 2 68 -0.575206 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115805D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.1D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.861854 2 O s 38 -1.861854 3 O s + 54 1.499415 4 C py 57 -1.168717 4 C d -1 + 50 1.116187 4 C py 26 0.906964 2 O py + 40 0.906964 3 O py 32 -0.610314 2 O d 2 + 46 0.610314 3 O d 2 68 -0.575208 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115804D+00 Symmetry=a1 + MO Center= -3.0D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.056909 4 C s 58 -1.003950 4 C d 0 - 60 -0.912115 4 C d 2 24 -0.764243 2 O s - 38 -0.764243 3 O s 29 -0.740761 2 O d -1 - 43 0.740761 3 O d -1 27 -0.623687 2 O pz - 41 -0.623687 3 O pz 48 0.590570 4 C s - - + 52 1.056913 4 C s 58 -1.003949 4 C d 0 + 60 -0.912115 4 C d 2 24 -0.764247 2 O s + 38 -0.764247 3 O s 29 -0.740762 2 O d -1 + 43 0.740762 3 O d -1 27 -0.623687 2 O pz + 41 -0.623687 3 O pz 48 0.590572 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844452D+01 Symmetry=a1 - MO Center= -1.4D-23, 9.5D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -3.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909195D+01 Symmetry=b2 - MO Center= -2.2D-17, 7.4D-11, -4.5D-03, r^2= 1.3D+00 + MO Center= -1.9D-17, -1.0D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909188D+01 Symmetry=a1 - MO Center= -8.3D-21, -7.4D-11, -4.5D-03, r^2= 1.3D+00 + MO Center= 1.4D-28, 1.0D-10, -4.5D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027654D+01 Symmetry=a1 - MO Center= 1.8D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.6D-20, 3.1D-18, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995121 4 C s 48 0.036734 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018159D+01 Symmetry=a1 - MO Center= 9.1D-21, -3.8D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 5.7D-21, 5.5D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995203 5 C s 62 0.033901 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182028D+00 Symmetry=a1 - MO Center= 4.2D-18, 2.4D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 6.6D-18, -2.4D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026775 1 Na s 1 -0.246126 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.114764D+00 Symmetry=a1 - MO Center= 5.1D-14, -1.1D-15, -2.0D+00, r^2= 3.3D-01 + MO Center= -1.0D-15, 8.1D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984230 1 Na pz 24 0.039961 2 O s - 38 0.039961 3 O s 20 0.034911 2 O s + 5 0.984230 1 Na pz 24 0.039960 2 O s + 38 0.039960 3 O s 20 0.034911 2 O s 34 0.034911 3 O s 48 0.028303 4 C s - + Vector 8 Occ=1.000000D+00 E=-1.114752D+00 Symmetry=b1 - MO Center= -5.1D-14, -1.2D-17, -2.0D+00, r^2= 2.4D-01 + MO Center= 1.0D-15, -4.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996047 1 Na px - + Vector 9 Occ=1.000000D+00 E=-1.113830D+00 Symmetry=b2 - MO Center= 3.4D-17, 1.1D-15, -2.0D+00, r^2= 2.4D-01 + MO Center= -6.0D-17, -6.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995047 1 Na py - + Vector 10 Occ=1.000000D+00 E=-1.020543D+00 Symmetry=a1 - MO Center= 1.4D-17, 1.3D-14, 1.5D-01, r^2= 1.2D+00 + MO Center= -5.8D-18, 1.6D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278590 2 O s 34 0.278590 3 O s 24 0.272646 2 O s 38 0.272646 3 O s 48 0.259117 4 C s 5 -0.150252 1 Na pz 47 -0.134520 4 C s 19 -0.129197 2 O s - 33 -0.129197 3 O s 22 0.099448 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283378D-01 Symmetry=b2 - MO Center= 4.8D-17, -1.4D-14, 1.5D-01, r^2= 1.4D+00 + 33 -0.129197 3 O s 22 0.099449 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283380D-01 Symmetry=b2 + MO Center= 2.5D-16, -1.7D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.335725 2 O s 38 -0.335725 3 O s 20 0.329887 2 O s 34 -0.329887 3 O s 50 -0.258689 4 C py 19 -0.151435 2 O s - 33 0.151435 3 O s 22 0.076556 2 O py - 36 0.076556 3 O py 23 0.051747 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.836980D-01 Symmetry=a1 - MO Center= 1.2D-16, 6.4D-16, 1.7D+00, r^2= 1.4D+00 + 33 0.151435 3 O s 22 0.076557 2 O py + 36 0.076557 3 O py 23 0.051748 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.836982D-01 Symmetry=a1 + MO Center= 1.7D-16, 6.7D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356274 5 C s 66 0.309451 5 C s - 51 0.229651 4 C pz 61 -0.182403 5 C s - 48 0.141393 4 C s 75 0.126104 6 H s - 77 0.126104 7 H s 24 -0.119426 2 O s + 51 0.229652 4 C pz 61 -0.182403 5 C s + 48 0.141393 4 C s 75 0.126103 6 H s + 77 0.126103 7 H s 24 -0.119426 2 O s 38 -0.119426 3 O s 52 0.105720 4 C s - + Vector 13 Occ=1.000000D+00 E=-5.038795D-01 Symmetry=a1 - MO Center= -3.7D-17, -1.3D-15, 1.2D+00, r^2= 2.8D+00 + MO Center= -1.6D-16, 2.4D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.295038 5 C pz 48 0.269660 4 C s - 52 0.227081 4 C s 24 -0.223037 2 O s + 52 0.227080 4 C s 24 -0.223037 2 O s 38 -0.223037 3 O s 75 -0.144224 6 H s 77 -0.144224 7 H s 20 -0.143243 2 O s 34 -0.143243 3 O s 22 0.141211 2 O py - - Vector 14 Occ=1.000000D+00 E=-4.378342D-01 Symmetry=b2 - MO Center= 4.1D-16, -3.5D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378341D-01 Symmetry=b2 + MO Center= -1.3D-15, -2.9D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.349894 5 C py 50 0.230942 4 C py + 64 0.349894 5 C py 50 0.230943 4 C py 75 -0.180528 6 H s 77 0.180528 7 H s 23 -0.176036 2 O pz 37 0.176036 3 O pz 24 0.174849 2 O s 38 -0.174849 3 O s - 68 0.148693 5 C py 22 -0.133884 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.313159D-01 Symmetry=a1 - MO Center= -1.1D-15, 3.2D-14, 5.7D-01, r^2= 2.4D+00 + 68 0.148693 5 C py 22 -0.133885 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.313160D-01 Symmetry=a1 + MO Center= -7.2D-16, 3.3D-14, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348361 4 C pz 22 -0.299490 2 O py - 36 0.299490 3 O py 65 -0.234658 5 C pz + 51 0.348361 4 C pz 22 -0.299491 2 O py + 36 0.299491 3 O py 65 -0.234658 5 C pz 24 0.201589 2 O s 38 0.201589 3 O s 26 -0.175345 2 O py 40 0.175345 3 O py 69 -0.127089 5 C pz 20 0.109645 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.916458D-01 Symmetry=b1 - MO Center= 1.1D-15, 8.4D-15, 3.1D-01, r^2= 1.6D+00 + + Vector 16 Occ=1.000000D+00 E=-3.916457D-01 Symmetry=b1 + MO Center= 3.9D-16, -5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382984 4 C px 21 0.309932 2 O px - 35 0.309932 3 O px 53 0.207151 4 C px + 49 0.382984 4 C px 21 0.309931 2 O px + 35 0.309931 3 O px 53 0.207151 4 C px 25 0.194257 2 O px 39 0.194257 3 O px 63 0.090481 5 C px 67 0.050442 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.837140D-01 Symmetry=b2 - MO Center= -4.4D-16, 5.8D-15, 9.4D-01, r^2= 3.2D+00 + + Vector 17 Occ=1.000000D+00 E=-3.837142D-01 Symmetry=b2 + MO Center= 5.2D-16, -4.3D-15, 9.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286133 4 C py 64 -0.279919 5 C py + 50 0.286132 4 C py 64 -0.279920 5 C py 22 -0.246849 2 O py 36 -0.246849 3 O py 23 -0.182499 2 O pz 37 0.182499 3 O pz 75 0.171618 6 H s 76 0.172043 6 H s 77 -0.171618 7 H s 78 -0.172043 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.599544D-01 Symmetry=a1 - MO Center= -3.2D-16, 2.1D-14, 2.1D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.599543D-01 Symmetry=a1 + MO Center= -1.8D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.403491 2 O pz 37 0.403491 3 O pz 27 0.281587 2 O pz 41 0.281587 3 O pz - 65 0.234216 5 C pz 66 -0.221060 5 C s - 6 -0.187787 1 Na s 51 -0.145335 4 C pz - 9 -0.102732 1 Na pz 69 0.100103 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466298D-01 Symmetry=a2 - MO Center= 7.2D-17, -7.5D-15, 7.5D-03, r^2= 1.8D+00 + 65 0.234216 5 C pz 66 -0.221059 5 C s + 6 -0.187787 1 Na s 51 -0.145334 4 C pz + 9 -0.102731 1 Na pz 69 0.100102 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466296D-01 Symmetry=a2 + MO Center= -2.0D-15, 8.4D-15, 7.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451715 2 O px 35 -0.451715 3 O px + 21 0.451714 2 O px 35 -0.451714 3 O px 25 0.361830 2 O px 39 -0.361830 3 O px 56 -0.042328 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392004D-01 Symmetry=b2 - MO Center= -3.2D-16, -2.4D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392003D-01 Symmetry=b2 + MO Center= 2.3D-15, -2.9D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335042 2 O pz 37 0.335042 3 O pz 22 0.320988 2 O py 36 0.320988 3 O py 26 0.259674 2 O py 40 0.259674 3 O py 27 -0.228107 2 O pz 41 0.228107 3 O pz - 54 0.148603 4 C py 8 -0.072851 1 Na py - - Vector 21 Occ=0.000000D+00 E=-9.013354D-02 Symmetry=b1 - MO Center= -1.6D-16, -2.3D-15, 1.5D+00, r^2= 2.1D+00 + 54 0.148603 4 C py 8 -0.072852 1 Na py + + Vector 21 Occ=0.000000D+00 E=-9.013355D-02 Symmetry=b1 + MO Center= -1.8D-16, -3.9D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.490307 5 C px 63 0.451982 5 C px 21 -0.215907 2 O px 35 -0.215907 3 O px 25 -0.184936 2 O px 39 -0.184936 3 O px - 49 0.160786 4 C px 53 0.097496 4 C px + 49 0.160786 4 C px 53 0.097495 4 C px 7 -0.080143 1 Na px 59 -0.034942 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.751584D-03 Symmetry=a1 - MO Center= 8.6D-15, -2.6D-15, -2.3D+00, r^2= 9.0D+00 + + Vector 22 Occ=0.000000D+00 E=-3.751603D-03 Symmetry=a1 + MO Center= -1.4D-15, 5.1D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.142506 1 Na s 2 -0.199217 1 Na s - 66 -0.178339 5 C s 24 -0.129358 2 O s - 38 -0.129358 3 O s 9 -0.112633 1 Na pz + 66 -0.178339 5 C s 24 -0.129359 2 O s + 38 -0.129359 3 O s 9 -0.112633 1 Na pz 6 -0.095288 1 Na s 23 0.069916 2 O pz 37 0.069916 3 O pz 20 -0.058309 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891508D-02 Symmetry=b1 - MO Center= -9.3D-15, 5.9D-16, -2.0D+00, r^2= 1.4D+01 + + Vector 23 Occ=0.000000D+00 E= 2.891510D-02 Symmetry=b1 + MO Center= -7.8D-16, 6.0D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031858 1 Na px 49 -0.128196 4 C px - 53 -0.125048 4 C px 67 0.058014 5 C px + 11 1.031858 1 Na px 49 -0.128197 4 C px + 53 -0.125048 4 C px 67 0.058015 5 C px 3 -0.057484 1 Na px 7 -0.039390 1 Na px 63 0.025688 5 C px - + Vector 24 Occ=0.000000D+00 E= 2.923080D-02 Symmetry=b2 - MO Center= 1.9D-18, 2.9D-15, -2.1D+00, r^2= 1.5D+01 + MO Center= -5.3D-17, -5.1D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.086811 1 Na py 24 0.112874 2 O s @@ -14167,59 +13522,59 @@ File balance: exchanges= 3 moved= 5 time= 0.0 50 0.053126 4 C py 26 -0.050691 2 O py 40 -0.050691 3 O py 4 -0.048972 1 Na py 20 0.048001 2 O s 22 -0.047917 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594065D-02 Symmetry=a1 - MO Center= 4.7D-16, -1.4D-16, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.594059D-02 Symmetry=a1 + MO Center= 3.4D-15, -9.0D-17, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.229551 1 Na pz 10 0.469323 1 Na s - 6 -0.360039 1 Na s 66 -0.243195 5 C s + 6 -0.360040 1 Na s 66 -0.243195 5 C s 9 -0.232819 1 Na pz 24 -0.180791 2 O s 38 -0.180791 3 O s 55 -0.111808 4 C pz 52 -0.094460 4 C s 69 -0.085141 5 C pz - + Vector 26 Occ=0.000000D+00 E= 1.063274D-01 Symmetry=b1 - MO Center= -7.8D-16, 9.2D-16, 7.6D-01, r^2= 2.7D+00 + MO Center= -3.2D-15, 5.1D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.625586 4 C px 49 0.560046 4 C px + 53 0.625585 4 C px 49 0.560046 4 C px 67 -0.486899 5 C px 25 -0.329376 2 O px 39 -0.329376 3 O px 21 -0.276394 2 O px 35 -0.276394 3 O px 63 -0.268379 5 C px - 11 0.214908 1 Na px 7 -0.139988 1 Na px - + 11 0.214909 1 Na px 7 -0.139988 1 Na px + Vector 27 Occ=0.000000D+00 E= 1.326715D-01 Symmetry=a1 - MO Center= 3.4D-15, 4.4D-15, -3.0D+00, r^2= 9.5D+00 + MO Center= 3.0D-15, 7.9D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980694 1 Na s 10 -1.709544 1 Na s - 9 -0.430624 1 Na pz 13 0.367511 1 Na pz - 66 0.110129 5 C s 5 0.076863 1 Na pz + 9 -0.430624 1 Na pz 13 0.367512 1 Na pz + 66 0.110128 5 C s 5 0.076863 1 Na pz 23 0.074161 2 O pz 27 0.073879 2 O pz 37 0.074161 3 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.621482D-01 Symmetry=a1 - MO Center= -1.9D-16, 7.9D-15, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.621481D-01 Symmetry=a1 + MO Center= 1.7D-15, -1.0D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.745483 5 C s 76 -1.438253 6 H s - 78 -1.438253 7 H s 69 0.817374 5 C pz - 10 0.311769 1 Na s 65 0.260437 5 C pz + 66 1.745484 5 C s 76 -1.438253 6 H s + 78 -1.438253 7 H s 69 0.817373 5 C pz + 10 0.311770 1 Na s 65 0.260437 5 C pz 13 0.211292 1 Na pz 62 0.174428 5 C s - 9 0.147678 1 Na pz 6 -0.142986 1 Na s - - Vector 29 Occ=0.000000D+00 E= 1.706532D-01 Symmetry=b2 - MO Center= -4.5D-20, -1.3D-14, 5.8D-01, r^2= 1.0D+01 + 9 0.147677 1 Na pz 6 -0.142986 1 Na s + + Vector 29 Occ=0.000000D+00 E= 1.706531D-01 Symmetry=b2 + MO Center= -2.0D-16, 8.9D-14, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.190512 6 H s 78 -1.190512 7 H s - 68 1.090894 5 C py 8 0.939533 1 Na py - 12 -0.538673 1 Na py 64 0.311194 5 C py - 4 -0.147516 1 Na py 54 -0.140845 4 C py - 50 0.107655 4 C py 24 0.080206 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.779133D-01 Symmetry=b1 - MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 7.8D+00 + 76 1.190514 6 H s 78 -1.190514 7 H s + 68 1.090895 5 C py 8 0.939531 1 Na py + 12 -0.538672 1 Na py 64 0.311195 5 C py + 4 -0.147515 1 Na py 54 -0.140844 4 C py + 50 0.107656 4 C py 24 0.080206 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.779134D-01 Symmetry=b1 + MO Center= -1.6D-15, 1.7D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.381474 1 Na px 11 -0.861775 1 Na px @@ -14227,66 +13582,66 @@ File balance: exchanges= 3 moved= 5 time= 0.0 39 -0.095717 3 O px 21 -0.091471 2 O px 35 -0.091471 3 O px 53 0.055923 4 C px 63 0.041263 5 C px 49 0.026985 4 C px - + Vector 31 Occ=0.000000D+00 E= 2.017057D-01 Symmetry=b2 - MO Center= 7.6D-18, 8.9D-18, -1.4D-01, r^2= 1.1D+01 + MO Center= 8.4D-17, 7.6D-15, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.124801 6 H s 78 1.124801 7 H s - 8 1.096301 1 Na py 68 -1.003069 5 C py - 12 -0.657815 1 Na py 64 -0.297956 5 C py - 54 0.178449 4 C py 4 -0.165205 1 Na py + 76 -1.124799 6 H s 78 1.124799 7 H s + 8 1.096302 1 Na py 68 -1.003067 5 C py + 12 -0.657816 1 Na py 64 -0.297955 5 C py + 54 0.178448 4 C py 4 -0.165205 1 Na py 24 0.155690 2 O s 38 -0.155690 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.369286D-01 Symmetry=a1 - MO Center= 8.0D-16, -5.7D-15, -1.2D+00, r^2= 8.0D+00 + MO Center= 5.9D-16, -5.6D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.530372 1 Na pz 66 -1.148603 5 C s - 52 1.025398 4 C s 6 0.938471 1 Na s - 13 -0.770737 1 Na pz 55 0.729530 4 C pz - 69 0.672833 5 C pz 10 -0.543932 1 Na s - 24 -0.321377 2 O s 38 -0.321377 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.885975D-01 Symmetry=a1 - MO Center= -4.1D-16, 1.6D-15, 1.2D+00, r^2= 4.5D+00 + 9 1.530369 1 Na pz 66 -1.148609 5 C s + 52 1.025411 4 C s 6 0.938469 1 Na s + 13 -0.770735 1 Na pz 55 0.729536 4 C pz + 69 0.672842 5 C pz 10 -0.543931 1 Na s + 24 -0.321378 2 O s 38 -0.321378 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.885972D-01 Symmetry=a1 + MO Center= -8.4D-16, 3.2D-16, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.142010 4 C s 69 2.009209 5 C pz - 66 -1.720859 5 C s 55 1.201496 4 C pz - 9 -0.522163 1 Na pz 27 -0.354777 2 O pz - 41 -0.354777 3 O pz 24 -0.310123 2 O s - 38 -0.310123 3 O s 76 -0.305002 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.728613D-01 Symmetry=a1 - MO Center= 1.6D-16, -1.6D-13, -3.3D-02, r^2= 3.8D+00 + 52 3.142005 4 C s 69 2.009200 5 C pz + 66 -1.720846 5 C s 55 1.201483 4 C pz + 9 -0.522171 1 Na pz 27 -0.354777 2 O pz + 41 -0.354777 3 O pz 24 -0.310124 2 O s + 38 -0.310124 3 O s 76 -0.305003 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.728609D-01 Symmetry=a1 + MO Center= 3.0D-15, -8.7D-14, -3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.986880 4 C pz 52 -1.330469 4 C s - 66 -1.095582 5 C s 69 1.056676 5 C pz - 24 1.026658 2 O s 38 1.026658 3 O s - 26 0.759138 2 O py 40 -0.759138 3 O py - 51 0.417888 4 C pz 10 0.296792 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.842247D-01 Symmetry=b2 - MO Center= -7.5D-17, 1.7D-13, 6.1D-01, r^2= 4.8D+00 + 55 1.986885 4 C pz 52 -1.330454 4 C s + 66 -1.095591 5 C s 69 1.056687 5 C pz + 24 1.026656 2 O s 38 1.026656 3 O s + 26 0.759137 2 O py 40 -0.759137 3 O py + 51 0.417892 4 C pz 10 0.296793 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.842246D-01 Symmetry=b2 + MO Center= -2.8D-18, 1.0D-13, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.599307 4 C py 24 1.561737 2 O s - 38 -1.561737 3 O s 68 -1.022030 5 C py + 54 2.599306 4 C py 24 1.561736 2 O s + 38 -1.561736 3 O s 68 -1.022031 5 C py 76 -0.800526 6 H s 78 0.800526 7 H s - 26 0.496219 2 O py 40 0.496219 3 O py + 26 0.496218 2 O py 40 0.496218 3 O py 27 0.466025 2 O pz 41 -0.466025 3 O pz - + Vector 36 Occ=0.000000D+00 E= 4.136731D-01 Symmetry=a2 - MO Center= -1.4D-16, 1.1D-15, -2.0D+00, r^2= 2.8D+00 + MO Center= 2.8D-16, -1.0D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997407 1 Na d -2 21 0.094259 2 O px 35 -0.094259 3 O px - + Vector 37 Occ=0.000000D+00 E= 4.179258D-01 Symmetry=b1 - MO Center= -2.4D-15, 2.6D-15, -1.8D+00, r^2= 3.1D+00 + MO Center= 2.1D-16, 3.3D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.961782 1 Na d 1 53 -0.255662 4 C px @@ -14294,39 +13649,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 0.139202 3 O px 25 0.102252 2 O px 39 0.102252 3 O px 67 0.057705 5 C px 31 -0.028921 2 O d 1 45 -0.028921 3 O d 1 - + Vector 38 Occ=0.000000D+00 E= 4.205127D-01 Symmetry=a1 - MO Center= 2.8D-15, -7.6D-15, -1.6D+00, r^2= 4.2D+00 + MO Center= -1.6D-15, -5.7D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920722 1 Na d 2 55 0.772639 4 C pz - 69 0.711081 5 C pz 66 -0.575026 5 C s - 24 0.339254 2 O s 38 0.339254 3 O s - 51 0.261931 4 C pz 26 0.253961 2 O py - 40 -0.253961 3 O py 16 0.240987 1 Na d 0 - + 18 0.920723 1 Na d 2 55 0.772631 4 C pz + 69 0.711077 5 C pz 66 -0.575023 5 C s + 24 0.339250 2 O s 38 0.339250 3 O s + 51 0.261930 4 C pz 26 0.253957 2 O py + 40 -0.253957 3 O py 16 0.240988 1 Na d 0 + Vector 39 Occ=0.000000D+00 E= 5.383605D-01 Symmetry=b2 - MO Center= 1.6D-16, -1.8D-14, -1.5D+00, r^2= 4.3D+00 + MO Center= -1.9D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159689 1 Na d -1 54 -1.033430 4 C py + 15 1.159689 1 Na d -1 54 -1.033426 4 C py 8 0.413225 1 Na py 27 -0.410028 2 O pz - 41 0.410028 3 O pz 24 -0.270654 2 O s - 38 0.270654 3 O s 23 -0.246686 2 O pz + 41 0.410028 3 O pz 24 -0.270651 2 O s + 38 0.270651 3 O s 23 -0.246686 2 O pz 37 0.246686 3 O pz 76 0.240890 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.627287D-01 Symmetry=a1 - MO Center= -1.7D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 + + Vector 40 Occ=0.000000D+00 E= 5.627296D-01 Symmetry=a1 + MO Center= -2.8D-17, 2.8D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.109052 1 Na d 0 9 0.964374 1 Na pz - 6 0.731904 1 Na s 69 0.701400 5 C pz - 55 0.533336 4 C pz 48 -0.410265 4 C s - 18 -0.362870 1 Na d 2 27 0.301960 2 O pz - 41 0.301960 3 O pz 66 -0.288665 5 C s - + 16 1.109052 1 Na d 0 9 0.964376 1 Na pz + 6 0.731907 1 Na s 69 0.701407 5 C pz + 55 0.533336 4 C pz 48 -0.410268 4 C s + 18 -0.362869 1 Na d 2 27 0.301959 2 O pz + 41 0.301959 3 O pz 66 -0.288667 5 C s + Vector 41 Occ=0.000000D+00 E= 5.909348D-01 Symmetry=b1 - MO Center= -3.7D-17, 5.1D-17, 1.5D+00, r^2= 2.8D+00 + MO Center= 6.1D-17, -1.5D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.888344 5 C px 67 -0.700308 5 C px @@ -14334,128 +13689,128 @@ File balance: exchanges= 3 moved= 5 time= 0.0 17 -0.197770 1 Na d 1 11 0.144522 1 Na px 21 0.063207 2 O px 25 0.063112 2 O px 35 0.063207 3 O px 39 0.063112 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.990882D-01 Symmetry=a1 - MO Center= -7.7D-17, 5.5D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.990879D-01 Symmetry=a1 + MO Center= -2.5D-15, 5.6D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.479976 5 C pz 52 0.974589 4 C s + 69 1.479975 5 C pz 52 0.974589 4 C s 65 -0.852496 5 C pz 55 0.630460 4 C pz - 51 -0.589303 4 C pz 75 -0.297586 6 H s - 77 -0.297586 7 H s 66 -0.186314 5 C s + 51 -0.589304 4 C pz 75 -0.297585 6 H s + 77 -0.297585 7 H s 66 -0.186317 5 C s 76 -0.174742 6 H s 78 -0.174742 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.424235D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + + Vector 43 Occ=0.000000D+00 E= 6.424233D-01 Symmetry=b2 + MO Center= -9.2D-17, 1.6D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.222113 4 C py 50 -1.046788 4 C py - 24 0.445038 2 O s 38 -0.445038 3 O s - 22 -0.252821 2 O py 36 -0.252821 3 O py - 68 0.227646 5 C py 76 0.206827 6 H s - 78 -0.206827 7 H s 57 -0.132747 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.781143D-01 Symmetry=b1 - MO Center= -1.9D-16, -4.6D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.222119 4 C py 50 -1.046788 4 C py + 24 0.445041 2 O s 38 -0.445041 3 O s + 22 -0.252822 2 O py 36 -0.252822 3 O py + 68 0.227644 5 C py 76 0.206826 6 H s + 78 -0.206826 7 H s 57 -0.132747 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.781144D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.0D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.531587 4 C px 67 -1.115657 5 C px - 49 -0.793644 4 C px 63 0.645102 5 C px + 49 -0.793643 4 C px 63 0.645102 5 C px 17 0.332955 1 Na d 1 25 -0.199295 2 O px 39 -0.199295 3 O px 7 -0.173282 1 Na px 59 -0.045345 4 C d 1 28 -0.043318 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006746D-01 Symmetry=a1 - MO Center= 7.9D-17, -2.2D-14, 1.3D+00, r^2= 3.3D+00 + + Vector 45 Occ=0.000000D+00 E= 7.006745D-01 Symmetry=a1 + MO Center= 7.9D-16, -2.0D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.537509 4 C s 48 -1.018938 4 C s - 62 -0.845111 5 C s 66 0.848757 5 C s - 75 -0.436138 6 H s 77 -0.436138 7 H s - 16 -0.281770 1 Na d 0 65 0.282041 5 C pz - 10 -0.274411 1 Na s 55 0.252097 4 C pz - + 52 1.537513 4 C s 48 -1.018938 4 C s + 62 -0.845112 5 C s 66 0.848757 5 C s + 75 -0.436137 6 H s 77 -0.436137 7 H s + 16 -0.281773 1 Na d 0 65 0.282040 5 C pz + 10 -0.274411 1 Na s 55 0.252098 4 C pz + Vector 46 Occ=0.000000D+00 E= 8.408002D-01 Symmetry=b2 - MO Center= -5.2D-18, 3.4D-15, 2.0D+00, r^2= 3.0D+00 + MO Center= -5.9D-17, 2.0D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.579122 5 C py 54 -2.533593 4 C py + 68 3.579123 5 C py 54 -2.533594 4 C py 76 1.962995 6 H s 78 -1.962995 7 H s - 64 -1.158210 5 C py 24 -1.119859 2 O s - 38 1.119859 3 O s 27 -0.405157 2 O pz - 41 0.405157 3 O pz 26 -0.335479 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.984257D-01 Symmetry=a1 - MO Center= 1.6D-17, 8.8D-14, 4.7D-01, r^2= 4.3D+00 + 64 -1.158210 5 C py 24 -1.119860 2 O s + 38 1.119860 3 O s 27 -0.405157 2 O pz + 41 0.405157 3 O pz 26 -0.335480 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.984255D-01 Symmetry=a1 + MO Center= -9.7D-16, 8.4D-14, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.559946 4 C s 55 -2.371400 4 C pz - 9 -1.249853 1 Na pz 48 -1.158466 4 C s - 24 -1.147369 2 O s 38 -1.147369 3 O s - 6 -1.024951 1 Na s 16 -0.816557 1 Na d 0 - 66 0.747118 5 C s 26 -0.573750 2 O py - + 52 3.559952 4 C s 55 -2.371408 4 C pz + 9 -1.249856 1 Na pz 48 -1.158466 4 C s + 24 -1.147372 2 O s 38 -1.147372 3 O s + 6 -1.024954 1 Na s 16 -0.816558 1 Na d 0 + 66 0.747115 5 C s 26 -0.573754 2 O py + Vector 48 Occ=0.000000D+00 E= 9.403455D-01 Symmetry=b2 - MO Center= -1.3D-16, -7.1D-13, 7.3D-01, r^2= 5.0D+00 + MO Center= -3.6D-16, -7.2D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.793505 4 C py 26 0.916916 2 O py - 40 0.916916 3 O py 24 0.818088 2 O s - 38 -0.818088 3 O s 68 -0.701862 5 C py + 54 1.793501 4 C py 26 0.916917 2 O py + 40 0.916917 3 O py 24 0.818087 2 O s + 38 -0.818087 3 O s 68 -0.701858 5 C py 75 -0.540618 6 H s 77 0.540618 7 H s - 27 0.503076 2 O pz 41 -0.503076 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.467797D-01 Symmetry=a1 - MO Center= 7.9D-19, 6.1D-13, 1.3D+00, r^2= 4.9D+00 + 27 0.503077 2 O pz 41 -0.503077 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.467796D-01 Symmetry=a1 + MO Center= 4.2D-17, 6.4D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.189052 4 C pz 69 1.615525 5 C pz - 76 -1.026652 6 H s 78 -1.026652 7 H s - 9 0.943243 1 Na pz 62 -0.876976 5 C s - 6 0.865649 1 Na s 16 0.658104 1 Na d 0 - 52 0.654971 4 C s 51 -0.601479 4 C pz - - Vector 50 Occ=0.000000D+00 E= 9.615684D-01 Symmetry=a1 - MO Center= 5.7D-17, 3.8D-14, 3.2D-01, r^2= 4.5D+00 + 55 3.189047 4 C pz 69 1.615524 5 C pz + 76 -1.026656 6 H s 78 -1.026656 7 H s + 9 0.943239 1 Na pz 62 -0.876981 5 C s + 6 0.865645 1 Na s 16 0.658102 1 Na d 0 + 52 0.654963 4 C s 51 -0.601477 4 C pz + + Vector 50 Occ=0.000000D+00 E= 9.615682D-01 Symmetry=a1 + MO Center= -2.3D-16, -8.5D-15, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.259545 4 C s 66 -1.819311 5 C s + 52 2.259545 4 C s 66 -1.819312 5 C s 26 -1.129319 2 O py 40 1.129319 3 O py - 62 0.860214 5 C s 24 -0.607554 2 O s - 38 -0.607554 3 O s 22 0.567710 2 O py - 36 -0.567710 3 O py 76 0.537662 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.915439D-01 Symmetry=a2 - MO Center= -6.8D-16, -9.2D-15, -1.5D-02, r^2= 2.7D+00 + 62 0.860207 5 C s 24 -0.607552 2 O s + 38 -0.607552 3 O s 22 0.567711 2 O py + 36 -0.567711 3 O py 76 0.537658 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.915442D-01 Symmetry=a2 + MO Center= -1.4D-18, -1.7D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.801745 2 O px 39 -0.801745 3 O px 21 -0.680208 2 O px 35 0.680208 3 O px 14 0.213897 1 Na d -2 70 -0.045820 5 C d -2 - 28 -0.032061 2 O d -2 42 -0.032061 3 O d -2 - + 28 -0.032062 2 O d -2 42 -0.032062 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.082925D+00 Symmetry=b2 - MO Center= 7.3D-16, 9.2D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 5.6D-16, -1.5D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.364389 4 C py 68 -1.730429 5 C py - 24 0.907683 2 O s 38 -0.907683 3 O s - 75 -0.609098 6 H s 77 0.609098 7 H s + 54 2.364389 4 C py 68 -1.730430 5 C py + 24 0.907682 2 O s 38 -0.907682 3 O s + 75 -0.609099 6 H s 77 0.609099 7 H s 26 -0.473433 2 O py 40 -0.473433 3 O py 22 0.408220 2 O py 36 0.408220 3 O py - + Vector 53 Occ=0.000000D+00 E= 1.107384D+00 Symmetry=a1 - MO Center= 5.7D-17, -1.2D-13, 1.3D+00, r^2= 3.8D+00 + MO Center= -3.1D-17, -4.5D-15, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.580762 5 C s 55 -4.751579 4 C pz - 52 -3.375214 4 C s 69 -1.894583 5 C pz + 66 6.580763 5 C s 55 -4.751580 4 C pz + 52 -3.375212 4 C s 69 -1.894584 5 C pz 62 -1.564163 5 C s 48 1.032056 4 C s - 9 -0.802710 1 Na pz 6 -0.742833 1 Na s + 9 -0.802711 1 Na pz 6 -0.742833 1 Na s 26 -0.635690 2 O py 40 0.635690 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117863D+00 Symmetry=b1 - MO Center= -5.4D-17, 1.1D-14, -2.9D-02, r^2= 3.0D+00 + + Vector 54 Occ=0.000000D+00 E= 1.117864D+00 Symmetry=b1 + MO Center= 4.3D-16, 1.8D-14, -2.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.060087 2 O px 39 1.060087 3 O px @@ -14463,29 +13818,29 @@ File balance: exchanges= 3 moved= 5 time= 0.0 35 -0.664932 3 O px 17 0.259163 1 Na d 1 7 -0.198648 1 Na px 67 0.144349 5 C px 49 0.112061 4 C px 28 -0.062191 2 O d -2 - + Vector 55 Occ=0.000000D+00 E= 1.182801D+00 Symmetry=a1 - MO Center= 6.6D-18, -7.4D-15, 1.8D-01, r^2= 3.5D+00 + MO Center= -1.4D-16, -1.1D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.773236 4 C s 27 -1.248800 2 O pz - 41 -1.248800 3 O pz 6 -0.906016 1 Na s - 9 -0.868472 1 Na pz 24 -0.692008 2 O s + 52 1.773233 4 C s 27 -1.248800 2 O pz + 41 -1.248800 3 O pz 6 -0.906015 1 Na s + 9 -0.868469 1 Na pz 24 -0.692008 2 O s 38 -0.692008 3 O s 23 0.605626 2 O pz - 37 0.605626 3 O pz 55 -0.599797 4 C pz - + 37 0.605626 3 O pz 55 -0.599793 4 C pz + Vector 56 Occ=0.000000D+00 E= 1.328886D+00 Symmetry=b2 - MO Center= -6.7D-17, 3.6D-15, -1.1D-01, r^2= 3.8D+00 + MO Center= -5.2D-17, 7.9D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.419003 2 O pz 41 -1.419003 3 O pz - 54 1.159938 4 C py 8 -0.703593 1 Na py + 54 1.159941 4 C py 8 -0.703593 1 Na py 15 -0.671143 1 Na d -1 23 -0.650667 2 O pz - 37 0.650667 3 O pz 68 0.603656 5 C py - 24 0.435553 2 O s 38 -0.435553 3 O s - + 37 0.650667 3 O pz 68 0.603654 5 C py + 24 0.435555 2 O s 38 -0.435555 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397750D+00 Symmetry=b1 - MO Center= 3.4D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 3.4D-17, 9.1D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.625409 4 C d 1 73 -0.500850 5 C d 1 @@ -14493,19 +13848,19 @@ File balance: exchanges= 3 moved= 5 time= 0.0 42 -0.236339 3 O d -2 17 0.124369 1 Na d 1 63 0.124626 5 C px 49 -0.099923 4 C px 25 -0.098351 2 O px 39 -0.098351 3 O px - + Vector 58 Occ=0.000000D+00 E= 1.446522D+00 Symmetry=a2 - MO Center= 1.6D-16, -3.1D-14, 3.6D-01, r^2= 1.5D+00 + MO Center= 1.7D-16, -2.9D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.605235 4 C d -2 28 -0.290300 2 O d -2 42 -0.290300 3 O d -2 31 0.261670 2 O d 1 45 -0.261670 3 O d 1 70 0.219365 5 C d -2 - 25 0.137751 2 O px 39 -0.137751 3 O px + 25 0.137750 2 O px 39 -0.137750 3 O px 14 0.085268 1 Na d -2 21 0.054704 2 O px - + Vector 59 Occ=0.000000D+00 E= 1.711320D+00 Symmetry=a2 - MO Center= 1.9D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + MO Center= 7.4D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.968724 5 C d -2 28 0.129960 2 O d -2 @@ -14513,39 +13868,39 @@ File balance: exchanges= 3 moved= 5 time= 0.0 45 0.083435 3 O d 1 56 -0.072561 4 C d -2 21 -0.052525 2 O px 35 0.052525 3 O px 25 0.046390 2 O px 39 -0.046390 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736673D+00 Symmetry=a1 - MO Center= 1.2D-16, -6.2D-15, -2.2D-01, r^2= 2.8D+00 + + Vector 60 Occ=0.000000D+00 E= 1.736672D+00 Symmetry=a1 + MO Center= 1.1D-16, -2.5D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.553406 2 O s 38 2.553406 3 O s - 55 1.602200 4 C pz 20 -1.153738 2 O s - 34 -1.153738 3 O s 52 -1.076839 4 C s - 26 0.942069 2 O py 40 -0.942069 3 O py - 9 -0.860240 1 Na pz 6 -0.815399 1 Na s - + 24 2.553407 2 O s 38 2.553407 3 O s + 55 1.602194 4 C pz 20 -1.153739 2 O s + 34 -1.153739 3 O s 52 -1.076842 4 C s + 26 0.942068 2 O py 40 -0.942068 3 O py + 9 -0.860241 1 Na pz 6 -0.815400 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.780871D+00 Symmetry=a1 - MO Center= -6.9D-18, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 6.5D-17, 9.9D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.537188 4 C s 66 -1.376106 5 C s - 55 1.102433 4 C pz 24 -0.715724 2 O s - 38 -0.715724 3 O s 48 -0.644771 4 C s + 52 2.537183 4 C s 66 -1.376110 5 C s + 55 1.102442 4 C pz 24 -0.715714 2 O s + 38 -0.715714 3 O s 48 -0.644772 4 C s 27 -0.468840 2 O pz 41 -0.468840 3 O pz - 58 0.443510 4 C d 0 20 0.373480 2 O s - + 58 0.443511 4 C d 0 20 0.373476 2 O s + Vector 62 Occ=0.000000D+00 E= 1.835206D+00 Symmetry=b2 - MO Center= 6.4D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + MO Center= 2.0D-17, 2.1D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556330 2 O d 0 44 -0.556330 3 O d 0 - 57 -0.484362 4 C d -1 68 0.457800 5 C py - 24 0.409017 2 O s 38 -0.409017 3 O s - 22 0.277252 2 O py 36 0.277252 3 O py - 15 0.264491 1 Na d -1 8 0.229510 1 Na py - + 57 -0.484362 4 C d -1 68 0.457809 5 C py + 24 0.409001 2 O s 38 -0.409001 3 O s + 22 0.277253 2 O py 36 0.277253 3 O py + 15 0.264490 1 Na d -1 8 0.229509 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.862115D+00 Symmetry=a2 - MO Center= 1.0D-15, 3.5D-12, -4.0D-02, r^2= 1.9D+00 + MO Center= 9.8D-16, 3.7D-12, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.547074 2 O d 1 45 -0.547074 3 O d 1 @@ -14553,99 +13908,99 @@ File balance: exchanges= 3 moved= 5 time= 0.0 14 0.113478 1 Na d -2 25 0.079827 2 O px 39 -0.079827 3 O px 21 -0.052637 2 O px 35 0.052637 3 O px 70 -0.031961 5 C d -2 - + Vector 64 Occ=0.000000D+00 E= 1.873473D+00 Symmetry=b1 - MO Center= -2.5D-17, -3.5D-12, 2.5D-01, r^2= 2.4D+00 + MO Center= -2.6D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.619235 2 O d 1 45 0.619235 3 O d 1 + 31 0.619234 2 O d 1 45 0.619234 3 O d 1 73 0.403767 5 C d 1 28 0.214267 2 O d -2 42 -0.214267 3 O d -2 17 0.190274 1 Na d 1 7 -0.126070 1 Na px 67 0.126633 5 C px 59 0.100296 4 C d 1 53 -0.093715 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899482D+00 Symmetry=b2 - MO Center= -8.8D-16, 5.3D-14, 8.2D-02, r^2= 2.5D+00 + + Vector 65 Occ=0.000000D+00 E= 1.899481D+00 Symmetry=b2 + MO Center= -8.8D-16, 5.7D-14, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.372530 4 C py 24 3.178018 2 O s - 38 -3.178018 3 O s 68 -1.547707 5 C py + 54 3.372529 4 C py 24 3.178018 2 O s + 38 -3.178018 3 O s 68 -1.547704 5 C py 20 -1.134356 2 O s 34 1.134356 3 O s - 26 0.743749 2 O py 40 0.743749 3 O py - 76 -0.532678 6 H s 78 0.532678 7 H s - + 26 0.743748 2 O py 40 0.743748 3 O py + 76 -0.532677 6 H s 78 0.532677 7 H s + Vector 66 Occ=0.000000D+00 E= 1.953175D+00 Symmetry=a1 - MO Center= 1.7D-16, -6.7D-14, 3.7D-01, r^2= 2.4D+00 + MO Center= 1.6D-16, -4.2D-14, 3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.241597 4 C pz 52 -1.882806 4 C s - 24 1.007804 2 O s 38 1.007804 3 O s - 66 -0.917455 5 C s 9 0.789000 1 Na pz - 6 0.730699 1 Na s 26 0.508474 2 O py - 40 -0.508474 3 O py 30 -0.504404 2 O d 0 - + 55 2.241600 4 C pz 52 -1.882809 4 C s + 24 1.007809 2 O s 38 1.007809 3 O s + 66 -0.917456 5 C s 9 0.788999 1 Na pz + 6 0.730698 1 Na s 26 0.508476 2 O py + 40 -0.508476 3 O py 30 -0.504404 2 O d 0 + Vector 67 Occ=0.000000D+00 E= 2.001509D+00 Symmetry=b2 - MO Center= 1.7D-17, -1.0D-13, 3.3D-01, r^2= 2.3D+00 + MO Center= 9.3D-18, -1.4D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.345611 4 C py 24 1.487430 2 O s - 38 -1.487430 3 O s 68 -0.950294 5 C py + 54 2.345613 4 C py 24 1.487433 2 O s + 38 -1.487433 3 O s 68 -0.950294 5 C py 27 0.620438 2 O pz 41 -0.620438 3 O pz - 32 0.464101 2 O d 2 46 -0.464101 3 O d 2 - 71 0.411572 5 C d -1 57 -0.408154 4 C d -1 - + 32 0.464100 2 O d 2 46 -0.464100 3 O d 2 + 71 0.411574 5 C d -1 57 -0.408155 4 C d -1 + Vector 68 Occ=0.000000D+00 E= 2.079405D+00 Symmetry=a1 - MO Center= 8.4D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + MO Center= 3.0D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.368136 5 C s 55 -0.778348 4 C pz + 66 1.368136 5 C s 55 -0.778347 4 C pz 74 -0.699352 5 C d 2 24 -0.543563 2 O s 38 -0.543563 3 O s 62 -0.465827 5 C s 60 -0.399246 4 C d 2 69 -0.379475 5 C pz 75 -0.368095 6 H s 77 -0.368095 7 H s - + Vector 69 Occ=0.000000D+00 E= 2.097990D+00 Symmetry=b1 - MO Center= 1.9D-17, -2.0D-14, 8.6D-01, r^2= 2.3D+00 + MO Center= 1.3D-17, -2.2D-14, 8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.701494 5 C d 1 53 -0.604463 4 C px 28 0.421345 2 O d -2 42 -0.421345 3 O d -2 - 31 -0.381820 2 O d 1 45 -0.381820 3 O d 1 + 31 -0.381821 2 O d 1 45 -0.381821 3 O d 1 25 0.328112 2 O px 39 0.328112 3 O px 67 0.277706 5 C px 49 -0.245597 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.123410D+00 Symmetry=b2 - MO Center= -9.6D-18, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + + Vector 70 Occ=0.000000D+00 E= 2.123409D+00 Symmetry=b2 + MO Center= -7.5D-17, 3.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.111969 4 C py 24 1.574471 2 O s - 38 -1.574471 3 O s 68 -1.340978 5 C py - 71 -0.759855 5 C d -1 75 -0.640709 6 H s - 77 0.640709 7 H s 20 -0.508424 2 O s - 34 0.508424 3 O s 27 0.476546 2 O pz - + 54 2.111972 4 C py 24 1.574472 2 O s + 38 -1.574472 3 O s 68 -1.340978 5 C py + 71 -0.759854 5 C d -1 75 -0.640708 6 H s + 77 0.640708 7 H s 20 -0.508424 2 O s + 34 0.508424 3 O s 27 0.476547 2 O pz + Vector 71 Occ=0.000000D+00 E= 2.198565D+00 Symmetry=a1 - MO Center= 8.0D-17, -5.5D-14, 1.4D+00, r^2= 1.9D+00 + MO Center= 8.5D-17, -5.6D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.209771 4 C pz 69 0.762094 5 C pz - 74 -0.662536 5 C d 2 66 -0.625585 5 C s - 72 -0.569791 5 C d 0 24 0.507979 2 O s - 38 0.507979 3 O s 60 0.453225 4 C d 2 - 75 -0.362592 6 H s 77 -0.362592 7 H s - + 55 1.209772 4 C pz 69 0.762095 5 C pz + 74 -0.662535 5 C d 2 66 -0.625587 5 C s + 72 -0.569791 5 C d 0 24 0.507981 2 O s + 38 0.507981 3 O s 60 0.453226 4 C d 2 + 75 -0.362591 6 H s 77 -0.362591 7 H s + Vector 72 Occ=0.000000D+00 E= 2.475852D+00 Symmetry=a1 - MO Center= 3.3D-16, -5.8D-15, 1.2D+00, r^2= 1.8D+00 + MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.121925 5 C s 52 -2.491151 4 C s - 55 -2.253035 4 C pz 69 -1.458929 5 C pz + 66 3.121926 5 C s 52 -2.491154 4 C s + 55 -2.253035 4 C pz 69 -1.458930 5 C pz 72 0.864386 5 C d 0 60 0.612139 4 C d 2 - 58 -0.500926 4 C d 0 48 0.416449 4 C s - 51 -0.387156 4 C pz 65 -0.344335 5 C pz - + 58 -0.500926 4 C d 0 48 0.416448 4 C s + 51 -0.387155 4 C pz 65 -0.344335 5 C pz + Vector 73 Occ=0.000000D+00 E= 2.509029D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 + MO Center= -2.1D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.894257 4 C d 1 28 -0.581956 2 O d -2 @@ -14653,56 +14008,56 @@ File balance: exchanges= 3 moved= 5 time= 0.0 25 -0.282149 2 O px 39 -0.282149 3 O px 53 0.207207 4 C px 49 0.182838 4 C px 17 -0.069251 1 Na d 1 63 0.062304 5 C px - + Vector 74 Occ=0.000000D+00 E= 2.668034D+00 Symmetry=a2 - MO Center= 5.5D-17, -3.9D-15, 3.2D-01, r^2= 1.6D+00 + MO Center= 1.1D-16, -1.4D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.035022 4 C d -2 28 0.548193 2 O d -2 42 0.548193 3 O d -2 31 -0.423172 2 O d 1 45 0.423172 3 O d 1 25 0.251519 2 O px 39 -0.251519 3 O px 70 -0.114111 5 C d -2 - + Vector 75 Occ=0.000000D+00 E= 2.814862D+00 Symmetry=b2 - MO Center= -2.8D-17, 9.6D-14, 5.3D-01, r^2= 2.1D+00 + MO Center= -1.1D-16, 1.0D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.317363 2 O s 38 -2.317363 3 O s - 54 2.138959 4 C py 27 0.920853 2 O pz - 41 -0.920853 3 O pz 50 0.880691 4 C py - 20 -0.842034 2 O s 34 0.842034 3 O s - 26 0.830188 2 O py 40 0.830188 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942671D+00 Symmetry=a1 - MO Center= -1.1D-17, -1.2D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.317354 2 O s 38 -2.317354 3 O s + 54 2.138952 4 C py 27 0.920851 2 O pz + 41 -0.920851 3 O pz 50 0.880687 4 C py + 20 -0.842032 2 O s 34 0.842032 3 O s + 26 0.830184 2 O py 40 0.830184 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942672D+00 Symmetry=a1 + MO Center= -1.2D-17, -4.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606139 4 C s 24 2.499081 2 O s - 38 2.499081 3 O s 55 1.724338 4 C pz + 52 -2.606137 4 C s 24 2.499080 2 O s + 38 2.499080 3 O s 55 1.724337 4 C pz 26 1.441030 2 O py 40 -1.441030 3 O py - 48 -1.382459 4 C s 32 -0.720864 2 O d 2 + 48 -1.382458 4 C s 32 -0.720864 2 O d 2 46 -0.720864 3 O d 2 20 -0.714631 2 O s - + Vector 77 Occ=0.000000D+00 E= 3.008424D+00 Symmetry=b2 - MO Center= 6.3D-17, -4.7D-14, 5.0D-01, r^2= 2.1D+00 + MO Center= 4.2D-17, 2.5D-13, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.855339 2 O s 38 -1.855339 3 O s - 54 1.493452 4 C py 57 -1.167885 4 C d -1 - 50 1.112641 4 C py 26 0.904489 2 O py - 40 0.904489 3 O py 32 -0.609720 2 O d 2 - 46 0.609720 3 O d 2 68 -0.575664 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.117118D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.9D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.855348 2 O s 38 -1.855348 3 O s + 54 1.493460 4 C py 57 -1.167883 4 C d -1 + 50 1.112644 4 C py 26 0.904492 2 O py + 40 0.904492 3 O py 32 -0.609721 2 O d 2 + 46 0.609721 3 O d 2 68 -0.575666 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.117117D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.1D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.040875 4 C s 58 -1.005983 4 C d 0 - 60 -0.908835 4 C d 2 24 -0.760023 2 O s - 38 -0.760023 3 O s 29 -0.739310 2 O d -1 - 43 0.739310 3 O d -1 27 -0.622398 2 O pz - 41 -0.622398 3 O pz 48 0.587653 4 C s - + 52 1.040879 4 C s 58 -1.005982 4 C d 0 + 60 -0.908835 4 C d 2 24 -0.760027 2 O s + 38 -0.760027 3 O s 29 -0.739310 2 O d -1 + 43 0.739310 3 O d -1 27 -0.622399 2 O pz + 41 -0.622399 3 O pz 48 0.587655 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -14751,52 +14106,40 @@ File balance: exchanges= 3 moved= 5 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20518751 + x = 0.00000000 y = 0.00000000 z = -0.20518752 moments of inertia (a.u.) ------------------ - 722.743418651631 0.000000000000 0.000000000000 - 0.000000000000 571.680561223326 0.000000000000 - 0.000000000000 0.000000000000 151.062857428305 - + 722.743424078132 0.000000000000 0.000000000000 + 0.000000000000 571.680565554013 0.000000000000 + 0.000000000000 0.000000000000 151.062858524120 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.495929 -2.145763 1.177985 -1.528151 - - 2 2 0 0 -20.391990 -11.220084 -9.171906 0.000000 - 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -2.495929 -2.145762 1.177985 -1.528152 + + 2 2 0 0 -20.391990 -11.220085 -9.171906 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.424023 -53.114690 -51.938647 78.629314 + 2 0 2 0 -26.424029 -53.114694 -51.938649 78.629315 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.582641 -161.490207 -147.924274 304.831840 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 32 records with 0 large values + 2 0 0 2 -4.582631 -161.490204 -147.924270 304.831843 + + Parallel integral file used 31 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -14814,7 +14157,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -14823,7 +14166,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -14838,7 +14181,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14853,7 +14196,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14862,12 +14205,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -14879,26 +14222,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000441 - 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000720 -0.000271 - 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000720 -0.000271 - 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002432 - 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003138 - 6 h 0.000000 -1.760424 4.952507 0.000000 0.000941 0.000403 - 7 h 0.000000 1.760424 4.952507 0.000000 -0.000941 0.000403 - + 1 na 0.000000 0.000000 -3.773991 0.000000 0.000000 0.000440 + 2 o 0.000000 -2.127662 -0.008612 0.000000 0.000732 -0.000266 + 3 o 0.000000 2.127662 -0.008612 0.000000 -0.000732 -0.000266 + 4 c 0.000000 0.000000 1.133583 0.000000 0.000000 0.002426 + 5 c 0.000000 0.000000 3.902838 0.000000 0.000000 -0.003141 + 6 h 0.000000 -1.760424 4.952507 0.000000 0.000940 0.000403 + 7 h 0.000000 1.760424 4.952507 -0.000000 -0.000940 0.000403 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.97 | + | CPU | 0.01 | 0.54 | ---------------------------------------- - | WALL | 0.02 | 1.97 | + | WALL | 0.01 | 0.54 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -390.21384255 -4.2D-04 0.00233 0.00043 0.01800 0.04373 32.7 +@ 3 -390.21384552 -4.2D-04 0.00233 0.00043 0.01800 0.04373 12.0 @@ -14907,62 +14250,62 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.28865 -0.00025 2 Stretch 1 3 2.28865 -0.00025 3 Stretch 1 4 2.59698 -0.00019 - 4 Stretch 2 4 1.27789 -0.00031 - 5 Stretch 3 4 1.27789 -0.00031 + 4 Stretch 2 4 1.27789 -0.00032 + 5 Stretch 3 4 1.27789 -0.00032 6 Stretch 4 5 1.46543 -0.00233 7 Stretch 5 6 1.08461 -0.00060 8 Stretch 5 7 1.08461 -0.00060 9 Bend 1 2 4 88.75928 0.00016 10 Bend 1 3 4 88.75928 0.00016 - 11 Bend 1 4 2 61.77170 -0.00007 - 12 Bend 1 4 3 61.77170 -0.00007 + 11 Bend 1 4 2 61.77170 -0.00006 + 12 Bend 1 4 3 61.77170 -0.00006 13 Bend 2 1 3 58.93804 -0.00019 - 14 Bend 2 1 4 29.46902 -0.00009 + 14 Bend 2 1 4 29.46902 -0.00010 15 Bend 2 4 3 123.54341 -0.00013 - 16 Bend 2 4 5 118.22830 0.00007 - 17 Bend 3 1 4 29.46902 -0.00009 - 18 Bend 3 4 5 118.22830 0.00007 + 16 Bend 2 4 5 118.22830 0.00006 + 17 Bend 3 1 4 29.46902 -0.00010 + 18 Bend 3 4 5 118.22830 0.00006 19 Bend 4 5 6 120.80588 0.00030 20 Bend 4 5 7 120.80588 0.00030 21 Bend 6 5 7 118.38824 -0.00060 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 + 22 Torsion 1 2 4 3 0.00000 -0.00000 + 23 Torsion 1 2 4 5 180.00000 -0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 + 26 Torsion 2 1 3 4 0.00000 -0.00000 + 27 Torsion 2 1 4 3 180.00000 -0.00000 28 Torsion 2 1 5 6 0.00000 0.00000 29 Torsion 2 1 5 7 180.00000 0.00000 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 39 Torsion 1 4 7 5 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -14977,18 +14320,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -14998,17 +14341,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77901583 1.755 - 2 0.00000000 -2.12861603 -0.00770007 1.720 - 3 0.00000000 2.12861603 -0.00770007 1.720 - 4 0.00000000 0.00000000 1.13356508 2.000 - 5 0.00000000 0.00000000 3.90725486 2.000 - 6 0.00000000 -1.76530219 4.95190776 1.300 - 7 0.00000000 1.76530219 4.95190776 1.300 + 1 0.00000000 0.00000000 -3.77898920 1.755 + 2 0.00000000 -2.12863342 -0.00770988 1.720 + 3 0.00000000 2.12863342 -0.00770988 1.720 + 4 0.00000000 0.00000000 1.13356230 2.000 + 5 0.00000000 0.00000000 3.90725445 2.000 + 6 0.00000000 -1.76530032 4.95190585 1.300 + 7 0.00000000 1.76530032 4.95190585 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -15021,8 +14364,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.295 angstrom**2 - molecular volume = 64.286 angstrom**3 + molecular surface = 108.294 angstrom**2 + molecular volume = 86.634 angstrom**3 G(cav/disp) = 1.401 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -15043,7 +14386,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15061,7 +14404,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -15070,7 +14413,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -15085,7 +14428,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15100,7 +14443,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15114,16 +14457,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -15131,17 +14474,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -15149,1663 +14492,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 32.8 - Time prior to 1st pass: 32.8 + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1649223380 -5.59D+02 1.81D-03 2.73D-03 33.4 + d= 0,ls=0.0,diis 1 -390.1649257942 -5.59D+02 1.81D-03 2.73D-03 12.2 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677943171 -2.87D-03 4.63D-04 1.26D-03 33.6 + d= 0,ls=0.0,diis 2 -390.1677977484 -2.87D-03 4.63D-04 1.26D-03 12.3 4.47D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1682388244 -4.45D-04 1.44D-04 2.60D-04 33.8 + d= 0,ls=0.0,diis 3 -390.1682423268 -4.45D-04 1.44D-04 2.60D-04 12.3 1.39D-04 2.55D-04 - d= 0,ls=0.0,diis 4 -390.1683203403 -8.15D-05 4.93D-05 5.28D-05 34.0 + d= 0,ls=0.0,diis 4 -390.1683238424 -8.15D-05 4.93D-05 5.29D-05 12.4 4.89D-05 5.26D-05 - d= 0,ls=0.0,diis 5 -390.1683401038 -1.98D-05 1.36D-05 1.91D-06 34.2 + d= 0,ls=0.0,diis 5 -390.1683436089 -1.98D-05 1.36D-05 1.91D-06 12.5 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1683410226 -9.19D-07 2.06D-06 1.37D-08 34.3 + d= 0,ls=0.0,diis 6 -390.1683445278 -9.19D-07 2.06D-06 1.37D-08 12.6 2.20D-06 1.64D-08 - Alternative 1 - -atmefc- energy = 0.353926022981 - -elcefc- energy = -0.437612272685 - -efcefc- energy = 0.041843124852 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041843124852 - -allefc- energy = -0.083686249705 -0.083686249705 - -ecos - energy = 0.395769147833 - Alternative 2 - -atmefc- energy = 0.353926022981 - -elcefc- energy = -0.437612272685 - -allefc- energy = -0.083686249705 - -solnrg- energy = -0.041843124852 - -ecos - energy = 0.395769147833 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101841607 -4.18D-02 1.59D-03 2.50D-03 34.6 + d= 0,ls=0.0,diis 1 -390.2101871840 -4.18D-02 1.59D-03 2.50D-03 12.7 1.60D-03 2.45D-03 - Alternative 1 - -atmefc- energy = 0.376886111784 - -elcefc- energy = -0.475063508389 - -efcefc- energy = 0.049088698303 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.049088698303 - -allefc- energy = -0.098177396605 -0.098177396605 - -ecos - energy = 0.425974810087 - Alternative 2 - -atmefc- energy = 0.376886111784 - -elcefc- energy = -0.475063508389 - -allefc- energy = -0.098177396605 - -solnrg- energy = -0.049088698303 - -ecos - energy = 0.425974810087 - d= 0,ls=0.0,diis 2 -390.2134923243 -3.31D-03 3.77D-04 8.94D-04 34.8 + d= 0,ls=0.0,diis 2 -390.2134952984 -3.31D-03 3.77D-04 8.94D-04 12.8 3.59D-04 8.63D-04 - Alternative 1 - -atmefc- energy = 0.365507072724 - -elcefc- energy = -0.462565340773 - -efcefc- energy = 0.048529134024 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048529134024 - -allefc- energy = -0.097058268049 -0.097058268049 - -ecos - energy = 0.414036206748 - Alternative 2 - -atmefc- energy = 0.365507072724 - -elcefc- energy = -0.462565340773 - -allefc- energy = -0.097058268049 - -solnrg- energy = -0.048529134024 - -ecos - energy = 0.414036206748 - d= 0,ls=0.0,diis 3 -390.2137252749 -2.33D-04 1.46D-04 3.55D-04 35.1 + d= 0,ls=0.0,diis 3 -390.2137282449 -2.33D-04 1.46D-04 3.55D-04 12.9 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367707403799 - -elcefc- energy = -0.465426268773 - -efcefc- energy = 0.048859432487 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048859432487 - -allefc- energy = -0.097718864974 -0.097718864974 - -ecos - energy = 0.416566836286 - Alternative 2 - -atmefc- energy = 0.367707403799 - -elcefc- energy = -0.465426268773 - -allefc- energy = -0.097718864974 - -solnrg- energy = -0.048859432487 - -ecos - energy = 0.416566836286 - d= 0,ls=0.0,diis 4 -390.2138446940 -1.19D-04 4.57D-05 4.12D-05 35.3 + d= 0,ls=0.0,diis 4 -390.2138476689 -1.19D-04 4.57D-05 4.12D-05 12.9 4.53D-05 4.04D-05 - Alternative 1 - -atmefc- energy = 0.368184951279 - -elcefc- energy = -0.466046042814 - -efcefc- energy = 0.048930545767 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048930545767 - -allefc- energy = -0.097861091535 -0.097861091535 - -ecos - energy = 0.417115497047 - Alternative 2 - -atmefc- energy = 0.368184951279 - -elcefc- energy = -0.466046042814 - -allefc- energy = -0.097861091535 - -solnrg- energy = -0.048930545767 - -ecos - energy = 0.417115497047 - d= 0,ls=0.0,diis 5 -390.2138613434 -1.66D-05 1.02D-05 1.12D-06 35.6 + d= 0,ls=0.0,diis 5 -390.2138643191 -1.67D-05 1.02D-05 1.12D-06 13.0 8.96D-06 9.41D-07 - Alternative 1 - -atmefc- energy = 0.367738367264 - -elcefc- energy = -0.465622573274 - -efcefc- energy = 0.048942103005 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048942103005 - -allefc- energy = -0.097884206010 -0.097884206010 - -ecos - energy = 0.416680470269 - Alternative 2 - -atmefc- energy = 0.367738367264 - -elcefc- energy = -0.465622573274 - -allefc- energy = -0.097884206010 - -solnrg- energy = -0.048942103005 - -ecos - energy = 0.416680470269 - d= 0,ls=0.0,diis 6 -390.2138618693 -5.26D-07 1.48D-06 1.85D-08 35.8 + d= 0,ls=0.0,diis 6 -390.2138648450 -5.26D-07 1.48D-06 1.85D-08 13.1 1.66D-06 1.97D-08 - Total DFT energy = -390.213861869311 - One electron energy = -877.877739558473 - Coulomb energy = 361.408736267684 - Exchange-Corr. energy = -43.337637521947 - Nuclear repulsion energy = 169.176098473156 + Total DFT energy = -390.213864844987 + One electron energy = -877.877356013704 + Coulomb energy = 361.408537621322 + Exchange-Corr. energy = -43.337627736147 + Nuclear repulsion energy = 169.175908226686 - COSMO energy = 0.416680470269 + COSMO energy = 0.416673056856 - Numeric. integr. density = 40.999998655967 + Numeric. integr. density = 41.000002939035 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168341022644 - sol phase energy = -390.213861869311 - (electrostatic) solvation energy = 0.045520846667 ( 28.56 kcal/mol) - + gas phase energy = -390.168344527797 + sol phase energy = -390.213864844987 + (electrostatic) solvation energy = 0.045520317191 ( 28.56 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.4D-23, -2.2D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -2.3D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909415D+01 Symmetry=b2 - MO Center= -4.0D-18, 2.4D-10, -4.0D-03, r^2= 1.3D+00 + MO Center= -3.0D-35, -6.8D-17, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703709 2 O s 33 -0.703709 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909408D+01 Symmetry=a1 - MO Center= 1.4D-28, -2.4D-10, -4.0D-03, r^2= 1.3D+00 + MO Center= -5.4D-21, -4.3D-16, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027556D+01 Symmetry=a1 - MO Center= 1.5D-20, -2.6D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.5D-20, -1.1D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995136 4 C s 48 0.036601 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.019456D+01 Symmetry=a1 - MO Center= 8.9D-21, 5.0D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 2.2D-21, -5.4D-19, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994985 5 C s 62 0.035523 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 - MO Center= 1.3D-17, -2.5D-18, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182232D+00 Symmetry=a1 + MO Center= -1.3D-17, 1.2D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026780 1 Na s 1 -0.246127 1 Na s - + 2 1.026779 1 Na s 1 -0.246127 1 Na s + Vector 7 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=a1 - MO Center= -6.1D-13, 1.5D-15, -2.0D+00, r^2= 3.3D-01 + MO Center= 5.1D-13, -7.0D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983711 1 Na pz 24 0.041112 2 O s - 38 0.041112 3 O s 20 0.036200 2 O s + 5 0.983711 1 Na pz 24 0.041111 2 O s + 38 0.041111 3 O s 20 0.036200 2 O s 34 0.036200 3 O s 48 0.028884 4 C s - - Vector 8 Occ=1.000000D+00 E=-1.114984D+00 Symmetry=b1 - MO Center= 6.1D-13, -9.3D-18, -2.0D+00, r^2= 2.4D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114983D+00 Symmetry=b1 + MO Center= -5.1D-13, 3.0D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996054 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.114034D+00 Symmetry=b2 - MO Center= -7.1D-17, -1.0D-15, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114033D+00 Symmetry=b2 + MO Center= -2.6D-17, 3.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995036 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023972D+00 Symmetry=a1 - MO Center= -1.0D-16, 1.7D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023968D+00 Symmetry=a1 + MO Center= -2.7D-17, -3.7D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280365 2 O s 34 0.280365 3 O s - 24 0.273490 2 O s 38 0.273490 3 O s - 48 0.255955 4 C s 5 -0.153592 1 Na pz - 47 -0.133367 4 C s 19 -0.129604 2 O s - 33 -0.129604 3 O s 22 0.098652 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.330209D-01 Symmetry=b2 - MO Center= -1.9D-15, -1.6D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.280366 2 O s 34 0.280366 3 O s + 24 0.273492 2 O s 38 0.273492 3 O s + 48 0.255954 4 C s 5 -0.153592 1 Na pz + 47 -0.133366 4 C s 19 -0.129605 2 O s + 33 -0.129605 3 O s 22 0.098652 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.330189D-01 Symmetry=b2 + MO Center= -8.1D-16, 2.8D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337171 2 O s 38 -0.337171 3 O s - 20 0.331736 2 O s 34 -0.331736 3 O s - 50 -0.255754 4 C py 19 -0.151904 2 O s - 33 0.151904 3 O s 22 0.076064 2 O py - 36 0.076064 3 O py 23 0.050869 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.156636D-01 Symmetry=a1 - MO Center= -1.2D-16, 4.7D-17, 1.7D+00, r^2= 1.3D+00 + 24 0.337173 2 O s 38 -0.337173 3 O s + 20 0.331737 2 O s 34 -0.331737 3 O s + 50 -0.255749 4 C py 19 -0.151905 2 O s + 33 0.151905 3 O s 22 0.076063 2 O py + 36 0.076063 3 O py 23 0.050868 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.156646D-01 Symmetry=a1 + MO Center= -6.6D-17, 6.0D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.376869 5 C s 66 0.373975 5 C s - 51 0.213156 4 C pz 61 -0.191785 5 C s - 48 0.121792 4 C s 75 0.120415 6 H s - 77 0.120415 7 H s 24 -0.114545 2 O s - 38 -0.114545 3 O s 20 -0.096500 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.114744D-01 Symmetry=a1 - MO Center= -5.7D-17, -2.6D-15, 1.2D+00, r^2= 2.7D+00 + 51 0.213154 4 C pz 61 -0.191785 5 C s + 48 0.121794 4 C s 75 0.120415 6 H s + 77 0.120415 7 H s 24 -0.114546 2 O s + 38 -0.114546 3 O s 20 -0.096501 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.114759D-01 Symmetry=a1 + MO Center= 7.8D-19, 4.3D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.313381 5 C pz 48 -0.269790 4 C s - 52 -0.237360 4 C s 24 0.218890 2 O s - 38 0.218890 3 O s 20 0.142854 2 O s - 34 0.142854 3 O s 66 0.134994 5 C s + 65 0.313380 5 C pz 48 -0.269792 4 C s + 52 -0.237364 4 C s 24 0.218891 2 O s + 38 0.218891 3 O s 20 0.142855 2 O s + 34 0.142855 3 O s 66 0.134994 5 C s 75 0.133621 6 H s 77 0.133621 7 H s - - Vector 14 Occ=1.000000D+00 E=-4.446786D-01 Symmetry=b2 - MO Center= 1.3D-32, 2.3D-15, 1.4D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446793D-01 Symmetry=b2 + MO Center= 1.8D-31, 7.5D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377362 5 C py 50 0.213728 4 C py - 75 -0.182411 6 H s 77 0.182411 7 H s - 68 0.173552 5 C py 23 -0.164101 2 O pz - 37 0.164101 3 O pz 24 0.161449 2 O s - 38 -0.161449 3 O s 22 -0.120819 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.348431D-01 Symmetry=a1 - MO Center= -1.5D-15, 9.8D-16, 5.2D-01, r^2= 2.4D+00 + 64 0.377365 5 C py 50 0.213726 4 C py + 75 -0.182412 6 H s 77 0.182412 7 H s + 68 0.173553 5 C py 23 -0.164098 2 O pz + 37 0.164098 3 O pz 24 0.161446 2 O s + 38 -0.161446 3 O s 22 -0.120817 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.348426D-01 Symmetry=a1 + MO Center= -2.2D-18, -2.8D-16, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342008 4 C pz 22 -0.304382 2 O py - 36 0.304382 3 O py 65 -0.234518 5 C pz - 24 0.205543 2 O s 38 0.205543 3 O s - 26 -0.177323 2 O py 40 0.177323 3 O py - 69 -0.128300 5 C pz 20 0.113314 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.057111D-01 Symmetry=b1 - MO Center= 1.6D-15, -3.6D-15, 4.2D-01, r^2= 1.7D+00 + 51 0.342010 4 C pz 22 -0.304381 2 O py + 36 0.304381 3 O py 65 -0.234522 5 C pz + 24 0.205540 2 O s 38 0.205540 3 O s + 26 -0.177322 2 O py 40 0.177322 3 O py + 69 -0.128302 5 C pz 20 0.113312 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.057090D-01 Symmetry=b1 + MO Center= 4.6D-17, 9.1D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365573 4 C px 21 0.302978 2 O px - 35 0.302978 3 O px 25 0.187218 2 O px - 39 0.187218 3 O px 53 0.187990 4 C px - 63 0.173599 5 C px 67 0.105555 5 C px - + 49 0.365572 4 C px 21 0.302977 2 O px + 35 0.302977 3 O px 25 0.187218 2 O px + 39 0.187218 3 O px 53 0.187991 4 C px + 63 0.173602 5 C px 67 0.105557 5 C px + Vector 17 Occ=1.000000D+00 E=-3.877207D-01 Symmetry=b2 - MO Center= -2.9D-16, 1.4D-15, 8.0D-01, r^2= 3.1D+00 + MO Center= -1.3D-16, 8.7D-16, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.298705 4 C py 64 -0.268326 5 C py - 22 -0.254960 2 O py 36 -0.254960 3 O py - 23 -0.193891 2 O pz 37 0.193891 3 O pz - 75 0.154914 6 H s 77 -0.154914 7 H s - 26 -0.153473 2 O py 40 -0.153473 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.652252D-01 Symmetry=a1 - MO Center= 1.1D-16, 1.4D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.298707 4 C py 64 -0.268322 5 C py + 22 -0.254962 2 O py 36 -0.254962 3 O py + 23 -0.193892 2 O pz 37 0.193892 3 O pz + 75 0.154912 6 H s 77 -0.154912 7 H s + 26 -0.153474 2 O py 40 -0.153474 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.652256D-01 Symmetry=a1 + MO Center= -8.1D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403725 2 O pz 37 0.403725 3 O pz - 27 0.281550 2 O pz 41 0.281550 3 O pz - 65 0.238728 5 C pz 66 -0.232392 5 C s - 6 -0.182515 1 Na s 51 -0.128281 4 C pz - 69 0.109454 5 C pz 76 0.100533 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.624039D-01 Symmetry=a2 - MO Center= 2.3D-15, 1.1D-14, 7.6D-03, r^2= 1.8D+00 + 23 0.403726 2 O pz 37 0.403726 3 O pz + 27 0.281551 2 O pz 41 0.281551 3 O pz + 65 0.238724 5 C pz 66 -0.232389 5 C s + 6 -0.182515 1 Na s 51 -0.128279 4 C pz + 69 0.109451 5 C pz 76 0.100532 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.624042D-01 Symmetry=a2 + MO Center= 3.4D-15, -5.4D-15, 7.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456684 2 O px 35 -0.456684 3 O px 25 0.356786 2 O px 39 -0.356786 3 O px - 56 -0.040926 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414651D-01 Symmetry=b2 - MO Center= -2.2D-16, -1.7D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040925 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414663D-01 Symmetry=b2 + MO Center= -2.5D-15, -1.5D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336213 2 O pz 37 0.336213 3 O pz - 22 0.321184 2 O py 36 0.321184 3 O py - 26 0.259144 2 O py 40 0.259144 3 O py + 22 0.321183 2 O py 36 0.321183 3 O py + 26 0.259143 2 O py 40 0.259143 3 O py 27 -0.228166 2 O pz 41 0.228166 3 O pz - 54 0.148875 4 C py 64 -0.074383 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.314066D-01 Symmetry=b1 - MO Center= -1.0D-16, -8.3D-15, 1.6D+00, r^2= 1.9D+00 + 54 0.148873 4 C py 64 -0.074382 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.314074D-01 Symmetry=b1 + MO Center= 2.1D-17, 4.5D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549736 5 C px 67 0.470024 5 C px - 21 -0.208352 2 O px 35 -0.208352 3 O px - 25 -0.155933 2 O px 39 -0.155933 3 O px - 7 -0.044012 1 Na px 59 -0.031778 4 C d 1 - 49 0.030594 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.116987D-03 Symmetry=a1 - MO Center= 3.7D-15, 4.1D-15, -2.3D+00, r^2= 9.0D+00 + 63 0.549734 5 C px 67 0.470022 5 C px + 21 -0.208354 2 O px 35 -0.208354 3 O px + 25 -0.155935 2 O px 39 -0.155935 3 O px + 7 -0.044013 1 Na px 59 -0.031778 4 C d 1 + 49 0.030595 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.116950D-03 Symmetry=a1 + MO Center= 5.0D-15, -1.3D-13, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141916 1 Na s 2 -0.199625 1 Na s - 66 -0.189333 5 C s 24 -0.130590 2 O s - 38 -0.130590 3 O s 9 -0.111154 1 Na pz - 6 -0.093110 1 Na s 23 0.067490 2 O pz - 37 0.067490 3 O pz 20 -0.059477 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857602D-02 Symmetry=b1 - MO Center= -3.3D-15, 5.0D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141920 1 Na s 2 -0.199624 1 Na s + 66 -0.189334 5 C s 24 -0.130592 2 O s + 38 -0.130592 3 O s 9 -0.111154 1 Na pz + 6 -0.093115 1 Na s 23 0.067489 2 O pz + 37 0.067489 3 O pz 20 -0.059478 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857601D-02 Symmetry=b1 + MO Center= -4.9D-15, -1.5D-17, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022718 1 Na px 49 -0.150177 4 C px - 53 -0.149664 4 C px 3 -0.058906 1 Na px - 67 0.052203 5 C px 7 -0.030179 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916757D-02 Symmetry=b2 - MO Center= 4.3D-17, -4.3D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022716 1 Na px 49 -0.150184 4 C px + 53 -0.149671 4 C px 3 -0.058906 1 Na px + 67 0.052207 5 C px 7 -0.030179 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916759D-02 Symmetry=b2 + MO Center= 6.3D-17, 1.3D-13, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086561 1 Na py 24 0.112660 2 O s - 38 -0.112660 3 O s 8 -0.090312 1 Na py - 50 0.052856 4 C py 26 -0.050134 2 O py - 40 -0.050134 3 O py 4 -0.049044 1 Na py - 20 0.047961 2 O s 22 -0.047730 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.526180D-02 Symmetry=a1 - MO Center= -8.2D-16, -1.7D-16, -1.7D+00, r^2= 1.6D+01 + 12 1.086563 1 Na py 24 0.112662 2 O s + 38 -0.112662 3 O s 8 -0.090313 1 Na py + 50 0.052857 4 C py 26 -0.050134 2 O py + 40 -0.050134 3 O py 4 -0.049043 1 Na py + 20 0.047962 2 O s 22 -0.047730 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.526164D-02 Symmetry=a1 + MO Center= -2.2D-18, -2.2D-16, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224640 1 Na pz 10 0.454212 1 Na s - 6 -0.356165 1 Na s 66 -0.248824 5 C s - 9 -0.231277 1 Na pz 24 -0.178211 2 O s - 38 -0.178211 3 O s 55 -0.112372 4 C pz - 52 -0.097881 4 C s 76 0.093730 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.311683D-02 Symmetry=b1 - MO Center= -1.3D-16, -2.7D-16, 5.3D-01, r^2= 2.6D+00 + 13 1.224640 1 Na pz 10 0.454211 1 Na s + 6 -0.356166 1 Na s 66 -0.248824 5 C s + 9 -0.231279 1 Na pz 24 -0.178213 2 O s + 38 -0.178213 3 O s 55 -0.112378 4 C pz + 52 -0.097875 4 C s 76 0.093729 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.311215D-02 Symmetry=b1 + MO Center= 1.0D-14, -3.9D-16, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635785 4 C px 49 0.576054 4 C px - 67 -0.356387 5 C px 25 -0.342115 2 O px - 39 -0.342115 3 O px 21 -0.298537 2 O px - 35 -0.298537 3 O px 11 0.247992 1 Na px - 63 -0.230198 5 C px 7 -0.152392 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325262D-01 Symmetry=a1 - MO Center= 8.2D-16, 6.7D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635776 4 C px 49 0.576052 4 C px + 67 -0.356386 5 C px 25 -0.342110 2 O px + 39 -0.342110 3 O px 21 -0.298536 2 O px + 35 -0.298536 3 O px 11 0.247998 1 Na px + 63 -0.230200 5 C px 7 -0.152382 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325266D-01 Symmetry=a1 + MO Center= -6.2D-15, 1.6D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980739 1 Na s 10 -1.705472 1 Na s - 9 -0.422746 1 Na pz 13 0.369643 1 Na pz - 66 0.130399 5 C s 76 -0.093269 6 H s - 78 -0.093269 7 H s 5 0.075576 1 Na pz - 23 0.074822 2 O pz 37 0.074822 3 O pz - + 6 1.980733 1 Na s 10 -1.705467 1 Na s + 9 -0.422757 1 Na pz 13 0.369648 1 Na pz + 66 0.130404 5 C s 76 -0.093269 6 H s + 78 -0.093269 7 H s 5 0.075578 1 Na pz + 23 0.074823 2 O pz 37 0.074823 3 O pz + Vector 28 Occ=0.000000D+00 E= 1.503467D-01 Symmetry=a1 - MO Center= -2.2D-16, -2.1D-14, 2.4D+00, r^2= 4.6D+00 + MO Center= -6.6D-16, 7.0D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.827164 5 C s 76 -1.409401 6 H s - 78 -1.409401 7 H s 69 0.691194 5 C pz + 66 1.827171 5 C s 76 -1.409403 6 H s + 78 -1.409403 7 H s 69 0.691191 5 C pz 10 0.377938 1 Na s 13 0.252429 1 Na pz - 65 0.245650 5 C pz 6 -0.228545 1 Na s - 62 0.175238 5 C s 61 -0.121314 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678479D-01 Symmetry=b2 - MO Center= 1.0D-17, 1.2D-14, 9.4D-01, r^2= 9.5D+00 + 65 0.245648 5 C pz 6 -0.228542 1 Na s + 62 0.175239 5 C s 61 -0.121314 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678475D-01 Symmetry=b2 + MO Center= 9.2D-17, 1.9D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.267990 6 H s 78 -1.267990 7 H s - 68 1.153110 5 C py 8 0.851813 1 Na py - 12 -0.485187 1 Na py 64 0.333000 5 C py - 54 -0.151744 4 C py 4 -0.134406 1 Na py - 50 0.106302 4 C py 24 0.067118 2 O s - + 76 1.268003 6 H s 78 -1.268003 7 H s + 68 1.153119 5 C py 8 0.851796 1 Na py + 12 -0.485176 1 Na py 64 0.333002 5 C py + 54 -0.151735 4 C py 4 -0.134403 1 Na py + 50 0.106308 4 C py 24 0.067125 2 O s + Vector 30 Occ=0.000000D+00 E= 1.771898D-01 Symmetry=b1 - MO Center= -4.6D-16, -7.7D-17, -2.0D+00, r^2= 7.8D+00 + MO Center= -1.6D-15, 2.0D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380638 1 Na px 11 -0.861970 1 Na px - 3 -0.222582 1 Na px 25 -0.092897 2 O px - 39 -0.092897 3 O px 21 -0.089805 2 O px - 35 -0.089805 3 O px 53 0.060264 4 C px - 63 0.040635 5 C px 49 0.027953 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994429D-01 Symmetry=b2 - MO Center= 1.5D-16, 6.8D-15, -4.9D-01, r^2= 1.1D+01 + 7 1.380640 1 Na px 11 -0.861971 1 Na px + 3 -0.222582 1 Na px 25 -0.092895 2 O px + 39 -0.092895 3 O px 21 -0.089803 2 O px + 35 -0.089803 3 O px 53 0.060255 4 C px + 63 0.040637 5 C px 49 0.027947 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994433D-01 Symmetry=b2 + MO Center= -6.5D-16, 2.6D-15, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.165142 1 Na py 76 -1.026133 6 H s - 78 1.026133 7 H s 68 -0.908363 5 C py - 12 -0.698689 1 Na py 64 -0.273908 5 C py - 4 -0.176180 1 Na py 54 0.169061 4 C py + 8 1.165158 1 Na py 76 -1.026113 6 H s + 78 1.026113 7 H s 68 -0.908343 5 C py + 12 -0.698696 1 Na py 64 -0.273902 5 C py + 4 -0.176182 1 Na py 54 0.169052 4 C py 24 0.162799 2 O s 38 -0.162799 3 O s - + Vector 32 Occ=0.000000D+00 E= 2.326378D-01 Symmetry=a1 - MO Center= -4.0D-16, -7.3D-15, -1.0D+00, r^2= 8.1D+00 + MO Center= -8.7D-16, -1.0D-14, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.485826 1 Na pz 52 1.271692 4 C s - 66 -1.194417 5 C s 69 0.893270 5 C pz - 6 0.887687 1 Na s 55 0.854546 4 C pz - 13 -0.732730 1 Na pz 10 -0.503445 1 Na s - 24 -0.332628 2 O s 38 -0.332628 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.807514D-01 Symmetry=a1 - MO Center= 1.4D-17, -1.3D-16, 9.6D-01, r^2= 5.3D+00 + 9 1.485808 1 Na pz 52 1.271790 4 C s + 66 -1.194463 5 C s 69 0.893325 5 C pz + 6 0.887698 1 Na s 55 0.854575 4 C pz + 13 -0.732724 1 Na pz 10 -0.503457 1 Na s + 24 -0.332647 2 O s 38 -0.332647 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.807489D-01 Symmetry=a1 + MO Center= -2.0D-15, -1.3D-16, 9.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.933758 4 C s 69 1.940352 5 C pz - 66 -1.533720 5 C s 55 1.154843 4 C pz - 9 -0.652175 1 Na pz 6 -0.382763 1 Na s - 76 -0.369444 6 H s 78 -0.369444 7 H s - 27 -0.355626 2 O pz 41 -0.355626 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.716382D-01 Symmetry=a1 - MO Center= 2.0D-16, -6.0D-14, -4.6D-02, r^2= 3.7D+00 + 52 2.933693 4 C s 69 1.940276 5 C pz + 66 -1.533620 5 C s 55 1.154752 4 C pz + 9 -0.652238 1 Na pz 6 -0.382806 1 Na s + 76 -0.369447 6 H s 78 -0.369447 7 H s + 27 -0.355624 2 O pz 41 -0.355624 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.716319D-01 Symmetry=a1 + MO Center= -4.9D-15, -8.3D-14, -4.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.945748 4 C pz 52 -1.418456 4 C s - 24 1.035304 2 O s 38 1.035304 3 O s - 66 -1.037968 5 C s 69 1.006210 5 C pz - 26 0.764934 2 O py 40 -0.764934 3 O py - 51 0.416914 4 C pz 10 0.303252 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.829601D-01 Symmetry=b2 - MO Center= 4.2D-17, 7.5D-14, 6.1D-01, r^2= 4.7D+00 + 55 1.945768 4 C pz 52 -1.418277 4 C s + 24 1.035252 2 O s 38 1.035252 3 O s + 66 -1.038023 5 C s 69 1.006296 5 C pz + 26 0.764921 2 O py 40 -0.764921 3 O py + 51 0.416951 4 C pz 10 0.303249 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.829575D-01 Symmetry=b2 + MO Center= -7.2D-17, 9.8D-14, 6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585791 4 C py 24 1.554141 2 O s - 38 -1.554141 3 O s 68 -0.991923 5 C py - 76 -0.777828 6 H s 78 0.777828 7 H s - 26 0.495658 2 O py 40 0.495658 3 O py - 27 0.465811 2 O pz 41 -0.465811 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133580D-01 Symmetry=a2 - MO Center= -2.2D-16, 1.0D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.585751 4 C py 24 1.554109 2 O s + 38 -1.554109 3 O s 68 -0.991924 5 C py + 76 -0.777840 6 H s 78 0.777840 7 H s + 26 0.495662 2 O py 40 0.495662 3 O py + 27 0.465808 2 O pz 41 -0.465808 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133583D-01 Symmetry=a2 + MO Center= 8.0D-16, -8.2D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996818 1 Na d -2 21 0.094632 2 O px - 35 -0.094632 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.169316D-01 Symmetry=b1 - MO Center= -3.1D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996819 1 Na d -2 21 0.094633 2 O px + 35 -0.094633 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.169323D-01 Symmetry=b1 + MO Center= 1.0D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961906 1 Na d 1 53 -0.249671 4 C px - 49 0.219988 4 C px 21 0.137790 2 O px - 35 0.137790 3 O px 25 0.096257 2 O px - 39 0.096257 3 O px 67 0.073916 5 C px - 63 -0.035033 5 C px 31 -0.029227 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200941D-01 Symmetry=a1 - MO Center= 3.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961908 1 Na d 1 53 -0.249664 4 C px + 49 0.219990 4 C px 21 0.137789 2 O px + 35 0.137789 3 O px 25 0.096258 2 O px + 39 0.096258 3 O px 67 0.073914 5 C px + 63 -0.035034 5 C px 31 -0.029227 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200937D-01 Symmetry=a1 + MO Center= 4.0D-15, -4.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922733 1 Na d 2 55 0.731329 4 C pz - 69 0.684600 5 C pz 66 -0.539787 5 C s - 24 0.326521 2 O s 38 0.326521 3 O s - 51 0.254222 4 C pz 26 0.245327 2 O py - 40 -0.245327 3 O py 16 0.242556 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.373696D-01 Symmetry=b2 - MO Center= 2.6D-17, -2.3D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922742 1 Na d 2 55 0.731223 4 C pz + 69 0.684564 5 C pz 66 -0.539744 5 C s + 24 0.326445 2 O s 38 0.326445 3 O s + 51 0.254203 4 C pz 26 0.245274 2 O py + 40 -0.245274 3 O py 16 0.242576 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.373720D-01 Symmetry=b2 + MO Center= -2.3D-16, -2.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157032 1 Na d -1 54 -1.021459 4 C py - 8 0.408509 1 Na py 27 -0.405782 2 O pz - 41 0.405782 3 O pz 24 -0.268374 2 O s - 38 0.268374 3 O s 23 -0.246190 2 O pz - 37 0.246190 3 O pz 76 0.229978 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.383883D-01 Symmetry=b1 - MO Center= 1.1D-16, 8.0D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.157045 1 Na d -1 54 -1.021354 4 C py + 8 0.408528 1 Na py 27 -0.405778 2 O pz + 41 0.405778 3 O pz 24 -0.268306 2 O s + 38 0.268306 3 O s 23 -0.246192 2 O pz + 37 0.246192 3 O pz 76 0.229970 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.383880D-01 Symmetry=b1 + MO Center= -6.5D-16, -1.1D-16, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015450 5 C px 63 0.981159 5 C px - 49 0.362190 4 C px 53 -0.244100 4 C px - 11 0.148425 1 Na px 17 -0.090029 1 Na d 1 + 67 -1.015452 5 C px 63 0.981160 5 C px + 49 0.362189 4 C px 53 -0.244096 4 C px + 11 0.148426 1 Na px 17 -0.090028 1 Na d 1 7 -0.062347 1 Na px 21 0.048683 2 O px 35 0.048683 3 O px 73 0.028042 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.616025D-01 Symmetry=a1 - MO Center= -2.8D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.616038D-01 Symmetry=a1 + MO Center= -3.1D-17, 2.8D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.090348 1 Na d 0 9 0.954422 1 Na pz - 69 0.818928 5 C pz 6 0.725347 1 Na s - 55 0.570801 4 C pz 48 -0.407518 4 C s - 18 -0.362462 1 Na d 2 52 0.300595 4 C s - 66 -0.296120 5 C s 27 0.291524 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.851197D-01 Symmetry=a1 - MO Center= -6.2D-17, 6.3D-15, 1.7D+00, r^2= 2.8D+00 + 16 1.090340 1 Na d 0 9 0.954440 1 Na pz + 69 0.819011 5 C pz 6 0.725377 1 Na s + 55 0.570827 4 C pz 48 -0.407536 4 C s + 18 -0.362471 1 Na d 2 52 0.300748 4 C s + 66 -0.296144 5 C s 27 0.291514 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.851174D-01 Symmetry=a1 + MO Center= 3.4D-15, 4.5D-15, 1.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.439974 5 C pz 52 1.074355 4 C s - 65 -0.820993 5 C pz 51 -0.596716 4 C pz - 55 0.587099 4 C pz 75 -0.302618 6 H s - 77 -0.302618 7 H s 16 -0.227475 1 Na d 0 - 66 -0.193808 5 C s 76 -0.141274 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424159D-01 Symmetry=b2 - MO Center= -6.0D-17, 1.9D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.439944 5 C pz 52 1.074256 4 C s + 65 -0.820989 5 C pz 51 -0.596715 4 C pz + 55 0.587095 4 C pz 75 -0.302604 6 H s + 77 -0.302604 7 H s 16 -0.227532 1 Na d 0 + 66 -0.193813 5 C s 76 -0.141273 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424071D-01 Symmetry=b2 + MO Center= -1.7D-16, -4.7D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.196246 4 C py 50 -1.046985 4 C py - 24 0.433949 2 O s 38 -0.433949 3 O s - 22 -0.252175 2 O py 36 -0.252175 3 O py - 68 0.252259 5 C py 76 0.217592 6 H s - 78 -0.217592 7 H s 57 -0.131844 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.642952D-01 Symmetry=b1 - MO Center= -3.5D-16, -6.2D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.196322 4 C py 50 -1.046979 4 C py + 24 0.433984 2 O s 38 -0.433984 3 O s + 22 -0.252173 2 O py 36 -0.252173 3 O py + 68 0.252240 5 C py 76 0.217568 6 H s + 78 -0.217568 7 H s 57 -0.131838 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.642963D-01 Symmetry=b1 + MO Center= 6.6D-15, -9.9D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.650567 4 C px 49 -0.916114 4 C px - 67 -0.902189 5 C px 63 0.380356 5 C px - 17 0.372666 1 Na d 1 25 -0.205109 2 O px - 39 -0.205109 3 O px 7 -0.169009 1 Na px - 28 -0.050340 2 O d -2 42 0.050340 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866509D-01 Symmetry=a1 - MO Center= 2.0D-16, -2.4D-14, 1.3D+00, r^2= 3.2D+00 + 53 1.650566 4 C px 49 -0.916117 4 C px + 67 -0.902187 5 C px 63 0.380354 5 C px + 17 0.372668 1 Na d 1 25 -0.205107 2 O px + 39 -0.205107 3 O px 7 -0.169012 1 Na px + 28 -0.050339 2 O d -2 42 0.050339 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866493D-01 Symmetry=a1 + MO Center= -6.5D-15, -3.3D-15, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.307835 4 C s 66 0.986731 5 C s - 48 -0.956593 4 C s 62 -0.920810 5 C s - 75 -0.426068 6 H s 77 -0.426068 7 H s - 65 0.318929 5 C pz 10 -0.274075 1 Na s - 16 -0.263218 1 Na d 0 13 -0.253369 1 Na pz - + 52 1.307883 4 C s 66 0.986737 5 C s + 48 -0.956590 4 C s 62 -0.920812 5 C s + 75 -0.426071 6 H s 77 -0.426071 7 H s + 65 0.318917 5 C pz 10 -0.274080 1 Na s + 16 -0.263229 1 Na d 0 13 -0.253372 1 Na pz + Vector 46 Occ=0.000000D+00 E= 8.311402D-01 Symmetry=b2 - MO Center= -1.3D-17, 4.2D-15, 2.0D+00, r^2= 3.0D+00 + MO Center= -5.0D-16, 1.7D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.598052 5 C py 54 -2.547351 4 C py - 76 1.980233 6 H s 78 -1.980233 7 H s - 64 -1.152687 5 C py 24 -1.127892 2 O s - 38 1.127892 3 O s 27 -0.401550 2 O pz - 41 0.401550 3 O pz 26 -0.335414 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.940921D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.5D-15, 6.3D-01, r^2= 4.3D+00 + 68 3.598054 5 C py 54 -2.547343 4 C py + 76 1.980243 6 H s 78 -1.980243 7 H s + 64 -1.152687 5 C py 24 -1.127879 2 O s + 38 1.127879 3 O s 27 -0.401553 2 O pz + 41 0.401553 3 O pz 26 -0.335418 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.940957D-01 Symmetry=a1 + MO Center= 1.6D-15, 4.6D-15, 6.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.611699 4 C s 55 -2.069052 4 C pz - 48 -1.187348 4 C s 9 -1.158357 1 Na pz - 24 -1.099307 2 O s 38 -1.099307 3 O s - 6 -0.936711 1 Na s 16 -0.761063 1 Na d 0 - 66 0.741071 5 C s 76 -0.636560 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.352526D-01 Symmetry=a1 - MO Center= -4.6D-18, -3.2D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.611728 4 C s 55 -2.068947 4 C pz + 48 -1.187362 4 C s 9 -1.158367 1 Na pz + 24 -1.099264 2 O s 38 -1.099264 3 O s + 6 -0.936725 1 Na s 16 -0.761059 1 Na d 0 + 66 0.741093 5 C s 76 -0.636606 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.352530D-01 Symmetry=a1 + MO Center= -8.9D-16, -5.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.061882 4 C pz 69 1.380008 5 C pz - 62 -1.148195 5 C s 76 -1.138020 6 H s - 78 -1.138020 7 H s 9 0.955908 1 Na pz - 6 0.823192 1 Na s 24 0.672551 2 O s - 38 0.672551 3 O s 16 0.661442 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.394184D-01 Symmetry=b2 - MO Center= -1.5D-15, 2.7D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.062066 4 C pz 69 1.380040 5 C pz + 62 -1.148140 5 C s 76 -1.137977 6 H s + 78 -1.137977 7 H s 9 0.956013 1 Na pz + 6 0.823295 1 Na s 24 0.672568 2 O s + 38 0.672568 3 O s 16 0.661504 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.394211D-01 Symmetry=b2 + MO Center= -4.3D-16, 4.4D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.784251 4 C py 26 0.915330 2 O py - 40 0.915330 3 O py 24 0.810447 2 O s - 38 -0.810447 3 O s 68 -0.698745 5 C py - 75 -0.540425 6 H s 77 0.540425 7 H s - 27 0.499621 2 O pz 41 -0.499621 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567110D-01 Symmetry=a1 - MO Center= -5.9D-18, 6.5D-14, 4.6D-02, r^2= 4.2D+00 + 54 1.784263 4 C py 26 0.915325 2 O py + 40 0.915325 3 O py 24 0.810426 2 O s + 38 -0.810426 3 O s 68 -0.698770 5 C py + 75 -0.540426 6 H s 77 0.540426 7 H s + 27 0.499616 2 O pz 41 -0.499616 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567106D-01 Symmetry=a1 + MO Center= -2.8D-15, 8.9D-14, 4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.441874 4 C s 66 -2.121145 5 C s - 26 -1.033758 2 O py 40 1.033758 3 O py - 55 0.800106 4 C pz 62 0.627829 5 C s - 69 0.619838 5 C pz 22 0.576179 2 O py - 36 -0.576179 3 O py 24 -0.428543 2 O s - - Vector 51 Occ=0.000000D+00 E= 9.835676D-01 Symmetry=a2 - MO Center= 1.4D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.441903 4 C s 66 -2.121227 5 C s + 26 -1.033765 2 O py 40 1.033765 3 O py + 55 0.800002 4 C pz 62 0.627905 5 C s + 69 0.619791 5 C pz 22 0.576177 2 O py + 36 -0.576177 3 O py 24 -0.428556 2 O s + + Vector 51 Occ=0.000000D+00 E= 9.835671D-01 Symmetry=a2 + MO Center= -6.5D-16, -1.6D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803419 2 O px 39 -0.803419 3 O px - 21 -0.676817 2 O px 35 0.676817 3 O px - 14 0.215514 1 Na d -2 70 -0.050949 5 C d -2 - 28 -0.031497 2 O d -2 42 -0.031497 3 O d -2 - + 25 0.803417 2 O px 39 -0.803417 3 O px + 21 -0.676818 2 O px 35 0.676818 3 O px + 14 0.215517 1 Na d -2 70 -0.050949 5 C d -2 + 28 -0.031495 2 O d -2 42 -0.031495 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.081744D+00 Symmetry=b2 - MO Center= 2.6D-16, 6.5D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= 1.5D-15, 3.1D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.353738 4 C py 68 -1.723867 5 C py - 24 0.902579 2 O s 38 -0.902579 3 O s - 75 -0.610822 6 H s 77 0.610822 7 H s - 26 -0.473814 2 O py 40 -0.473814 3 O py - 22 0.407270 2 O py 36 0.407270 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093127D+00 Symmetry=a1 - MO Center= -1.6D-16, -7.8D-14, 1.2D+00, r^2= 3.9D+00 + 54 2.353726 4 C py 68 -1.723869 5 C py + 24 0.902570 2 O s 38 -0.902570 3 O s + 75 -0.610819 6 H s 77 0.610819 7 H s + 26 -0.473808 2 O py 40 -0.473808 3 O py + 22 0.407272 2 O py 36 0.407272 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093124D+00 Symmetry=a1 + MO Center= -5.5D-15, -4.0D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.467162 5 C s 55 -4.911374 4 C pz - 52 -3.263337 4 C s 69 -1.961013 5 C pz - 62 -1.465182 5 C s 48 1.049452 4 C s - 9 -0.851126 1 Na pz 6 -0.782050 1 Na s - 26 -0.702827 2 O py 40 0.702827 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109372D+00 Symmetry=b1 - MO Center= 1.3D-16, 1.9D-14, -2.4D-02, r^2= 3.1D+00 + 66 6.467113 5 C s 55 -4.911318 4 C pz + 52 -3.263230 4 C s 69 -1.960989 5 C pz + 62 -1.465191 5 C s 48 1.049436 4 C s + 9 -0.851144 1 Na pz 6 -0.782074 1 Na s + 26 -0.702841 2 O py 40 0.702841 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109370D+00 Symmetry=b1 + MO Center= 4.6D-15, 1.7D-14, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059137 2 O px 39 1.059137 3 O px - 53 -0.825357 4 C px 21 -0.662196 2 O px - 35 -0.662196 3 O px 17 0.262550 1 Na d 1 - 7 -0.199418 1 Na px 67 0.146386 5 C px - 49 0.111545 4 C px 73 -0.065111 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178619D+00 Symmetry=a1 - MO Center= 7.8D-18, -1.2D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.059131 2 O px 39 1.059131 3 O px + 53 -0.825338 4 C px 21 -0.662195 2 O px + 35 -0.662195 3 O px 17 0.262550 1 Na d 1 + 7 -0.199421 1 Na px 67 0.146381 5 C px + 49 0.111542 4 C px 73 -0.065110 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178618D+00 Symmetry=a1 + MO Center= 5.0D-16, -1.5D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.843860 4 C s 27 -1.248820 2 O pz - 41 -1.248820 3 O pz 6 -0.888962 1 Na s - 9 -0.852032 1 Na pz 24 -0.698578 2 O s - 38 -0.698578 3 O s 23 0.603726 2 O pz - 37 0.603726 3 O pz 55 -0.529980 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326338D+00 Symmetry=b2 - MO Center= -1.3D-17, 1.3D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.843930 4 C s 27 -1.248824 2 O pz + 41 -1.248824 3 O pz 6 -0.888939 1 Na s + 9 -0.851996 1 Na pz 24 -0.698533 2 O s + 38 -0.698533 3 O s 23 0.603728 2 O pz + 37 0.603728 3 O pz 55 -0.529814 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326337D+00 Symmetry=b2 + MO Center= -8.6D-18, 1.7D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.417728 2 O pz 41 -1.417728 3 O pz - 54 1.163231 4 C py 8 -0.701677 1 Na py - 15 -0.670685 1 Na d -1 23 -0.650820 2 O pz - 37 0.650820 3 O pz 68 0.589203 5 C py - 24 0.436031 2 O s 38 -0.436031 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.374955D+00 Symmetry=b1 - MO Center= 7.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.417739 2 O pz 41 -1.417739 3 O pz + 54 1.163274 4 C py 8 -0.701697 1 Na py + 15 -0.670694 1 Na d -1 23 -0.650820 2 O pz + 37 0.650820 3 O pz 68 0.589169 5 C py + 24 0.436036 2 O s 38 -0.436036 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.374954D+00 Symmetry=b1 + MO Center= -3.1D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605503 4 C d 1 73 -0.536446 5 C d 1 - 53 0.291875 4 C px 28 0.226683 2 O d -2 - 42 -0.226683 3 O d -2 25 -0.126648 2 O px - 39 -0.126648 3 O px 17 0.118953 1 Na d 1 - 63 0.115672 5 C px 49 -0.099435 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441585D+00 Symmetry=a2 - MO Center= -3.6D-18, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605504 4 C d 1 73 -0.536448 5 C d 1 + 53 0.291868 4 C px 28 0.226682 2 O d -2 + 42 -0.226682 3 O d -2 25 -0.126644 2 O px + 39 -0.126644 3 O px 17 0.118956 1 Na d 1 + 63 0.115672 5 C px 49 -0.099433 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441581D+00 Symmetry=a2 + MO Center= 2.4D-16, -1.2D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595070 4 C d -2 28 -0.284844 2 O d -2 - 42 -0.284844 3 O d -2 70 0.280966 5 C d -2 - 31 0.256611 2 O d 1 45 -0.256611 3 O d 1 - 25 0.140666 2 O px 39 -0.140666 3 O px - 14 0.085001 1 Na d -2 21 0.048480 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652684D+00 Symmetry=a2 - MO Center= 3.5D-17, 6.9D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595072 4 C d -2 28 -0.284849 2 O d -2 + 42 -0.284849 3 O d -2 70 0.280961 5 C d -2 + 31 0.256608 2 O d 1 45 -0.256608 3 O d 1 + 25 0.140672 2 O px 39 -0.140672 3 O px + 14 0.085003 1 Na d -2 21 0.048473 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652682D+00 Symmetry=a2 + MO Center= 3.3D-17, 6.5D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953395 5 C d -2 28 0.141051 2 O d -2 - 42 0.141051 3 O d -2 56 -0.115772 4 C d -2 - 31 -0.103020 2 O d 1 45 0.103020 3 O d 1 - 21 -0.058158 2 O px 35 0.058158 3 O px - 25 0.039306 2 O px 39 -0.039306 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728558D+00 Symmetry=a1 - MO Center= 1.4D-16, -3.9D-14, -1.4D-01, r^2= 2.9D+00 + 70 0.953397 5 C d -2 28 0.141051 2 O d -2 + 42 0.141051 3 O d -2 56 -0.115770 4 C d -2 + 31 -0.103017 2 O d 1 45 0.103017 3 O d 1 + 21 -0.058155 2 O px 35 0.058155 3 O px + 25 0.039304 2 O px 39 -0.039304 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728556D+00 Symmetry=a1 + MO Center= 1.2D-16, -3.5D-14, -1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.387262 2 O s 38 2.387262 3 O s - 55 1.610082 4 C pz 20 -1.079826 2 O s - 34 -1.079826 3 O s 26 0.881727 2 O py - 40 -0.881727 3 O py 9 -0.872157 1 Na pz - 6 -0.822009 1 Na s 52 -0.766267 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769865D+00 Symmetry=a1 - MO Center= -3.0D-17, 7.8D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.387321 2 O s 38 2.387321 3 O s + 55 1.609944 4 C pz 20 -1.079871 2 O s + 34 -1.079871 3 O s 26 0.881746 2 O py + 40 -0.881746 3 O py 9 -0.872184 1 Na pz + 6 -0.822041 1 Na s 52 -0.766448 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769863D+00 Symmetry=a1 + MO Center= -9.5D-17, 8.3D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.631131 4 C s 66 -1.138545 5 C s - 24 -1.093977 2 O s 38 -1.093977 3 O s - 55 0.755927 4 C pz 48 -0.592369 4 C s - 20 0.536243 2 O s 34 0.536243 3 O s - 27 -0.410145 2 O pz 41 -0.410145 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833382D+00 Symmetry=b2 - MO Center= 5.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.630986 4 C s 66 -1.138601 5 C s + 24 -1.093727 2 O s 38 -1.093727 3 O s + 55 0.756113 4 C pz 48 -0.592410 4 C s + 20 0.536145 2 O s 34 0.536145 3 O s + 27 -0.410176 2 O pz 41 -0.410176 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833376D+00 Symmetry=b2 + MO Center= 2.2D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.558426 2 O d 0 44 -0.558426 3 O d 0 - 68 0.487812 5 C py 57 -0.477605 4 C d -1 - 24 0.353400 2 O s 38 -0.353400 3 O s - 22 0.275273 2 O py 36 0.275273 3 O py - 15 0.262860 1 Na d -1 8 0.228229 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856970D+00 Symmetry=a2 - MO Center= 7.9D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 + 68 0.487972 5 C py 57 -0.477593 4 C d -1 + 24 0.353057 2 O s 38 -0.353057 3 O s + 22 0.275285 2 O py 36 0.275285 3 O py + 15 0.262834 1 Na d -1 8 0.228214 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856969D+00 Symmetry=a2 + MO Center= 8.2D-16, 2.0D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546585 2 O d 1 45 -0.546585 3 O d 1 - 28 0.453546 2 O d -2 42 0.453546 3 O d -2 - 14 0.113227 1 Na d -2 25 0.079758 2 O px - 39 -0.079758 3 O px 21 -0.052574 2 O px - 35 0.052574 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.859030D+00 Symmetry=b1 - MO Center= -1.7D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546589 2 O d 1 45 -0.546589 3 O d 1 + 28 0.453542 2 O d -2 42 0.453542 3 O d -2 + 14 0.113231 1 Na d -2 25 0.079757 2 O px + 39 -0.079757 3 O px 21 -0.052573 2 O px + 35 0.052573 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.859033D+00 Symmetry=b1 + MO Center= -2.2D-17, -2.0D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594836 2 O d 1 45 0.594836 3 O d 1 - 73 0.438447 5 C d 1 28 0.238879 2 O d -2 - 42 -0.238879 3 O d -2 17 0.190810 1 Na d 1 - 67 0.144369 5 C px 59 0.142766 4 C d 1 - 53 -0.129951 4 C px 7 -0.125631 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.897056D+00 Symmetry=b2 - MO Center= -7.6D-16, 7.3D-14, 8.2D-02, r^2= 2.5D+00 + 31 0.594838 2 O d 1 45 0.594838 3 O d 1 + 73 0.438439 5 C d 1 28 0.238880 2 O d -2 + 42 -0.238880 3 O d -2 17 0.190814 1 Na d 1 + 67 0.144365 5 C px 59 0.142770 4 C d 1 + 53 -0.129945 4 C px 7 -0.125634 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.897048D+00 Symmetry=b2 + MO Center= -7.8D-16, 5.7D-14, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.374429 4 C py 24 3.183536 2 O s - 38 -3.183536 3 O s 68 -1.540329 5 C py - 20 -1.135134 2 O s 34 1.135134 3 O s - 26 0.744612 2 O py 40 0.744612 3 O py - 76 -0.528614 6 H s 78 0.528614 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.946811D+00 Symmetry=a1 - MO Center= 1.2D-16, -7.7D-14, 4.5D-01, r^2= 2.5D+00 + 54 3.374284 4 C py 24 3.183465 2 O s + 38 -3.183465 3 O s 68 -1.540219 5 C py + 20 -1.135120 2 O s 34 1.135120 3 O s + 26 0.744595 2 O py 40 0.744595 3 O py + 76 -0.528575 6 H s 78 0.528575 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.946807D+00 Symmetry=a1 + MO Center= 1.0D-16, -6.5D-14, 4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.328597 4 C pz 52 -1.811336 4 C s - 66 -1.066442 5 C s 24 1.051930 2 O s - 38 1.051930 3 O s 9 0.773116 1 Na pz - 6 0.714872 1 Na s 26 0.524193 2 O py - 40 -0.524193 3 O py 60 0.497727 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996353D+00 Symmetry=b2 - MO Center= 8.7D-18, 1.2D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.328574 4 C pz 52 -1.811358 4 C s + 66 -1.066405 5 C s 24 1.051906 2 O s + 38 1.051906 3 O s 9 0.773130 1 Na pz + 6 0.714890 1 Na s 26 0.524190 2 O py + 40 -0.524190 3 O py 60 0.497726 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996346D+00 Symmetry=b2 + MO Center= 1.8D-17, 2.0D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.330367 4 C py 24 1.478592 2 O s - 38 -1.478592 3 O s 68 -0.931019 5 C py - 27 0.614886 2 O pz 41 -0.614886 3 O pz - 32 0.460226 2 O d 2 46 -0.460226 3 O d 2 - 71 0.425564 5 C d -1 57 -0.412606 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038354D+00 Symmetry=a1 - MO Center= 9.8D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.330506 4 C py 24 1.478703 2 O s + 38 -1.478703 3 O s 68 -0.931107 5 C py + 27 0.614905 2 O pz 41 -0.614905 3 O pz + 32 0.460230 2 O d 2 46 -0.460230 3 O d 2 + 71 0.425561 5 C d -1 57 -0.412605 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038351D+00 Symmetry=a1 + MO Center= 1.0D-16, -2.3D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.534405 5 C s 55 -0.801375 4 C pz - 74 -0.738555 5 C d 2 24 -0.527649 2 O s - 38 -0.527649 3 O s 69 -0.455789 5 C pz - 62 -0.452089 5 C s 75 -0.417202 6 H s - 77 -0.417202 7 H s 30 -0.326887 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.072100D+00 Symmetry=b1 - MO Center= 4.2D-18, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.534405 5 C s 55 -0.801415 4 C pz + 74 -0.738553 5 C d 2 24 -0.527666 2 O s + 38 -0.527666 3 O s 69 -0.455785 5 C pz + 62 -0.452080 5 C s 75 -0.417202 6 H s + 77 -0.417202 7 H s 30 -0.326881 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.072094D+00 Symmetry=b1 + MO Center= -2.4D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.673525 5 C d 1 53 -0.592550 4 C px - 31 -0.418749 2 O d 1 45 -0.418749 3 O d 1 - 28 0.394245 2 O d -2 42 -0.394245 3 O d -2 - 25 0.314736 2 O px 39 0.314736 3 O px - 67 0.272508 5 C px 49 -0.239195 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.114455D+00 Symmetry=b2 - MO Center= -1.6D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 + 31 -0.418746 2 O d 1 45 -0.418746 3 O d 1 + 28 0.394248 2 O d -2 42 -0.394248 3 O d -2 + 25 0.314732 2 O px 39 0.314732 3 O px + 67 0.272509 5 C px 49 -0.239185 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.114450D+00 Symmetry=b2 + MO Center= -2.4D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.125618 4 C py 24 1.581185 2 O s - 38 -1.581185 3 O s 68 -1.350831 5 C py - 71 -0.758167 5 C d -1 75 -0.641717 6 H s - 77 0.641717 7 H s 20 -0.504333 2 O s - 34 0.504333 3 O s 27 0.478979 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190141D+00 Symmetry=a1 - MO Center= 4.8D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.125600 4 C py 24 1.581172 2 O s + 38 -1.581172 3 O s 68 -1.350833 5 C py + 71 -0.758163 5 C d -1 75 -0.641718 6 H s + 77 0.641718 7 H s 20 -0.504334 2 O s + 34 0.504334 3 O s 27 0.478970 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190135D+00 Symmetry=a1 + MO Center= 6.7D-17, -5.2D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.263392 4 C pz 69 0.761351 5 C pz - 66 -0.712900 5 C s 74 -0.585319 5 C d 2 - 72 -0.581831 5 C d 0 24 0.553821 2 O s - 38 0.553821 3 O s 60 0.506895 4 C d 2 - 48 0.356533 4 C s 51 0.340127 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455937D+00 Symmetry=a1 - MO Center= 3.1D-16, -1.9D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.263355 4 C pz 69 0.761331 5 C pz + 66 -0.712839 5 C s 74 -0.585335 5 C d 2 + 72 -0.581819 5 C d 0 24 0.553816 2 O s + 38 0.553816 3 O s 60 0.506895 4 C d 2 + 48 0.356556 4 C s 51 0.340106 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455930D+00 Symmetry=a1 + MO Center= 3.2D-16, -3.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.048843 5 C s 52 -2.519809 4 C s - 55 -2.238820 4 C pz 69 -1.463363 5 C pz - 72 0.851641 5 C d 0 60 0.628759 4 C d 2 - 58 -0.524404 4 C d 0 48 0.441136 4 C s - 51 -0.389349 4 C pz 65 -0.356844 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.496358D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.7D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.048868 5 C s 52 -2.519804 4 C s + 55 -2.238847 4 C pz 69 -1.463376 5 C pz + 72 0.851645 5 C d 0 60 0.628742 4 C d 2 + 58 -0.524398 4 C d 0 48 0.441150 4 C s + 51 -0.389354 4 C pz 65 -0.356840 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.496347D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.4D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892574 4 C d 1 28 -0.595075 2 O d -2 - 42 0.595075 3 O d -2 73 0.425161 5 C d 1 - 25 -0.292621 2 O px 39 -0.292621 3 O px - 53 0.226624 4 C px 49 0.191683 4 C px - 17 -0.069536 1 Na d 1 7 0.060206 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665821D+00 Symmetry=a2 - MO Center= 4.6D-17, 1.8D-16, 3.2D-01, r^2= 1.6D+00 + 59 0.892569 4 C d 1 28 -0.595069 2 O d -2 + 42 0.595069 3 O d -2 73 0.425166 5 C d 1 + 25 -0.292615 2 O px 39 -0.292615 3 O px + 53 0.226615 4 C px 49 0.191671 4 C px + 17 -0.069535 1 Na d 1 7 0.060206 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665808D+00 Symmetry=a2 + MO Center= -3.2D-17, -4.4D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036955 4 C d -2 28 0.547670 2 O d -2 - 42 0.547670 3 O d -2 31 -0.422403 2 O d 1 - 45 0.422403 3 O d 1 25 0.252048 2 O px - 39 -0.252048 3 O px 70 -0.107868 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.810433D+00 Symmetry=b2 - MO Center= -1.8D-17, 1.5D-13, 5.3D-01, r^2= 2.1D+00 + 56 1.036944 4 C d -2 28 0.547666 2 O d -2 + 42 0.547666 3 O d -2 31 -0.422398 2 O d 1 + 45 0.422398 3 O d 1 25 0.252045 2 O px + 39 -0.252045 3 O px 70 -0.107868 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.810412D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.2D-13, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.301152 2 O s 38 -2.301152 3 O s - 54 2.129170 4 C py 27 0.916603 2 O pz - 41 -0.916603 3 O pz 50 0.867587 4 C py - 20 -0.838916 2 O s 34 0.838916 3 O s - 26 0.821300 2 O py 40 0.821300 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940246D+00 Symmetry=a1 - MO Center= -1.7D-17, -4.8D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.301094 2 O s 38 -2.301094 3 O s + 54 2.129144 4 C py 27 0.916588 2 O pz + 41 -0.916588 3 O pz 50 0.867559 4 C py + 20 -0.838901 2 O s 34 0.838901 3 O s + 26 0.821280 2 O py 40 0.821280 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940234D+00 Symmetry=a1 + MO Center= -3.8D-19, -3.1D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.606022 4 C s 24 2.496511 2 O s - 38 2.496511 3 O s 55 1.721639 4 C pz - 26 1.440262 2 O py 40 -1.440262 3 O py - 48 -1.375919 4 C s 32 -0.720065 2 O d 2 - 46 -0.720065 3 O d 2 20 -0.714812 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004011D+00 Symmetry=b2 - MO Center= 5.7D-17, 2.7D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.606006 4 C s 24 2.496452 2 O s + 38 2.496452 3 O s 55 1.721613 4 C pz + 26 1.440238 2 O py 40 -1.440238 3 O py + 48 -1.375826 4 C s 32 -0.720056 2 O d 2 + 46 -0.720056 3 O d 2 20 -0.714813 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004003D+00 Symmetry=b2 + MO Center= 7.5D-17, 1.1D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.874226 2 O s 38 -1.874226 3 O s - 54 1.508066 4 C py 57 -1.164571 4 C d -1 - 50 1.123441 4 C py 26 0.912018 2 O py - 40 0.912018 3 O py 32 -0.612706 2 O d 2 - 46 0.612706 3 O d 2 68 -0.574539 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115194D+00 Symmetry=a1 - MO Center= -3.3D-17, 3.0D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.874255 2 O s 38 -1.874255 3 O s + 54 1.508128 4 C py 57 -1.164561 4 C d -1 + 50 1.123425 4 C py 26 0.912025 2 O py + 40 0.912025 3 O py 32 -0.612702 2 O d 2 + 46 0.612702 3 O d 2 68 -0.574567 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115176D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.8D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.067112 4 C s 58 -1.000799 4 C d 0 - 60 -0.914318 4 C d 2 24 -0.772840 2 O s - 38 -0.772840 3 O s 29 -0.742256 2 O d -1 - 43 0.742256 3 O d -1 27 -0.624507 2 O pz - 41 -0.624507 3 O pz 48 0.596091 4 C s - - + 52 1.067196 4 C s 58 -1.000772 4 C d 0 + 60 -0.914324 4 C d 2 24 -0.772922 2 O s + 38 -0.772922 3 O s 29 -0.742262 2 O d -1 + 43 0.742262 3 O d -1 27 -0.624507 2 O pz + 41 -0.624507 3 O pz 48 0.596101 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844480D+01 Symmetry=a1 - MO Center= -1.4D-23, 2.0D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 5.1D-23, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909203D+01 Symmetry=b2 - MO Center= 1.2D-34, 1.0D-16, -4.0D-03, r^2= 1.3D+00 + MO Center= 2.0D-18, -4.6D-11, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909196D+01 Symmetry=a1 - MO Center= -6.5D-21, 6.0D-17, -4.0D-03, r^2= 1.3D+00 + MO Center= -7.5D-21, 4.6D-11, -4.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027667D+01 Symmetry=a1 - MO Center= 3.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027668D+01 Symmetry=a1 + MO Center= 2.6D-20, -1.9D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036715 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018181D+01 Symmetry=a1 - MO Center= 4.7D-21, -4.4D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 7.0D-21, -3.2D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995206 5 C s 62 0.033886 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182233D+00 Symmetry=a1 - MO Center= -2.9D-18, -2.5D-18, -2.0D+00, r^2= 2.1D-01 + MO Center= 1.1D-17, -5.3D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026780 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114955D+00 Symmetry=b1 - MO Center= 1.1D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.114954D+00 Symmetry=b1 + MO Center= -1.5D-14, -1.4D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996052 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.114925D+00 Symmetry=a1 - MO Center= -1.2D-15, 2.1D-15, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.114924D+00 Symmetry=a1 + MO Center= 1.5D-14, 2.0D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.984503 1 Na pz 24 0.039514 2 O s 38 0.039514 3 O s 20 0.034471 2 O s 34 0.034471 3 O s 48 0.027921 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114037D+00 Symmetry=b2 - MO Center= 1.4D-28, -2.1D-15, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114036D+00 Symmetry=b2 + MO Center= 8.5D-18, -1.5D-15, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995072 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020342D+00 Symmetry=a1 - MO Center= -5.0D-17, 4.6D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020338D+00 Symmetry=a1 + MO Center= 6.8D-17, 1.8D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278750 2 O s 34 0.278750 3 O s - 24 0.272788 2 O s 38 0.272788 3 O s - 48 0.259068 4 C s 5 -0.148560 1 Na pz - 47 -0.134472 4 C s 19 -0.129258 2 O s - 33 -0.129258 3 O s 22 0.099456 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.283036D-01 Symmetry=b2 - MO Center= 1.5D-17, -4.8D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.278751 2 O s 34 0.278751 3 O s + 24 0.272790 2 O s 38 0.272790 3 O s + 48 0.259066 4 C s 5 -0.148561 1 Na pz + 47 -0.134471 4 C s 19 -0.129258 2 O s + 33 -0.129258 3 O s 22 0.099455 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.283015D-01 Symmetry=b2 + MO Center= 8.0D-16, -1.8D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335693 2 O s 38 -0.335693 3 O s - 20 0.329929 2 O s 34 -0.329929 3 O s - 50 -0.258611 4 C py 19 -0.151439 2 O s + 24 0.335696 2 O s 38 -0.335696 3 O s + 20 0.329930 2 O s 34 -0.329930 3 O s + 50 -0.258606 4 C py 19 -0.151439 2 O s 33 0.151439 3 O s 22 0.076574 2 O py - 36 0.076574 3 O py 23 0.051682 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.831080D-01 Symmetry=a1 - MO Center= -5.4D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 + 36 0.076574 3 O py 23 0.051681 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.831092D-01 Symmetry=a1 + MO Center= 3.1D-18, 1.5D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356248 5 C s 66 0.309661 5 C s - 51 0.229091 4 C pz 61 -0.182349 5 C s - 48 0.141228 4 C s 75 0.126212 6 H s - 77 0.126212 7 H s 24 -0.119337 2 O s - 38 -0.119337 3 O s 52 0.105897 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.033820D-01 Symmetry=a1 - MO Center= 3.7D-19, -1.6D-17, 1.2D+00, r^2= 2.8D+00 + 62 0.356249 5 C s 66 0.309661 5 C s + 51 0.229090 4 C pz 61 -0.182349 5 C s + 48 0.141230 4 C s 75 0.126212 6 H s + 77 0.126212 7 H s 24 -0.119339 2 O s + 38 -0.119339 3 O s 52 0.105898 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.033835D-01 Symmetry=a1 + MO Center= -4.5D-17, 7.3D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.293040 5 C pz 48 0.270314 4 C s - 52 0.228164 4 C s 24 -0.224205 2 O s - 38 -0.224205 3 O s 20 -0.143877 2 O s - 34 -0.143877 3 O s 22 0.142830 2 O py + 65 -0.293040 5 C pz 48 0.270316 4 C s + 52 0.228168 4 C s 24 -0.224206 2 O s + 38 -0.224206 3 O s 20 -0.143878 2 O s + 34 -0.143878 3 O s 22 0.142830 2 O py 36 -0.142830 3 O py 75 -0.143501 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378529D-01 Symmetry=b2 - MO Center= 6.9D-16, 2.2D-14, 1.3D+00, r^2= 2.8D+00 + + Vector 14 Occ=1.000000D+00 E=-4.378535D-01 Symmetry=b2 + MO Center= 4.5D-16, 3.9D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.350629 5 C py 50 0.229898 4 C py - 75 -0.181209 6 H s 77 0.181209 7 H s - 23 -0.175282 2 O pz 37 0.175282 3 O pz - 24 0.174355 2 O s 38 -0.174355 3 O s - 68 0.148803 5 C py 22 -0.133326 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.309761D-01 Symmetry=a1 - MO Center= 4.5D-16, -1.1D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.350633 5 C py 50 0.229895 4 C py + 75 -0.181211 6 H s 77 0.181211 7 H s + 23 -0.175278 2 O pz 37 0.175278 3 O pz + 24 0.174352 2 O s 38 -0.174352 3 O s + 68 0.148804 5 C py 22 -0.133323 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.309755D-01 Symmetry=a1 + MO Center= 4.9D-16, -4.9D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.348865 4 C pz 22 -0.298739 2 O py - 36 0.298739 3 O py 65 -0.235827 5 C pz - 24 0.200262 2 O s 38 0.200262 3 O s - 26 -0.174989 2 O py 40 0.174989 3 O py - 69 -0.127552 5 C pz 20 0.108812 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914621D-01 Symmetry=b1 - MO Center= -5.1D-16, 5.8D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.348867 4 C pz 22 -0.298737 2 O py + 36 0.298737 3 O py 65 -0.235831 5 C pz + 24 0.200260 2 O s 38 0.200260 3 O s + 26 -0.174988 2 O py 40 0.174988 3 O py + 69 -0.127552 5 C pz 20 0.108810 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914597D-01 Symmetry=b1 + MO Center= 3.4D-17, 5.3D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382823 4 C px 21 0.310126 2 O px - 35 0.310126 3 O px 53 0.207211 4 C px + 49 0.382823 4 C px 21 0.310125 2 O px + 35 0.310125 3 O px 53 0.207213 4 C px 25 0.194422 2 O px 39 0.194422 3 O px - 63 0.090017 5 C px 67 0.050288 5 C px - + 63 0.090018 5 C px 67 0.050289 5 C px + Vector 17 Occ=1.000000D+00 E=-3.839115D-01 Symmetry=b2 - MO Center= 9.2D-30, -6.4D-15, 9.3D-01, r^2= 3.2D+00 + MO Center= -3.4D-16, 6.0D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.286972 4 C py 64 -0.278662 5 C py - 22 -0.247357 2 O py 36 -0.247357 3 O py - 23 -0.182944 2 O pz 37 0.182944 3 O pz - 75 0.170970 6 H s 76 0.171448 6 H s - 77 -0.170970 7 H s 78 -0.171448 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.597463D-01 Symmetry=a1 - MO Center= -1.3D-16, 1.7D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.286975 4 C py 64 -0.278658 5 C py + 22 -0.247359 2 O py 36 -0.247359 3 O py + 23 -0.182946 2 O pz 37 0.182946 3 O pz + 75 0.170968 6 H s 76 0.171446 6 H s + 77 -0.170968 7 H s 78 -0.171446 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.597469D-01 Symmetry=a1 + MO Center= 1.5D-17, 1.5D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403259 2 O pz 37 0.403259 3 O pz - 27 0.281453 2 O pz 41 0.281453 3 O pz - 65 0.234973 5 C pz 66 -0.221005 5 C s - 6 -0.187576 1 Na s 51 -0.145635 4 C pz - 9 -0.102877 1 Na pz 69 0.100978 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466619D-01 Symmetry=a2 - MO Center= -9.4D-16, -6.0D-15, 8.0D-03, r^2= 1.9D+00 + 23 0.403261 2 O pz 37 0.403261 3 O pz + 27 0.281455 2 O pz 41 0.281455 3 O pz + 65 0.234969 5 C pz 66 -0.221003 5 C s + 6 -0.187577 1 Na s 51 -0.145632 4 C pz + 9 -0.102876 1 Na pz 69 0.100975 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466618D-01 Symmetry=a2 + MO Center= -7.7D-16, -6.3D-15, 8.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451730 2 O px 35 -0.451730 3 O px 25 0.361806 2 O px 39 -0.361806 3 O px 56 -0.042317 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392451D-01 Symmetry=b2 - MO Center= 2.5D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.392462D-01 Symmetry=b2 + MO Center= -5.2D-16, -2.0D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335290 2 O pz 37 0.335290 3 O pz - 22 0.320716 2 O py 36 0.320716 3 O py - 26 0.259458 2 O py 40 0.259458 3 O py - 27 -0.228260 2 O pz 41 0.228260 3 O pz - 54 0.148723 4 C py 8 -0.072889 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.989723D-02 Symmetry=b1 - MO Center= -5.4D-18, -8.9D-16, 1.5D+00, r^2= 2.1D+00 + 22 0.320715 2 O py 36 0.320715 3 O py + 26 0.259457 2 O py 40 0.259457 3 O py + 27 -0.228261 2 O pz 41 0.228261 3 O pz + 54 0.148722 4 C py 8 -0.072890 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.989889D-02 Symmetry=b1 + MO Center= -6.8D-16, 1.7D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.490732 5 C px 63 0.452037 5 C px - 21 -0.215524 2 O px 35 -0.215524 3 O px - 25 -0.184711 2 O px 39 -0.184711 3 O px - 49 0.160651 4 C px 53 0.097900 4 C px - 7 -0.079946 1 Na px 59 -0.034845 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.782727D-03 Symmetry=a1 - MO Center= 2.9D-15, -6.2D-15, -2.3D+00, r^2= 9.0D+00 + 67 0.490728 5 C px 63 0.452035 5 C px + 21 -0.215527 2 O px 35 -0.215527 3 O px + 25 -0.184713 2 O px 39 -0.184713 3 O px + 49 0.160654 4 C px 53 0.097902 4 C px + 7 -0.079947 1 Na px 59 -0.034845 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.782710D-03 Symmetry=a1 + MO Center= -5.5D-15, -1.5D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141830 1 Na s 2 -0.199305 1 Na s - 66 -0.178316 5 C s 24 -0.129386 2 O s - 38 -0.129386 3 O s 9 -0.112515 1 Na pz - 6 -0.094524 1 Na s 23 0.069978 2 O pz - 37 0.069978 3 O pz 20 -0.058291 2 O s - + 10 1.141834 1 Na s 2 -0.199305 1 Na s + 66 -0.178317 5 C s 24 -0.129389 2 O s + 38 -0.129389 3 O s 9 -0.112516 1 Na pz + 6 -0.094529 1 Na s 23 0.069977 2 O pz + 37 0.069977 3 O pz 20 -0.058292 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891435D-02 Symmetry=b1 - MO Center= -2.5D-15, 4.4D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 2.7D-15, 7.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031755 1 Na px 49 -0.128293 4 C px - 53 -0.125054 4 C px 67 0.057863 5 C px - 3 -0.057513 1 Na px 7 -0.039283 1 Na px - 63 0.025705 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923007D-02 Symmetry=b2 - MO Center= -8.2D-17, 1.6D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.031755 1 Na px 49 -0.128297 4 C px + 53 -0.125058 4 C px 67 0.057867 5 C px + 3 -0.057512 1 Na px 7 -0.039284 1 Na px + 63 0.025708 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923009D-02 Symmetry=b2 + MO Center= -3.3D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086629 1 Na py 24 0.112960 2 O s - 38 -0.112960 3 O s 8 -0.090310 1 Na py - 50 0.053108 4 C py 26 -0.050552 2 O py - 40 -0.050552 3 O py 4 -0.049028 1 Na py - 20 0.047975 2 O s 22 -0.047806 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.594820D-02 Symmetry=a1 - MO Center= 5.1D-16, -1.3D-14, -1.7D+00, r^2= 1.6D+01 + 12 1.086630 1 Na py 24 0.112962 2 O s + 38 -0.112962 3 O s 8 -0.090312 1 Na py + 50 0.053109 4 C py 26 -0.050551 2 O py + 40 -0.050551 3 O py 4 -0.049027 1 Na py + 20 0.047975 2 O s 22 -0.047805 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.594792D-02 Symmetry=a1 + MO Center= 7.4D-15, -1.7D-14, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229297 1 Na pz 10 0.468398 1 Na s - 6 -0.359243 1 Na s 66 -0.244413 5 C s - 9 -0.232233 1 Na pz 24 -0.181038 2 O s - 38 -0.181038 3 O s 55 -0.111058 4 C pz - 52 -0.094331 4 C s 69 -0.084634 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.060368D-01 Symmetry=b1 - MO Center= -5.2D-16, 6.4D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229297 1 Na pz 10 0.468396 1 Na s + 6 -0.359245 1 Na s 66 -0.244412 5 C s + 9 -0.232235 1 Na pz 24 -0.181039 2 O s + 38 -0.181039 3 O s 55 -0.111063 4 C pz + 52 -0.094325 4 C s 69 -0.084634 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.060325D-01 Symmetry=b1 + MO Center= 2.9D-15, -2.5D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624616 4 C px 49 0.559989 4 C px - 67 -0.485380 5 C px 25 -0.329385 2 O px - 39 -0.329385 3 O px 21 -0.276636 2 O px - 35 -0.276636 3 O px 63 -0.268278 5 C px - 11 0.214539 1 Na px 7 -0.139138 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.326065D-01 Symmetry=a1 - MO Center= -8.5D-16, 2.8D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.624608 4 C px 49 0.559987 4 C px + 67 -0.485380 5 C px 25 -0.329381 2 O px + 39 -0.329381 3 O px 21 -0.276636 2 O px + 35 -0.276636 3 O px 63 -0.268281 5 C px + 11 0.214538 1 Na px 7 -0.139125 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.326068D-01 Symmetry=a1 + MO Center= -7.5D-15, 1.2D-14, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981505 1 Na s 10 -1.710044 1 Na s - 9 -0.428524 1 Na pz 13 0.366894 1 Na pz - 66 0.111251 5 C s 5 0.076482 1 Na pz + 6 1.981500 1 Na s 10 -1.710039 1 Na s + 9 -0.428534 1 Na pz 13 0.366899 1 Na pz + 66 0.111254 5 C s 5 0.076484 1 Na pz 23 0.074236 2 O pz 27 0.073893 2 O pz 37 0.074236 3 O pz 41 0.073893 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616997D-01 Symmetry=a1 - MO Center= 2.5D-16, -2.9D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616996D-01 Symmetry=a1 + MO Center= -6.1D-16, -7.5D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.739075 5 C s 76 -1.433959 6 H s - 78 -1.433959 7 H s 69 0.814237 5 C pz - 10 0.315373 1 Na s 65 0.260381 5 C pz + 66 1.739080 5 C s 76 -1.433961 6 H s + 78 -1.433961 7 H s 69 0.814234 5 C pz + 10 0.315371 1 Na s 65 0.260380 5 C pz 13 0.212076 1 Na pz 62 0.174679 5 C s - 6 -0.147791 1 Na s 9 0.146059 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706745D-01 Symmetry=b2 - MO Center= 1.7D-17, 4.5D-15, 5.7D-01, r^2= 1.0D+01 + 6 -0.147785 1 Na s 9 0.146063 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706742D-01 Symmetry=b2 + MO Center= -2.5D-17, 5.5D-14, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189885 6 H s 78 -1.189885 7 H s - 68 1.091628 5 C py 8 0.940533 1 Na py - 12 -0.539275 1 Na py 64 0.310887 5 C py - 4 -0.147727 1 Na py 54 -0.140244 4 C py - 50 0.107193 4 C py 24 0.079691 2 O s - + 76 1.189903 6 H s 78 -1.189903 7 H s + 68 1.091642 5 C py 8 0.940514 1 Na py + 12 -0.539263 1 Na py 64 0.310891 5 C py + 4 -0.147723 1 Na py 54 -0.140236 4 C py + 50 0.107199 4 C py 24 0.079698 2 O s + Vector 30 Occ=0.000000D+00 E= 1.778651D-01 Symmetry=b1 - MO Center= 2.6D-17, -3.6D-17, -2.0D+00, r^2= 7.8D+00 + MO Center= -2.2D-15, 6.5D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381406 1 Na px 11 -0.861991 1 Na px - 3 -0.222588 1 Na px 25 -0.095199 2 O px - 39 -0.095199 3 O px 21 -0.091144 2 O px - 35 -0.091144 3 O px 53 0.055712 4 C px - 63 0.041313 5 C px 49 0.026745 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016069D-01 Symmetry=b2 - MO Center= -2.7D-16, 3.7D-16, -1.4D-01, r^2= 1.1D+01 + 7 1.381408 1 Na px 11 -0.861992 1 Na px + 3 -0.222588 1 Na px 25 -0.095197 2 O px + 39 -0.095197 3 O px 21 -0.091142 2 O px + 35 -0.091142 3 O px 53 0.055702 4 C px + 63 0.041316 5 C px 49 0.026738 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016072D-01 Symmetry=b2 + MO Center= -5.5D-16, 2.3D-14, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.127073 6 H s 78 1.127073 7 H s - 8 1.094813 1 Na py 68 -1.006560 5 C py - 12 -0.657611 1 Na py 64 -0.298455 5 C py - 54 0.179893 4 C py 4 -0.165098 1 Na py + 76 -1.127050 6 H s 78 1.127050 7 H s + 8 1.094834 1 Na py 68 -1.006536 5 C py + 12 -0.657620 1 Na py 64 -0.298449 5 C py + 54 0.179882 4 C py 4 -0.165101 1 Na py 24 0.156116 2 O s 38 -0.156116 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.367239D-01 Symmetry=a1 - MO Center= -3.2D-16, -7.2D-15, -1.2D+00, r^2= 8.0D+00 + + Vector 32 Occ=0.000000D+00 E= 2.367243D-01 Symmetry=a1 + MO Center= 1.5D-15, -9.0D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.527343 1 Na pz 66 -1.144652 5 C s - 52 1.027209 4 C s 6 0.933140 1 Na s - 13 -0.770628 1 Na pz 55 0.726885 4 C pz - 69 0.673403 5 C pz 10 -0.541825 1 Na s - 24 -0.320852 2 O s 38 -0.320852 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.876541D-01 Symmetry=a1 - MO Center= -8.1D-17, 1.5D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.527332 1 Na pz 66 -1.144698 5 C s + 52 1.027297 4 C s 6 0.933156 1 Na s + 13 -0.770626 1 Na pz 55 0.726911 4 C pz + 69 0.673450 5 C pz 10 -0.541840 1 Na s + 24 -0.320871 2 O s 38 -0.320871 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.876512D-01 Symmetry=a1 + MO Center= -9.1D-16, -6.6D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.116857 4 C s 69 1.991234 5 C pz - 66 -1.709875 5 C s 55 1.191112 4 C pz - 9 -0.526004 1 Na pz 27 -0.354297 2 O pz - 41 -0.354297 3 O pz 24 -0.307591 2 O s - 38 -0.307591 3 O s 76 -0.296292 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.724742D-01 Symmetry=a1 - MO Center= 3.3D-16, -6.1D-14, -3.2D-02, r^2= 3.8D+00 + 52 3.116805 4 C s 69 1.991162 5 C pz + 66 -1.709779 5 C s 55 1.191021 4 C pz + 9 -0.526061 1 Na pz 27 -0.354295 2 O pz + 41 -0.354295 3 O pz 24 -0.307594 2 O s + 38 -0.307594 3 O s 76 -0.296295 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.724682D-01 Symmetry=a1 + MO Center= 8.4D-16, -1.7D-13, -3.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.979657 4 C pz 52 -1.337683 4 C s - 66 -1.088768 5 C s 69 1.048108 5 C pz - 24 1.025401 2 O s 38 1.025401 3 O s - 26 0.758753 2 O py 40 -0.758753 3 O py - 51 0.418458 4 C pz 10 0.296816 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839907D-01 Symmetry=b2 - MO Center= 2.3D-17, 7.2D-14, 6.1D-01, r^2= 4.8D+00 + 55 1.979685 4 C pz 52 -1.337487 4 C s + 66 -1.088837 5 C s 69 1.048206 5 C pz + 24 1.025348 2 O s 38 1.025348 3 O s + 26 0.758739 2 O py 40 -0.758739 3 O py + 51 0.418495 4 C pz 10 0.296812 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839882D-01 Symmetry=b2 + MO Center= 8.0D-17, 1.8D-13, 6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596745 4 C py 24 1.560635 2 O s - 38 -1.560635 3 O s 68 -1.018054 5 C py - 76 -0.795427 6 H s 78 0.795427 7 H s - 26 0.496544 2 O py 40 0.496544 3 O py - 27 0.465838 2 O pz 41 -0.465838 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.136093D-01 Symmetry=a2 - MO Center= 2.8D-16, 6.7D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.596704 4 C py 24 1.560602 2 O s + 38 -1.560602 3 O s 68 -1.018056 5 C py + 76 -0.795439 6 H s 78 0.795439 7 H s + 26 0.496548 2 O py 40 0.496548 3 O py + 27 0.465835 2 O pz 41 -0.465835 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.136096D-01 Symmetry=a2 + MO Center= 8.3D-16, 1.5D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997326 1 Na d -2 21 0.094058 2 O px - 35 -0.094058 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.177677D-01 Symmetry=b1 - MO Center= -3.4D-15, 3.2D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997326 1 Na d -2 21 0.094060 2 O px + 35 -0.094060 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.177684D-01 Symmetry=b1 + MO Center= -5.3D-16, 2.1D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961590 1 Na d 1 53 -0.255229 4 C px - 49 0.222624 4 C px 21 0.139033 2 O px - 35 0.139033 3 O px 25 0.101467 2 O px - 39 0.101467 3 O px 67 0.057870 5 C px - 31 -0.028927 2 O d 1 45 -0.028927 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204311D-01 Symmetry=a1 - MO Center= 4.0D-15, -7.5D-15, -1.6D+00, r^2= 4.2D+00 + 17 0.961592 1 Na d 1 53 -0.255221 4 C px + 49 0.222626 4 C px 21 0.139032 2 O px + 35 0.139032 3 O px 25 0.101468 2 O px + 39 0.101468 3 O px 67 0.057867 5 C px + 31 -0.028926 2 O d 1 45 -0.028926 3 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.204306D-01 Symmetry=a1 + MO Center= 8.2D-16, -6.5D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921015 1 Na d 2 55 0.764537 4 C pz - 69 0.703085 5 C pz 66 -0.568256 5 C s - 24 0.336679 2 O s 38 0.336679 3 O s - 51 0.261336 4 C pz 26 0.252738 2 O py - 40 -0.252738 3 O py 16 0.240592 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.378805D-01 Symmetry=b2 - MO Center= -1.6D-16, -1.9D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921024 1 Na d 2 55 0.764427 4 C pz + 69 0.703047 5 C pz 66 -0.568211 5 C s + 24 0.336601 2 O s 38 0.336601 3 O s + 51 0.261318 4 C pz 26 0.252684 2 O py + 40 -0.252684 3 O py 16 0.240612 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.378828D-01 Symmetry=b2 + MO Center= 1.5D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157526 1 Na d -1 54 -1.034819 4 C py - 8 0.410328 1 Na py 27 -0.408918 2 O pz - 41 0.408918 3 O pz 24 -0.274406 2 O s - 38 0.274406 3 O s 23 -0.246980 2 O pz - 37 0.246980 3 O pz 76 0.240375 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.620599D-01 Symmetry=a1 - MO Center= -1.9D-16, 3.1D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.157539 1 Na d -1 54 -1.034712 4 C py + 8 0.410347 1 Na py 27 -0.408914 2 O pz + 41 0.408914 3 O pz 24 -0.274337 2 O s + 38 0.274337 3 O s 23 -0.246982 2 O pz + 37 0.246982 3 O pz 76 0.240367 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.620614D-01 Symmetry=a1 + MO Center= -3.1D-16, 2.6D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.106256 1 Na d 0 9 0.957774 1 Na pz - 6 0.724994 1 Na s 69 0.699605 5 C pz - 55 0.529023 4 C pz 48 -0.410072 4 C s - 18 -0.361948 1 Na d 2 27 0.300277 2 O pz - 41 0.300277 3 O pz 66 -0.284232 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910184D-01 Symmetry=b1 - MO Center= -3.5D-17, -3.7D-17, 1.5D+00, r^2= 2.8D+00 + 16 1.106256 1 Na d 0 9 0.957795 1 Na pz + 6 0.725026 1 Na s 69 0.699649 5 C pz + 55 0.529030 4 C pz 48 -0.410092 4 C s + 18 -0.361958 1 Na d 2 27 0.300271 2 O pz + 41 0.300271 3 O pz 66 -0.284250 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910182D-01 Symmetry=b1 + MO Center= 1.3D-16, -2.9D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887721 5 C px 67 -0.699214 5 C px - 53 -0.684141 4 C px 49 0.572725 4 C px - 17 -0.197575 1 Na d 1 11 0.144430 1 Na px - 21 0.063161 2 O px 25 0.063260 2 O px - 35 0.063161 3 O px 39 0.063260 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.978311D-01 Symmetry=a1 - MO Center= -1.1D-16, 5.8D-15, 1.8D+00, r^2= 2.4D+00 + 63 0.887727 5 C px 67 -0.699225 5 C px + 53 -0.684127 4 C px 49 0.572720 4 C px + 17 -0.197572 1 Na d 1 11 0.144430 1 Na px + 21 0.063161 2 O px 25 0.063257 2 O px + 35 0.063161 3 O px 39 0.063257 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.978283D-01 Symmetry=a1 + MO Center= -3.1D-15, 6.5D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.474900 5 C pz 52 0.977358 4 C s - 65 -0.852326 5 C pz 55 0.630010 4 C pz - 51 -0.588741 4 C pz 75 -0.297378 6 H s - 77 -0.297378 7 H s 66 -0.191988 5 C s - 76 -0.169124 6 H s 78 -0.169124 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.425021D-01 Symmetry=b2 - MO Center= -1.5D-16, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.474894 5 C pz 52 0.977279 4 C s + 65 -0.852329 5 C pz 55 0.630020 4 C pz + 51 -0.588736 4 C pz 75 -0.297368 6 H s + 77 -0.297368 7 H s 66 -0.192001 5 C s + 76 -0.169125 6 H s 78 -0.169125 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.424934D-01 Symmetry=b2 + MO Center= -1.4D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.229351 4 C py 50 -1.047329 4 C py - 24 0.448207 2 O s 38 -0.448207 3 O s - 22 -0.252895 2 O py 36 -0.252895 3 O py - 68 0.219301 5 C py 76 0.202345 6 H s - 78 -0.202345 7 H s 57 -0.132557 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.779702D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.8D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.229428 4 C py 50 -1.047322 4 C py + 24 0.448242 2 O s 38 -0.448242 3 O s + 22 -0.252894 2 O py 36 -0.252894 3 O py + 68 0.219282 5 C py 76 0.202321 6 H s + 78 -0.202321 7 H s 57 -0.132551 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.779709D-01 Symmetry=b1 + MO Center= 6.3D-16, -7.6D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.528756 4 C px 67 -1.114982 5 C px - 49 -0.792739 4 C px 63 0.646219 5 C px - 17 0.332249 1 Na d 1 25 -0.199096 2 O px - 39 -0.199096 3 O px 7 -0.172497 1 Na px - 59 -0.045135 4 C d 1 28 -0.043201 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006743D-01 Symmetry=a1 - MO Center= 9.5D-17, -2.5D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.528761 4 C px 67 -1.114976 5 C px + 49 -0.792746 4 C px 63 0.646211 5 C px + 17 0.332252 1 Na d 1 25 -0.199094 2 O px + 39 -0.199094 3 O px 7 -0.172501 1 Na px + 59 -0.045136 4 C d 1 28 -0.043200 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006729D-01 Symmetry=a1 + MO Center= 8.8D-17, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.524061 4 C s 48 -1.018102 4 C s - 66 0.855061 5 C s 62 -0.842851 5 C s - 75 -0.436765 6 H s 77 -0.436765 7 H s - 65 0.284838 5 C pz 16 -0.283262 1 Na d 0 - 10 -0.275062 1 Na s 13 -0.249323 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.408895D-01 Symmetry=b2 - MO Center= 5.4D-18, 5.5D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.524098 4 C s 48 -1.018098 4 C s + 66 0.855066 5 C s 62 -0.842854 5 C s + 75 -0.436768 6 H s 77 -0.436768 7 H s + 65 0.284827 5 C pz 16 -0.283272 1 Na d 0 + 10 -0.275067 1 Na s 13 -0.249325 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.408893D-01 Symmetry=b2 + MO Center= 2.2D-16, 3.2D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.570855 5 C py 54 -2.510300 4 C py - 76 1.962158 6 H s 78 -1.962158 7 H s - 64 -1.159857 5 C py 24 -1.110920 2 O s - 38 1.110920 3 O s 27 -0.401888 2 O pz - 41 0.401888 3 O pz 26 -0.334664 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.974509D-01 Symmetry=a1 - MO Center= 1.1D-16, 8.6D-14, 5.0D-01, r^2= 4.3D+00 + 68 3.570857 5 C py 54 -2.510293 4 C py + 76 1.962168 6 H s 78 -1.962168 7 H s + 64 -1.159858 5 C py 24 -1.110906 2 O s + 38 1.110906 3 O s 27 -0.401890 2 O pz + 41 0.401890 3 O pz 26 -0.334668 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.974545D-01 Symmetry=a1 + MO Center= -9.4D-16, 9.7D-14, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.570694 4 C s 55 -2.309117 4 C pz - 9 -1.227868 1 Na pz 48 -1.159864 4 C s - 24 -1.139995 2 O s 38 -1.139995 3 O s - 6 -1.003646 1 Na s 16 -0.803062 1 Na d 0 - 66 0.724549 5 C s 26 -0.571288 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.406800D-01 Symmetry=b2 - MO Center= 8.1D-17, -7.2D-14, 7.2D-01, r^2= 5.0D+00 + 52 3.570742 4 C s 55 -2.309058 4 C pz + 9 -1.227895 1 Na pz 48 -1.159886 4 C s + 24 -1.139962 2 O s 38 -1.139962 3 O s + 6 -1.003676 1 Na s 16 -0.803069 1 Na d 0 + 66 0.724566 5 C s 26 -0.571283 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.406828D-01 Symmetry=b2 + MO Center= -4.5D-16, -8.5D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.785866 4 C py 26 0.918585 2 O py - 40 0.918585 3 O py 24 0.814850 2 O s - 38 -0.814850 3 O s 68 -0.702201 5 C py + 54 1.785880 4 C py 26 0.918580 2 O py + 40 0.918580 3 O py 24 0.814830 2 O s + 38 -0.814830 3 O s 68 -0.702228 5 C py 75 -0.538708 6 H s 77 0.538708 7 H s - 27 0.501895 2 O pz 41 -0.501895 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461944D-01 Symmetry=a1 - MO Center= -1.1D-17, -4.9D-15, 1.3D+00, r^2= 4.9D+00 + 27 0.501890 2 O pz 41 -0.501890 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461937D-01 Symmetry=a1 + MO Center= 7.5D-16, 6.8D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.213960 4 C pz 69 1.596150 5 C pz - 76 -1.036562 6 H s 78 -1.036562 7 H s - 9 0.952483 1 Na pz 62 -0.908988 5 C s - 6 0.866333 1 Na s 16 0.664981 1 Na d 0 - 51 -0.600751 4 C pz 52 0.529540 4 C s - - Vector 50 Occ=0.000000D+00 E= 9.613007D-01 Symmetry=a1 - MO Center= 7.6D-18, 5.9D-15, 2.7D-01, r^2= 4.5D+00 + 55 3.214068 4 C pz 69 1.596173 5 C pz + 76 -1.036512 6 H s 78 -1.036512 7 H s + 9 0.952557 1 Na pz 62 -0.908913 5 C s + 6 0.866413 1 Na s 16 0.665023 1 Na d 0 + 51 -0.600779 4 C pz 52 0.529569 4 C s + + Vector 50 Occ=0.000000D+00 E= 9.613009D-01 Symmetry=a1 + MO Center= 2.7D-16, 5.5D-14, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.273570 4 C s 66 -1.828217 5 C s - 26 -1.126799 2 O py 40 1.126799 3 O py - 62 0.829828 5 C s 24 -0.590722 2 O s - 38 -0.590722 3 O s 22 0.571965 2 O py - 36 -0.571965 3 O py 76 0.502048 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.913617D-01 Symmetry=a2 - MO Center= -7.1D-17, -6.9D-16, -1.5D-02, r^2= 2.7D+00 + 52 2.273568 4 C s 66 -1.828224 5 C s + 26 -1.126801 2 O py 40 1.126801 3 O py + 62 0.829894 5 C s 24 -0.590737 2 O s + 38 -0.590737 3 O s 22 0.571956 2 O py + 36 -0.571956 3 O py 76 0.502110 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.913614D-01 Symmetry=a2 + MO Center= 8.6D-16, -1.8D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801510 2 O px 39 -0.801510 3 O px + 25 0.801507 2 O px 39 -0.801507 3 O px 21 -0.680217 2 O px 35 0.680217 3 O px - 14 0.213311 1 Na d -2 70 -0.045571 5 C d -2 - 28 -0.031980 2 O d -2 42 -0.031980 3 O d -2 - + 14 0.213314 1 Na d -2 70 -0.045571 5 C d -2 + 28 -0.031979 2 O d -2 42 -0.031979 3 O d -2 + Vector 52 Occ=0.000000D+00 E= 1.083752D+00 Symmetry=b2 - MO Center= 2.7D-17, -1.0D-14, 9.0D-01, r^2= 3.7D+00 + MO Center= -6.5D-16, 4.3D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.373221 4 C py 68 -1.745139 5 C py - 24 0.911660 2 O s 38 -0.911660 3 O s - 75 -0.611021 6 H s 77 0.611021 7 H s - 26 -0.469188 2 O py 40 -0.469188 3 O py - 22 0.406949 2 O py 36 0.406949 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 - MO Center= -9.0D-17, -3.8D-16, 1.3D+00, r^2= 3.8D+00 + 54 2.373208 4 C py 68 -1.745141 5 C py + 24 0.911650 2 O s 38 -0.911650 3 O s + 75 -0.611018 6 H s 77 0.611018 7 H s + 26 -0.469182 2 O py 40 -0.469182 3 O py + 22 0.406951 2 O py 36 0.406951 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 + MO Center= 7.9D-15, -5.3D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.560411 5 C s 55 -4.743610 4 C pz - 52 -3.361215 4 C s 69 -1.893097 5 C pz - 62 -1.564048 5 C s 48 1.030709 4 C s - 9 -0.800513 1 Na pz 6 -0.739552 1 Na s - 26 -0.634774 2 O py 40 0.634774 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117578D+00 Symmetry=b1 - MO Center= 6.3D-17, 1.4D-15, -2.8D-02, r^2= 3.0D+00 + 66 6.560367 5 C s 55 -4.743559 4 C pz + 52 -3.361110 4 C s 69 -1.893078 5 C pz + 62 -1.564058 5 C s 48 1.030695 4 C s + 9 -0.800533 1 Na pz 6 -0.739579 1 Na s + 26 -0.634788 2 O py 40 0.634788 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117577D+00 Symmetry=b1 + MO Center= -5.0D-15, 1.7D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059455 2 O px 39 1.059455 3 O px - 53 -0.829619 4 C px 21 -0.664919 2 O px + 25 1.059450 2 O px 39 1.059450 3 O px + 53 -0.829599 4 C px 21 -0.664919 2 O px 35 -0.664919 3 O px 17 0.258659 1 Na d 1 - 7 -0.197745 1 Na px 67 0.144310 5 C px - 49 0.112210 4 C px 28 -0.062013 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182932D+00 Symmetry=a1 - MO Center= 1.0D-17, 1.6D-15, 1.8D-01, r^2= 3.5D+00 + 7 -0.197748 1 Na px 67 0.144305 5 C px + 49 0.112207 4 C px 28 -0.062015 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182931D+00 Symmetry=a1 + MO Center= -1.9D-17, -2.4D-14, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.766058 4 C s 27 -1.246852 2 O pz - 41 -1.246852 3 O pz 6 -0.904735 1 Na s - 9 -0.869214 1 Na pz 24 -0.693461 2 O s - 38 -0.693461 3 O s 55 -0.608654 4 C pz - 23 0.605590 2 O pz 37 0.605590 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328599D+00 Symmetry=b2 - MO Center= -5.3D-17, -3.6D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.766142 4 C s 27 -1.246857 2 O pz + 41 -1.246857 3 O pz 6 -0.904709 1 Na s + 9 -0.869176 1 Na pz 24 -0.693417 2 O s + 38 -0.693417 3 O s 23 0.605593 2 O pz + 37 0.605593 3 O pz 55 -0.608472 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.328598D+00 Symmetry=b2 + MO Center= -8.3D-17, 2.0D-14, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415332 2 O pz 41 -1.415332 3 O pz - 54 1.150584 4 C py 8 -0.700032 1 Na py - 15 -0.669018 1 Na d -1 23 -0.650646 2 O pz - 37 0.650646 3 O pz 68 0.609607 5 C py - 24 0.432746 2 O s 38 -0.432746 3 O s - + 27 1.415343 2 O pz 41 -1.415343 3 O pz + 54 1.150628 4 C py 8 -0.700052 1 Na py + 15 -0.669028 1 Na d -1 23 -0.650647 2 O pz + 37 0.650647 3 O pz 68 0.609573 5 C py + 24 0.432751 2 O s 38 -0.432751 3 O s + Vector 57 Occ=0.000000D+00 E= 1.397999D+00 Symmetry=b1 - MO Center= 2.4D-17, 9.7D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 2.9D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.625979 4 C d 1 73 -0.500699 5 C d 1 - 53 0.247891 4 C px 28 0.236511 2 O d -2 - 42 -0.236511 3 O d -2 17 0.123786 1 Na d 1 - 63 0.123349 5 C px 49 -0.100620 4 C px - 25 -0.099308 2 O px 39 -0.099308 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446612D+00 Symmetry=a2 - MO Center= 5.1D-17, -3.4D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.625980 4 C d 1 73 -0.500702 5 C d 1 + 53 0.247885 4 C px 28 0.236510 2 O d -2 + 42 -0.236510 3 O d -2 17 0.123789 1 Na d 1 + 63 0.123350 5 C px 49 -0.100618 4 C px + 25 -0.099304 2 O px 39 -0.099304 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446608D+00 Symmetry=a2 + MO Center= -1.4D-16, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605274 4 C d -2 28 -0.290772 2 O d -2 - 42 -0.290772 3 O d -2 31 0.261642 2 O d 1 - 45 -0.261642 3 O d 1 70 0.217888 5 C d -2 - 25 0.137397 2 O px 39 -0.137397 3 O px - 14 0.084805 1 Na d -2 21 0.054871 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711221D+00 Symmetry=a2 - MO Center= 5.9D-17, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605277 4 C d -2 28 -0.290776 2 O d -2 + 42 -0.290776 3 O d -2 31 0.261638 2 O d 1 + 45 -0.261638 3 O d 1 70 0.217884 5 C d -2 + 25 0.137403 2 O px 39 -0.137403 3 O px + 14 0.084807 1 Na d -2 21 0.054863 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711219D+00 Symmetry=a2 + MO Center= 3.4D-16, 4.4D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969152 5 C d -2 28 0.129161 2 O d -2 - 42 0.129161 3 O d -2 31 -0.082721 2 O d 1 - 45 0.082721 3 O d 1 56 -0.071975 4 C d -2 - 21 -0.052231 2 O px 35 0.052231 3 O px - 25 0.046194 2 O px 39 -0.046194 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736535D+00 Symmetry=a1 - MO Center= 1.4D-16, -2.7D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969153 5 C d -2 28 0.129161 2 O d -2 + 42 0.129161 3 O d -2 31 -0.082718 2 O d 1 + 45 0.082718 3 O d 1 56 -0.071974 4 C d -2 + 21 -0.052229 2 O px 35 0.052229 3 O px + 25 0.046192 2 O px 39 -0.046192 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736533D+00 Symmetry=a1 + MO Center= 1.2D-16, -4.0D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.546207 2 O s 38 2.546207 3 O s - 55 1.601191 4 C pz 20 -1.150223 2 O s - 34 -1.150223 3 O s 52 -1.077891 4 C s - 26 0.940916 2 O py 40 -0.940916 3 O py - 9 -0.856861 1 Na pz 6 -0.811220 1 Na s - - Vector 61 Occ=0.000000D+00 E= 1.779692D+00 Symmetry=a1 - MO Center= -1.6D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + 24 2.546229 2 O s 38 2.546229 3 O s + 55 1.601019 4 C pz 20 -1.150254 2 O s + 34 -1.150254 3 O s 52 -1.078054 4 C s + 26 0.940920 2 O py 40 -0.940920 3 O py + 9 -0.856882 1 Na pz 6 -0.811247 1 Na s + + Vector 61 Occ=0.000000D+00 E= 1.779691D+00 Symmetry=a1 + MO Center= 5.5D-17, 9.3D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536659 4 C s 66 -1.358599 5 C s - 55 1.084093 4 C pz 24 -0.736313 2 O s - 38 -0.736313 3 O s 48 -0.641564 4 C s - 27 -0.465270 2 O pz 41 -0.465270 3 O pz - 58 0.443000 4 C d 0 20 0.382743 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834923D+00 Symmetry=b2 - MO Center= 4.1D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.536492 4 C s 66 -1.358651 5 C s + 55 1.084273 4 C pz 24 -0.736054 2 O s + 38 -0.736054 3 O s 48 -0.641595 4 C s + 27 -0.465295 2 O pz 41 -0.465295 3 O pz + 58 0.443023 4 C d 0 20 0.382639 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834917D+00 Symmetry=b2 + MO Center= 2.6D-18, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.556493 2 O d 0 44 -0.556493 3 O d 0 - 57 -0.483567 4 C d -1 68 0.468712 5 C py - 24 0.390374 2 O s 38 -0.390374 3 O s - 22 0.277916 2 O py 36 0.277916 3 O py - 15 0.261411 1 Na d -1 8 0.226578 1 Na py - + 57 -0.483556 4 C d -1 68 0.468872 5 C py + 24 0.390032 2 O s 38 -0.390032 3 O s + 22 0.277929 2 O py 36 0.277929 3 O py + 15 0.261385 1 Na d -1 8 0.226563 1 Na py + Vector 63 Occ=0.000000D+00 E= 1.861924D+00 Symmetry=a2 - MO Center= 9.8D-16, 3.6D-12, -3.9D-02, r^2= 1.9D+00 + MO Center= 9.7D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547341 2 O d 1 45 -0.547341 3 O d 1 - 28 0.452350 2 O d -2 42 0.452350 3 O d -2 - 14 0.112976 1 Na d -2 25 0.079424 2 O px - 39 -0.079424 3 O px 21 -0.052421 2 O px - 35 0.052421 3 O px 70 -0.031817 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.873130D+00 Symmetry=b1 - MO Center= -2.8D-17, -3.6D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547344 2 O d 1 45 -0.547344 3 O d 1 + 28 0.452346 2 O d -2 42 0.452346 3 O d -2 + 14 0.112980 1 Na d -2 25 0.079423 2 O px + 39 -0.079423 3 O px 21 -0.052419 2 O px + 35 0.052419 3 O px 70 -0.031818 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.873132D+00 Symmetry=b1 + MO Center= -2.4D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618914 2 O d 1 45 0.618914 3 O d 1 - 73 0.404782 5 C d 1 28 0.213901 2 O d -2 - 42 -0.213901 3 O d -2 17 0.189365 1 Na d 1 - 67 0.126722 5 C px 7 -0.125430 1 Na px - 59 0.100251 4 C d 1 53 -0.094375 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.899057D+00 Symmetry=b2 - MO Center= -9.0D-16, 4.2D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.618917 2 O d 1 45 0.618917 3 O d 1 + 73 0.404773 5 C d 1 28 0.213903 2 O d -2 + 42 -0.213903 3 O d -2 17 0.189369 1 Na d 1 + 67 0.126718 5 C px 7 -0.125434 1 Na px + 59 0.100255 4 C d 1 53 -0.094368 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.899049D+00 Symmetry=b2 + MO Center= -8.7D-16, 3.8D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.363708 4 C py 24 3.174280 2 O s - 38 -3.174280 3 O s 68 -1.541192 5 C py - 20 -1.133916 2 O s 34 1.133916 3 O s - 26 0.743236 2 O py 40 0.743236 3 O py - 76 -0.529322 6 H s 78 0.529322 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953411D+00 Symmetry=a1 - MO Center= 1.1D-16, -9.4D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.363571 4 C py 24 3.174215 2 O s + 38 -3.174215 3 O s 68 -1.541085 5 C py + 20 -1.133904 2 O s 34 1.133904 3 O s + 26 0.743220 2 O py 40 0.743220 3 O py + 76 -0.529285 6 H s 78 0.529285 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953406D+00 Symmetry=a1 + MO Center= 1.3D-16, -7.7D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.226849 4 C pz 52 -1.876320 4 C s - 24 0.996716 2 O s 38 0.996716 3 O s - 66 -0.903776 5 C s 9 0.789166 1 Na pz - 6 0.730119 1 Na s 30 -0.506388 2 O d 0 - 44 -0.506388 3 O d 0 26 0.503820 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.001081D+00 Symmetry=b2 - MO Center= 2.5D-17, -6.6D-14, 3.3D-01, r^2= 2.3D+00 + 55 2.226831 4 C pz 52 -1.876340 4 C s + 24 0.996696 2 O s 38 0.996696 3 O s + 66 -0.903750 5 C s 9 0.789178 1 Na pz + 6 0.730135 1 Na s 30 -0.506390 2 O d 0 + 44 -0.506390 3 O d 0 26 0.503818 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.001075D+00 Symmetry=b2 + MO Center= 2.1D-17, -7.3D-14, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.352855 4 C py 24 1.497217 2 O s - 38 -1.497217 3 O s 68 -0.950972 5 C py - 27 0.620982 2 O pz 41 -0.620982 3 O pz - 32 0.463042 2 O d 2 46 -0.463042 3 O d 2 - 71 0.414707 5 C d -1 57 -0.408998 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079451D+00 Symmetry=a1 - MO Center= 5.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 + 54 2.352984 4 C py 24 1.497320 2 O s + 38 -1.497320 3 O s 68 -0.951055 5 C py + 27 0.620999 2 O pz 41 -0.620999 3 O pz + 32 0.463045 2 O d 2 46 -0.463045 3 O d 2 + 71 0.414705 5 C d -1 57 -0.408996 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079446D+00 Symmetry=a1 + MO Center= 7.5D-17, -1.1D-13, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.385174 5 C s 55 -0.808278 4 C pz - 74 -0.696685 5 C d 2 24 -0.551203 2 O s - 38 -0.551203 3 O s 62 -0.464770 5 C s - 60 -0.404350 4 C d 2 69 -0.391168 5 C pz - 75 -0.366528 6 H s 77 -0.366528 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.097217D+00 Symmetry=b1 - MO Center= -1.2D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.385162 5 C s 55 -0.808304 4 C pz + 74 -0.696673 5 C d 2 24 -0.551214 2 O s + 38 -0.551214 3 O s 62 -0.464762 5 C s + 60 -0.404367 4 C d 2 69 -0.391166 5 C pz + 75 -0.366522 6 H s 77 -0.366522 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.097211D+00 Symmetry=b1 + MO Center= -1.9D-17, -2.1D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701602 5 C d 1 53 -0.603325 4 C px - 28 0.420184 2 O d -2 42 -0.420184 3 O d -2 - 31 -0.382103 2 O d 1 45 -0.382103 3 O d 1 - 25 0.327426 2 O px 39 0.327426 3 O px - 67 0.276918 5 C px 49 -0.244195 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.120868D+00 Symmetry=b2 - MO Center= -4.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701601 5 C d 1 53 -0.603324 4 C px + 28 0.420188 2 O d -2 42 -0.420188 3 O d -2 + 31 -0.382099 2 O d 1 45 -0.382099 3 O d 1 + 25 0.327423 2 O px 39 0.327423 3 O px + 67 0.276919 5 C px 49 -0.244186 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.120863D+00 Symmetry=b2 + MO Center= -5.7D-17, 2.0D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.107860 4 C py 24 1.570414 2 O s - 38 -1.570414 3 O s 68 -1.346180 5 C py - 71 -0.760312 5 C d -1 75 -0.640279 6 H s - 77 0.640279 7 H s 20 -0.505791 2 O s - 34 0.505791 3 O s 27 0.475191 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198619D+00 Symmetry=a1 - MO Center= 6.9D-17, -5.7D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.107846 4 C py 24 1.570403 2 O s + 38 -1.570403 3 O s 68 -1.346183 5 C py + 71 -0.760308 5 C d -1 75 -0.640279 6 H s + 77 0.640279 7 H s 20 -0.505792 2 O s + 34 0.505792 3 O s 27 0.475183 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198614D+00 Symmetry=a1 + MO Center= 6.9D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.196477 4 C pz 69 0.750906 5 C pz - 74 -0.668304 5 C d 2 66 -0.609073 5 C s - 72 -0.566977 5 C d 0 24 0.503722 2 O s - 38 0.503722 3 O s 60 0.449889 4 C d 2 - 75 -0.366584 6 H s 77 -0.366584 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.475157D+00 Symmetry=a1 - MO Center= 3.4D-16, -2.3D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.196441 4 C pz 69 0.750889 5 C pz + 74 -0.668323 5 C d 2 66 -0.609013 5 C s + 72 -0.566965 5 C d 0 24 0.503715 2 O s + 38 0.503715 3 O s 60 0.449883 4 C d 2 + 75 -0.366595 6 H s 77 -0.366595 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.475150D+00 Symmetry=a1 + MO Center= 3.4D-16, -1.9D-16, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.117627 5 C s 52 -2.486242 4 C s - 55 -2.252709 4 C pz 69 -1.458021 5 C pz - 72 0.863645 5 C d 0 60 0.611747 4 C d 2 - 58 -0.501019 4 C d 0 48 0.419423 4 C s - 51 -0.383354 4 C pz 65 -0.342429 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.507376D+00 Symmetry=b1 - MO Center= -2.2D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.117651 5 C s 52 -2.486235 4 C s + 55 -2.252733 4 C pz 69 -1.458032 5 C pz + 72 0.863647 5 C d 0 60 0.611731 4 C d 2 + 58 -0.501012 4 C d 0 48 0.419436 4 C s + 51 -0.383358 4 C pz 65 -0.342425 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.507364D+00 Symmetry=b1 + MO Center= -2.3D-16, -3.4D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.892801 4 C d 1 28 -0.582714 2 O d -2 - 42 0.582714 3 O d -2 73 0.458105 5 C d 1 - 25 -0.282538 2 O px 39 -0.282538 3 O px - 53 0.208522 4 C px 49 0.183588 4 C px - 17 -0.069016 1 Na d 1 63 0.061399 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667988D+00 Symmetry=a2 - MO Center= 1.0D-16, -2.0D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.892796 4 C d 1 28 -0.582707 2 O d -2 + 42 0.582707 3 O d -2 73 0.458110 5 C d 1 + 25 -0.282531 2 O px 39 -0.282531 3 O px + 53 0.208513 4 C px 49 0.183577 4 C px + 17 -0.069016 1 Na d 1 63 0.061398 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667974D+00 Symmetry=a2 + MO Center= 3.1D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034917 4 C d -2 28 0.548444 2 O d -2 - 42 0.548444 3 O d -2 31 -0.422803 2 O d 1 - 45 0.422803 3 O d 1 25 0.251473 2 O px - 39 -0.251473 3 O px 70 -0.113215 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.813262D+00 Symmetry=b2 - MO Center= -2.3D-17, 1.4D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.034906 4 C d -2 28 0.548440 2 O d -2 + 42 0.548440 3 O d -2 31 -0.422798 2 O d 1 + 45 0.422798 3 O d 1 25 0.251469 2 O px + 39 -0.251469 3 O px 70 -0.113216 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.813242D+00 Symmetry=b2 + MO Center= 4.5D-16, 8.2D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.304330 2 O s 38 -2.304330 3 O s - 54 2.129088 4 C py 27 0.916587 2 O pz - 41 -0.916587 3 O pz 50 0.870679 4 C py - 20 -0.839886 2 O s 34 0.839886 3 O s - 26 0.823384 2 O py 40 0.823384 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942074D+00 Symmetry=a1 - MO Center= -8.5D-18, -5.6D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.304271 2 O s 38 -2.304271 3 O s + 54 2.129062 4 C py 27 0.916572 2 O pz + 41 -0.916572 3 O pz 50 0.870651 4 C py + 20 -0.839870 2 O s 34 0.839870 3 O s + 26 0.823363 2 O py 40 0.823363 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.942062D+00 Symmetry=a1 + MO Center= -1.4D-17, -4.0D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602126 4 C s 24 2.495733 2 O s - 38 2.495733 3 O s 55 1.719724 4 C pz - 26 1.439629 2 O py 40 -1.439629 3 O py - 48 -1.378343 4 C s 32 -0.720748 2 O d 2 - 46 -0.720748 3 O d 2 20 -0.715237 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.005763D+00 Symmetry=b2 - MO Center= 5.7D-17, 3.4D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.602111 4 C s 24 2.495674 2 O s + 38 2.495674 3 O s 55 1.719697 4 C pz + 26 1.439605 2 O py 40 -1.439605 3 O py + 48 -1.378251 4 C s 32 -0.720739 2 O d 2 + 46 -0.720739 3 O d 2 20 -0.715238 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.005754D+00 Symmetry=b2 + MO Center= -1.6D-16, 2.5D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.867898 2 O s 38 -1.867898 3 O s - 54 1.502245 4 C py 57 -1.163753 4 C d -1 - 50 1.120006 4 C py 26 0.909623 2 O py - 40 0.909623 3 O py 32 -0.612160 2 O d 2 - 46 0.612160 3 O d 2 68 -0.575010 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116503D+00 Symmetry=a1 - MO Center= -3.1D-17, 3.7D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.867928 2 O s 38 -1.867928 3 O s + 54 1.502309 4 C py 57 -1.163743 4 C d -1 + 50 1.119990 4 C py 26 0.909631 2 O py + 40 0.909631 3 O py 32 -0.612156 2 O d 2 + 46 0.612156 3 O d 2 68 -0.575039 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116485D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.051011 4 C s 58 -1.002848 4 C d 0 - 60 -0.911030 4 C d 2 24 -0.768626 2 O s - 38 -0.768626 3 O s 29 -0.740808 2 O d -1 - 43 0.740808 3 O d -1 27 -0.623217 2 O pz - 41 -0.623217 3 O pz 48 0.593221 4 C s - + 52 1.051094 4 C s 58 -1.002821 4 C d 0 + 60 -0.911037 4 C d 2 24 -0.768708 2 O s + 38 -0.768708 3 O s 29 -0.740814 2 O d -1 + 43 0.740814 3 O d -1 27 -0.623217 2 O pz + 41 -0.623217 3 O pz 48 0.593230 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -16854,117 +16115,105 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561682 + x = 0.00000000 y = 0.00000000 z = -0.20561366 moments of inertia (a.u.) ------------------ - 724.167275869073 0.000000000000 0.000000000000 - 0.000000000000 572.939849452777 0.000000000000 - 0.000000000000 0.000000000000 151.227426416297 - + 724.164963444402 0.000000000000 0.000000000000 + 0.000000000000 572.935181315753 0.000000000000 + 0.000000000000 0.000000000000 151.229782128649 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 -2.504758 -2.146623 1.185505 -1.543640 - - 2 2 0 0 -20.397151 -11.223535 -9.173615 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.504700 -2.146642 1.185468 -1.543527 + + 2 2 0 0 -20.397177 -11.223545 -9.173631 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.419231 -53.159566 -51.988348 78.728683 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.567348 -161.812386 -148.198921 305.443958 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 2 0 -26.419318 -53.160212 -51.988960 78.729855 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.567458 -161.811257 -148.197854 305.441652 + Parallel integral file used 31 records with 0 large values Line search: - step= 1.00 grad=-2.8D-05 hess= 8.3D-06 energy= -390.213862 mode=downhill - new step= 1.66 predicted energy= -390.213865 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.8D-05 hess= 8.4D-06 energy= -390.213865 mode=downhill + new step= 1.66 predicted energy= -390.213868 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00151758 - 2 o 8.0000 0.00000000 -1.12674675 -0.00375513 - 3 o 8.0000 0.00000000 1.12674675 -0.00375513 - 4 c 6.0000 0.00000000 0.00000000 0.59985211 - 5 c 6.0000 0.00000000 0.00000000 2.06917015 - 6 h 1.0000 0.00000000 -0.93585243 2.62022402 - 7 h 1.0000 0.00000000 0.93585243 2.62022402 - + 1 na 11.0000 0.00000000 0.00000000 -2.00149029 + 2 o 8.0000 0.00000000 -1.12676126 -0.00376444 + 3 o 8.0000 0.00000000 1.12676126 -0.00376444 + 4 c 6.0000 0.00000000 0.00000000 0.59984968 + 5 c 6.0000 0.00000000 0.00000000 2.06916632 + 6 h 1.0000 0.00000000 -0.93584698 2.62022282 + 7 h 1.0000 0.00000000 0.93584698 2.62022282 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0866596136 + Effective nuclear repulsion energy (a.u.) 169.0865453469 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5537209293 - + 0.0000000000 0.0000000000 -1.5535106622 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -16979,18 +16228,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -17000,17 +16249,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78231978 1.755 - 2 0.00000000 -2.12924261 -0.00709616 1.720 - 3 0.00000000 2.12924261 -0.00709616 1.720 - 4 0.00000000 0.00000000 1.13355613 2.000 - 5 0.00000000 0.00000000 3.91016461 2.000 - 6 0.00000000 -1.76850465 4.95150543 1.300 - 7 0.00000000 1.76850465 4.95150543 1.300 + 1 0.00000000 0.00000000 -3.78226821 1.755 + 2 0.00000000 -2.12927004 -0.00711375 1.720 + 3 0.00000000 2.12927004 -0.00711375 1.720 + 4 0.00000000 0.00000000 1.13355153 2.000 + 5 0.00000000 0.00000000 3.91015737 2.000 + 6 0.00000000 -1.76849435 4.95150315 1.300 + 7 0.00000000 1.76849435 4.95150315 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -17023,8 +16272,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.409 angstrom**2 - molecular volume = 64.357 angstrom**3 + molecular surface = 108.408 angstrom**2 + molecular volume = 86.647 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -17045,7 +16294,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17063,7 +16312,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -17072,7 +16321,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -17087,7 +16336,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17102,7 +16351,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17116,16 +16365,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 a1 8 b1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -17133,17 +16382,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -17151,1663 +16400,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 36.1 - Time prior to 1st pass: 36.1 + + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120109 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640537 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648626980 -5.59D+02 1.81D-03 2.73D-03 36.7 + d= 0,ls=0.0,diis 1 -390.1648666969 -5.59D+02 1.81D-03 2.73D-03 13.4 1.81D-03 2.66D-03 - d= 0,ls=0.0,diis 2 -390.1677410560 -2.88D-03 4.63D-04 1.27D-03 36.9 - 4.47D-04 1.21D-03 - d= 0,ls=0.0,diis 3 -390.1681845358 -4.43D-04 1.45D-04 2.64D-04 37.1 + d= 0,ls=0.0,diis 2 -390.1677450078 -2.88D-03 4.63D-04 1.27D-03 13.5 + 4.48D-04 1.21D-03 + d= 0,ls=0.0,diis 3 -390.1681885134 -4.44D-04 1.45D-04 2.64D-04 13.5 1.40D-04 2.60D-04 - d= 0,ls=0.0,diis 4 -390.1682674075 -8.29D-05 4.95D-05 5.32D-05 37.3 + d= 0,ls=0.0,diis 4 -390.1682713945 -8.29D-05 4.95D-05 5.32D-05 13.6 4.90D-05 5.29D-05 - d= 0,ls=0.0,diis 5 -390.1682873087 -1.99D-05 1.36D-05 1.91D-06 37.5 + d= 0,ls=0.0,diis 5 -390.1682912990 -1.99D-05 1.36D-05 1.91D-06 13.7 1.22D-05 1.61D-06 - d= 0,ls=0.0,diis 6 -390.1682882286 -9.20D-07 2.04D-06 1.37D-08 37.7 + d= 0,ls=0.0,diis 6 -390.1682922190 -9.20D-07 2.04D-06 1.37D-08 13.8 2.20D-06 1.62D-08 - Alternative 1 - -atmefc- energy = 0.354264667098 - -elcefc- energy = -0.438049210387 - -efcefc- energy = 0.041892271645 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.041892271645 - -allefc- energy = -0.083784543289 -0.083784543289 - -ecos - energy = 0.396156938743 - Alternative 2 - -atmefc- energy = 0.354264667098 - -elcefc- energy = -0.438049210387 - -allefc- energy = -0.083784543289 - -solnrg- energy = -0.041892271645 - -ecos - energy = 0.396156938743 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101805132 -4.19D-02 1.59D-03 2.50D-03 38.0 + d= 0,ls=0.0,diis 1 -390.2101835794 -4.19D-02 1.59D-03 2.50D-03 13.9 1.59D-03 2.46D-03 - Alternative 1 - -atmefc- energy = 0.377134578431 - -elcefc- energy = -0.475433970229 - -efcefc- energy = 0.049149695899 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049149695899 - -allefc- energy = -0.098299391798 -0.098299391798 - -ecos - energy = 0.426284274330 - Alternative 2 - -atmefc- energy = 0.377134578431 - -elcefc- energy = -0.475433970229 - -allefc- energy = -0.098299391798 - -solnrg- energy = -0.049149695899 - -ecos - energy = 0.426284274330 - d= 0,ls=0.0,diis 2 -390.2134951093 -3.31D-03 3.78D-04 8.96D-04 38.2 - 3.60D-04 8.65D-04 - Alternative 1 - -atmefc- energy = 0.365757012921 - -elcefc- energy = -0.462937373663 - -efcefc- energy = 0.048590180371 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048590180371 - -allefc- energy = -0.097180360742 -0.097180360742 - -ecos - energy = 0.414347193292 - Alternative 2 - -atmefc- energy = 0.365757012921 - -elcefc- energy = -0.462937373663 - -allefc- energy = -0.097180360742 - -solnrg- energy = -0.048590180371 - -ecos - energy = 0.414347193292 - d= 0,ls=0.0,diis 3 -390.2137286393 -2.34D-04 1.46D-04 3.56D-04 38.5 + d= 0,ls=0.0,diis 2 -390.2134980745 -3.31D-03 3.78D-04 8.96D-04 14.0 + 3.60D-04 8.66D-04 + d= 0,ls=0.0,diis 3 -390.2137315959 -2.34D-04 1.46D-04 3.56D-04 14.0 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367939793155 - -elcefc- energy = -0.465781911911 - -efcefc- energy = 0.048921059378 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048921059378 - -allefc- energy = -0.097842118756 -0.097842118756 - -ecos - energy = 0.416860852533 - Alternative 2 - -atmefc- energy = 0.367939793155 - -elcefc- energy = -0.465781911911 - -allefc- energy = -0.097842118756 - -solnrg- energy = -0.048921059378 - -ecos - energy = 0.416860852533 - d= 0,ls=0.0,diis 4 -390.2138483085 -1.20D-04 4.58D-05 4.13D-05 38.7 + d= 0,ls=0.0,diis 4 -390.2138512728 -1.20D-04 4.58D-05 4.13D-05 14.1 4.54D-05 4.05D-05 - Alternative 1 - -atmefc- energy = 0.368418912874 - -elcefc- energy = -0.466403674607 - -efcefc- energy = 0.048992380866 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048992380866 - -allefc- energy = -0.097984761733 -0.097984761733 - -ecos - energy = 0.417411293740 - Alternative 2 - -atmefc- energy = 0.368418912874 - -elcefc- energy = -0.466403674607 - -allefc- energy = -0.097984761733 - -solnrg- energy = -0.048992380866 - -ecos - energy = 0.417411293740 - d= 0,ls=0.0,diis 5 -390.2138650085 -1.67D-05 1.02D-05 1.12D-06 39.0 + d= 0,ls=0.0,diis 5 -390.2138679738 -1.67D-05 1.02D-05 1.12D-06 14.2 8.97D-06 9.42D-07 - Alternative 1 - -atmefc- energy = 0.367971360311 - -elcefc- energy = -0.465979341431 - -efcefc- energy = 0.049003990560 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049003990560 - -allefc- energy = -0.098007981120 -0.098007981120 - -ecos - energy = 0.416975350871 - Alternative 2 - -atmefc- energy = 0.367971360311 - -elcefc- energy = -0.465979341431 - -allefc- energy = -0.098007981120 - -solnrg- energy = -0.049003990560 - -ecos - energy = 0.416975350871 - d= 0,ls=0.0,diis 6 -390.2138655351 -5.27D-07 1.48D-06 1.86D-08 39.2 + d= 0,ls=0.0,diis 6 -390.2138685004 -5.27D-07 1.48D-06 1.86D-08 14.3 1.66D-06 1.98D-08 - Total DFT energy = -390.213865535127 - One electron energy = -877.700809147200 - Coulomb energy = 361.319388986315 - Exchange-Corr. energy = -43.336080338762 - Nuclear repulsion energy = 169.086659613649 + Total DFT energy = -390.213868500364 + One electron energy = -877.700568088829 + Coulomb energy = 361.319257275693 + Exchange-Corr. energy = -43.336065290453 + Nuclear repulsion energy = 169.086545346896 - COSMO energy = 0.416975350871 + COSMO energy = 0.416962256329 - Numeric. integr. density = 40.999998570051 + Numeric. integr. density = 41.000002867195 - Total iterative time = 3.1s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -390.168288228583 - sol phase energy = -390.213865535127 - (electrostatic) solvation energy = 0.045577306543 ( 28.60 kcal/mol) - + gas phase energy = -390.168292218954 + sol phase energy = -390.213868500364 + (electrostatic) solvation energy = 0.045576281410 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.5D-23, -5.9D-22, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -5.8D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909420D+01 Symmetry=b2 - MO Center= -3.6D-17, -9.4D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= 7.2D-18, 1.6D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909413D+01 Symmetry=a1 - MO Center= -1.4D-20, 9.4D-11, -3.7D-03, r^2= 1.3D+00 + MO Center= 9.0D-29, -1.6D-10, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027564D+01 Symmetry=a1 - MO Center= -1.3D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027565D+01 Symmetry=a1 + MO Center= 7.3D-20, -7.6D-18, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.995136 4 C s 48 0.036589 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019471D+01 Symmetry=a1 - MO Center= 1.3D-20, 2.5D-20, 2.1D+00, r^2= 2.8D-02 + 47 0.995136 4 C s 48 0.036588 4 C s + + Vector 5 Occ=1.000000D+00 E=-1.019472D+01 Symmetry=a1 + MO Center= -1.5D-21, 3.7D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035514 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 - MO Center= 1.7D-17, -8.2D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182366D+00 Symmetry=a1 + MO Center= -2.8D-17, -1.3D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115117D+00 Symmetry=b1 - MO Center= -3.1D-14, -1.8D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 + MO Center= 4.8D-14, 6.4D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996057 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115089D+00 Symmetry=a1 - MO Center= 3.1D-14, 8.1D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=a1 + MO Center= -4.8D-14, -3.9D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983906 1 Na pz 24 0.040797 2 O s - 38 0.040797 3 O s 20 0.035888 2 O s - 34 0.035888 3 O s 48 0.028620 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114169D+00 Symmetry=b2 - MO Center= 1.6D-17, -5.1D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.983905 1 Na pz 24 0.040798 2 O s + 38 0.040798 3 O s 20 0.035889 2 O s + 34 0.035889 3 O s 48 0.028620 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114168D+00 Symmetry=b2 + MO Center= 9.2D-18, 2.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995053 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023824D+00 Symmetry=a1 - MO Center= 6.4D-18, 4.7D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023818D+00 Symmetry=a1 + MO Center= -5.6D-17, 1.1D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280468 2 O s 34 0.280468 3 O s - 24 0.273586 2 O s 38 0.273586 3 O s - 48 0.255932 4 C s 5 -0.152414 1 Na pz - 47 -0.133339 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098661 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.329781D-01 Symmetry=b2 - MO Center= 5.0D-31, -5.2D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.280469 2 O s 34 0.280469 3 O s + 24 0.273589 2 O s 38 0.273589 3 O s + 48 0.255930 4 C s 5 -0.152418 1 Na pz + 47 -0.133337 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098660 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.329748D-01 Symmetry=b2 + MO Center= 7.1D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337146 2 O s 38 -0.337146 3 O s - 20 0.331756 2 O s 34 -0.331756 3 O s - 50 -0.255713 4 C py 19 -0.151905 2 O s - 33 0.151905 3 O s 22 0.076077 2 O py - 36 0.076077 3 O py 23 0.050827 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.152985D-01 Symmetry=a1 - MO Center= 1.6D-17, -9.5D-16, 1.7D+00, r^2= 1.3D+00 + 24 0.337151 2 O s 38 -0.337151 3 O s + 20 0.331757 2 O s 34 -0.331757 3 O s + 50 -0.255705 4 C py 19 -0.151905 2 O s + 33 0.151905 3 O s 22 0.076076 2 O py + 36 0.076076 3 O py 23 0.050826 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.153010D-01 Symmetry=a1 + MO Center= 1.1D-16, 3.8D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376888 5 C s 66 0.374221 5 C s - 51 0.212769 4 C pz 61 -0.191776 5 C s - 48 0.121655 4 C s 75 0.120469 6 H s - 77 0.120469 7 H s 24 -0.114438 2 O s - 38 -0.114438 3 O s 20 -0.096381 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.111249D-01 Symmetry=a1 - MO Center= -7.0D-17, 6.5D-16, 1.2D+00, r^2= 2.7D+00 + 62 0.376888 5 C s 66 0.374220 5 C s + 51 0.212768 4 C pz 61 -0.191776 5 C s + 48 0.121658 4 C s 75 0.120469 6 H s + 77 0.120469 7 H s 24 -0.114441 2 O s + 38 -0.114441 3 O s 20 -0.096384 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.111282D-01 Symmetry=a1 + MO Center= 2.7D-17, 5.3D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.312153 5 C pz 48 -0.270246 4 C s - 52 -0.238078 4 C s 24 0.219642 2 O s + 65 0.312154 5 C pz 48 -0.270249 4 C s + 52 -0.238083 4 C s 24 0.219642 2 O s 38 0.219642 3 O s 20 0.143266 2 O s 34 0.143266 3 O s 66 0.135231 5 C s 22 -0.133564 2 O py 36 0.133564 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.446937D-01 Symmetry=b2 - MO Center= 2.1D-16, 1.7D-14, 1.5D+00, r^2= 2.7D+00 + + Vector 14 Occ=1.000000D+00 E=-4.446949D-01 Symmetry=b2 + MO Center= 1.0D-16, -7.2D-14, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.377826 5 C py 50 0.213007 4 C py - 75 -0.182812 6 H s 77 0.182812 7 H s - 68 0.173684 5 C py 23 -0.163582 2 O pz - 37 0.163582 3 O pz 24 0.161079 2 O s - 38 -0.161079 3 O s 22 -0.120427 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346283D-01 Symmetry=a1 - MO Center= -1.0D-15, -1.9D-14, 5.3D-01, r^2= 2.4D+00 + 64 0.377831 5 C py 50 0.213005 4 C py + 75 -0.182814 6 H s 77 0.182814 7 H s + 68 0.173685 5 C py 23 -0.163578 2 O pz + 37 0.163578 3 O pz 24 0.161075 2 O s + 38 -0.161075 3 O s 22 -0.120424 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346278D-01 Symmetry=a1 + MO Center= -1.3D-15, 9.0D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342363 4 C pz 22 -0.303953 2 O py - 36 0.303953 3 O py 65 -0.235309 5 C pz - 24 0.204755 2 O s 38 0.204755 3 O s + 51 0.342366 4 C pz 22 -0.303951 2 O py + 36 0.303951 3 O py 65 -0.235314 5 C pz + 24 0.204752 2 O s 38 0.204752 3 O s 26 -0.177124 2 O py 40 0.177124 3 O py - 69 -0.128617 5 C pz 20 0.112811 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055322D-01 Symmetry=b1 - MO Center= 9.0D-16, 3.6D-15, 4.2D-01, r^2= 1.7D+00 + 69 -0.128618 5 C pz 20 0.112809 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055292D-01 Symmetry=b1 + MO Center= 9.0D-16, 6.4D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365500 4 C px 21 0.303124 2 O px - 35 0.303124 3 O px 25 0.187345 2 O px - 39 0.187345 3 O px 53 0.188095 4 C px - 63 0.173228 5 C px 67 0.105428 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.878279D-01 Symmetry=b2 - MO Center= -1.9D-16, 6.7D-15, 8.0D-01, r^2= 3.1D+00 + 49 0.365499 4 C px 21 0.303122 2 O px + 35 0.303122 3 O px 25 0.187345 2 O px + 39 0.187345 3 O px 53 0.188097 4 C px + 63 0.173234 5 C px 67 0.105432 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.878274D-01 Symmetry=b2 + MO Center= -4.3D-16, -1.8D-14, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299219 4 C py 64 -0.267446 5 C py - 22 -0.255277 2 O py 36 -0.255277 3 O py - 23 -0.194146 2 O pz 37 0.194146 3 O pz - 75 0.154472 6 H s 77 -0.154472 7 H s - 26 -0.153639 2 O py 40 -0.153639 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.650881D-01 Symmetry=a1 - MO Center= -7.4D-17, 1.3D-14, 2.2D-01, r^2= 2.3D+00 + 50 0.299222 4 C py 64 -0.267442 5 C py + 22 -0.255279 2 O py 36 -0.255279 3 O py + 23 -0.194148 2 O pz 37 0.194148 3 O pz + 75 0.154470 6 H s 77 -0.154470 7 H s + 26 -0.153641 2 O py 40 -0.153641 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.650893D-01 Symmetry=a1 + MO Center= -3.1D-16, 1.2D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403570 2 O pz 37 0.403570 3 O pz - 27 0.281459 2 O pz 41 0.281459 3 O pz - 65 0.239263 5 C pz 66 -0.232373 5 C s - 6 -0.182378 1 Na s 51 -0.128437 4 C pz - 69 0.110074 5 C pz 76 0.100776 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623626D-01 Symmetry=a2 - MO Center= -2.1D-16, 8.8D-16, 7.9D-03, r^2= 1.8D+00 + 23 0.403573 2 O pz 37 0.403573 3 O pz + 27 0.281461 2 O pz 41 0.281461 3 O pz + 65 0.239256 5 C pz 66 -0.232369 5 C s + 6 -0.182380 1 Na s 51 -0.128434 4 C pz + 69 0.110068 5 C pz 76 0.100774 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623634D-01 Symmetry=a2 + MO Center= -5.3D-16, -6.9D-15, 7.9D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.456676 2 O px 35 -0.456676 3 O px 25 0.356788 2 O px 39 -0.356788 3 O px - 56 -0.040924 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.414841D-01 Symmetry=b2 - MO Center= -6.8D-17, -1.7D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040923 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.414861D-01 Symmetry=b2 + MO Center= -5.1D-17, -2.0D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336374 2 O pz 37 0.336374 3 O pz - 22 0.321000 2 O py 36 0.321000 3 O py - 26 0.259004 2 O py 40 0.259004 3 O py + 22 0.320999 2 O py 36 0.320999 3 O py + 26 0.259003 2 O py 40 0.259003 3 O py 27 -0.228267 2 O pz 41 0.228267 3 O pz - 54 0.148964 4 C py 64 -0.074310 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313540D-01 Symmetry=b1 - MO Center= -3.0D-17, -5.9D-15, 1.7D+00, r^2= 1.9D+00 + 54 0.148961 4 C py 64 -0.074309 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313554D-01 Symmetry=b1 + MO Center= -5.2D-16, 2.1D-15, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549954 5 C px 67 0.470252 5 C px - 21 -0.207965 2 O px 35 -0.207965 3 O px - 25 -0.155665 2 O px 39 -0.155665 3 O px - 7 -0.043892 1 Na px 59 -0.031710 4 C d 1 - 49 0.030380 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.138633D-03 Symmetry=a1 - MO Center= -9.3D-17, -1.7D-16, -2.3D+00, r^2= 9.0D+00 + 63 0.549950 5 C px 67 0.470248 5 C px + 21 -0.207970 2 O px 35 -0.207970 3 O px + 25 -0.155668 2 O px 39 -0.155668 3 O px + 7 -0.043893 1 Na px 59 -0.031710 4 C d 1 + 49 0.030383 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.138524D-03 Symmetry=a1 + MO Center= 5.2D-15, -5.6D-14, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141453 1 Na s 2 -0.199680 1 Na s - 66 -0.189408 5 C s 24 -0.130619 2 O s - 38 -0.130619 3 O s 9 -0.111071 1 Na pz - 6 -0.092594 1 Na s 23 0.067517 2 O pz - 37 0.067517 3 O pz 20 -0.059468 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857697D-02 Symmetry=b1 - MO Center= 7.3D-15, 3.8D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141461 1 Na s 2 -0.199679 1 Na s + 66 -0.189409 5 C s 24 -0.130623 2 O s + 38 -0.130623 3 O s 9 -0.111073 1 Na pz + 6 -0.092603 1 Na s 23 0.067516 2 O pz + 37 0.067516 3 O pz 20 -0.059469 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857692D-02 Symmetry=b1 + MO Center= -5.2D-15, 4.3D-17, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022639 1 Na px 49 -0.150269 4 C px - 53 -0.149697 4 C px 3 -0.058921 1 Na px - 67 0.052063 5 C px 7 -0.030116 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916726D-02 Symmetry=b2 - MO Center= 4.7D-17, 6.9D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022636 1 Na px 49 -0.150280 4 C px + 53 -0.149710 4 C px 3 -0.058921 1 Na px + 67 0.052071 5 C px 7 -0.030116 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916728D-02 Symmetry=b2 + MO Center= 1.4D-16, 2.4D-12, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086442 1 Na py 24 0.112716 2 O s - 38 -0.112716 3 O s 8 -0.090125 1 Na py - 50 0.052845 4 C py 26 -0.050046 2 O py - 40 -0.050046 3 O py 4 -0.049080 1 Na py - 20 0.047943 2 O s 34 -0.047943 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.526506D-02 Symmetry=a1 - MO Center= -7.5D-15, -4.9D-15, -1.7D+00, r^2= 1.6D+01 + 12 1.086444 1 Na py 24 0.112718 2 O s + 38 -0.112718 3 O s 8 -0.090128 1 Na py + 50 0.052846 4 C py 26 -0.050046 2 O py + 40 -0.050046 3 O py 4 -0.049079 1 Na py + 20 0.047944 2 O s 34 -0.047944 3 O s + + Vector 25 Occ=0.000000D+00 E= 3.526475D-02 Symmetry=a1 + MO Center= 1.0D-15, -2.5D-12, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224413 1 Na pz 10 0.453544 1 Na s - 6 -0.355607 1 Na s 66 -0.249885 5 C s - 9 -0.230853 1 Na pz 24 -0.178375 2 O s - 38 -0.178375 3 O s 55 -0.111807 4 C pz - 52 -0.097694 4 C s 76 0.094202 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.296519D-02 Symmetry=b1 - MO Center= -6.3D-16, 1.1D-15, 5.3D-01, r^2= 2.6D+00 + 13 1.224413 1 Na pz 10 0.453543 1 Na s + 6 -0.355610 1 Na s 66 -0.249881 5 C s + 9 -0.230856 1 Na pz 24 -0.178376 2 O s + 38 -0.178376 3 O s 55 -0.111817 4 C pz + 52 -0.097684 4 C s 76 0.094200 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.295775D-02 Symmetry=b1 + MO Center= -1.2D-16, -1.8D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635204 4 C px 49 0.575964 4 C px - 67 -0.355211 5 C px 25 -0.342165 2 O px - 39 -0.342165 3 O px 21 -0.298712 2 O px - 35 -0.298712 3 O px 11 0.247927 1 Na px - 63 -0.229956 5 C px 7 -0.151997 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324819D-01 Symmetry=a1 - MO Center= 1.9D-16, 5.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635191 4 C px 49 0.575960 4 C px + 67 -0.355213 5 C px 25 -0.342157 2 O px + 39 -0.342157 3 O px 21 -0.298711 2 O px + 35 -0.298711 3 O px 11 0.247936 1 Na px + 63 -0.229960 5 C px 7 -0.151981 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324826D-01 Symmetry=a1 + MO Center= -3.8D-15, 1.3D-13, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.980935 1 Na s 10 -1.705352 1 Na s - 9 -0.421363 1 Na pz 13 0.369540 1 Na pz - 66 0.132901 5 C s 76 -0.095744 6 H s - 78 -0.095744 7 H s 5 0.075311 1 Na pz + 6 1.980927 1 Na s 10 -1.705343 1 Na s + 9 -0.421383 1 Na pz 13 0.369548 1 Na pz + 66 0.132904 5 C s 76 -0.095739 6 H s + 78 -0.095739 7 H s 5 0.075315 1 Na pz 23 0.074942 2 O pz 37 0.074942 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.500296D-01 Symmetry=a1 - MO Center= -8.8D-17, -1.2D-16, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.500304D-01 Symmetry=a1 + MO Center= -4.5D-16, 2.5D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.822425 5 C s 76 -1.406559 6 H s - 78 -1.406559 7 H s 69 0.689190 5 C pz - 10 0.381981 1 Na s 13 0.252654 1 Na pz - 65 0.245505 5 C pz 6 -0.233402 1 Na s - 62 0.175372 5 C s 61 -0.121266 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.678640D-01 Symmetry=b2 - MO Center= 2.7D-17, -5.5D-15, 9.4D-01, r^2= 9.5D+00 + 66 1.822446 5 C s 76 -1.406568 6 H s + 78 -1.406568 7 H s 69 0.689190 5 C pz + 10 0.381972 1 Na s 13 0.252652 1 Na pz + 65 0.245503 5 C pz 6 -0.233386 1 Na s + 62 0.175373 5 C s 61 -0.121266 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.678634D-01 Symmetry=b2 + MO Center= -4.8D-16, -5.1D-15, 9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.267964 6 H s 78 -1.267964 7 H s - 68 1.154011 5 C py 8 0.852248 1 Na py - 12 -0.485407 1 Na py 64 0.332906 5 C py - 54 -0.151505 4 C py 4 -0.134505 1 Na py - 50 0.105996 4 C py 24 0.066703 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771613D-01 Symmetry=b1 - MO Center= 6.9D-16, 1.1D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.267985 6 H s 78 -1.267985 7 H s + 68 1.154024 5 C py 8 0.852219 1 Na py + 12 -0.485390 1 Na py 64 0.332910 5 C py + 54 -0.151491 4 C py 4 -0.134500 1 Na py + 50 0.106007 4 C py 24 0.066715 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771614D-01 Symmetry=b1 + MO Center= 4.0D-15, 1.4D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380580 1 Na px 11 -0.862089 1 Na px - 3 -0.222573 1 Na px 25 -0.092607 2 O px - 39 -0.092607 3 O px 21 -0.089625 2 O px - 35 -0.089625 3 O px 53 0.060185 4 C px - 63 0.040641 5 C px 49 0.027867 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.993735D-01 Symmetry=b2 - MO Center= 1.4D-17, -2.3D-16, -4.9D-01, r^2= 1.1D+01 + 7 1.380583 1 Na px 11 -0.862090 1 Na px + 3 -0.222574 1 Na px 25 -0.092605 2 O px + 39 -0.092605 3 O px 21 -0.089623 2 O px + 35 -0.089623 3 O px 53 0.060170 4 C px + 63 0.040645 5 C px 49 0.027858 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.993743D-01 Symmetry=b2 + MO Center= -2.2D-16, 6.7D-16, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.164436 1 Na py 76 -1.027308 6 H s - 78 1.027308 7 H s 68 -0.910287 5 C py - 12 -0.698715 1 Na py 64 -0.274172 5 C py - 4 -0.176154 1 Na py 54 0.170007 4 C py - 24 0.163074 2 O s 38 -0.163074 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324775D-01 Symmetry=a1 - MO Center= -6.9D-16, -6.2D-15, -1.0D+00, r^2= 8.1D+00 + 8 1.164463 1 Na py 76 -1.027274 6 H s + 78 1.027274 7 H s 68 -0.910250 5 C py + 12 -0.698725 1 Na py 64 -0.274162 5 C py + 4 -0.176157 1 Na py 54 0.169991 4 C py + 24 0.163073 2 O s 38 -0.163073 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324780D-01 Symmetry=a1 + MO Center= -6.0D-16, -1.8D-14, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482602 1 Na pz 52 1.275580 4 C s - 66 -1.193599 5 C s 69 0.895127 5 C pz - 6 0.883477 1 Na s 55 0.853859 4 C pz - 13 -0.732223 1 Na pz 10 -0.501808 1 Na s - 24 -0.332469 2 O s 38 -0.332469 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.801215D-01 Symmetry=a1 - MO Center= 2.6D-16, 4.3D-16, 9.5D-01, r^2= 5.3D+00 + 9 1.482581 1 Na pz 52 1.275725 4 C s + 66 -1.193672 5 C s 69 0.895208 5 C pz + 6 0.883505 1 Na s 55 0.853907 4 C pz + 13 -0.732214 1 Na pz 10 -0.501833 1 Na s + 24 -0.332501 2 O s 38 -0.332501 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.801189D-01 Symmetry=a1 + MO Center= -3.3D-16, 1.8D-15, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.915755 4 C s 69 1.927112 5 C pz - 66 -1.524724 5 C s 55 1.146692 4 C pz - 9 -0.656687 1 Na pz 6 -0.384477 1 Na s - 76 -0.363940 6 H s 78 -0.363940 7 H s - 27 -0.355372 2 O pz 41 -0.355372 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.713909D-01 Symmetry=a1 - MO Center= -1.1D-16, -2.5D-14, -4.6D-02, r^2= 3.7D+00 + 52 2.915691 4 C s 69 1.927022 5 C pz + 66 -1.524587 5 C s 55 1.146568 4 C pz + 9 -0.656778 1 Na pz 6 -0.384540 1 Na s + 76 -0.363958 6 H s 78 -0.363958 7 H s + 27 -0.355369 2 O pz 41 -0.355369 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.713813D-01 Symmetry=a1 + MO Center= -3.3D-15, -1.0D-13, -4.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.941350 4 C pz 52 -1.422247 4 C s - 24 1.034357 2 O s 38 1.034357 3 O s - 66 -1.033800 5 C s 69 1.001147 5 C pz - 26 0.764609 2 O py 40 -0.764609 3 O py - 51 0.417230 4 C pz 10 0.303247 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828130D-01 Symmetry=b2 - MO Center= -8.6D-18, 4.1D-14, 6.0D-01, r^2= 4.7D+00 + 55 1.941388 4 C pz 52 -1.421952 4 C s + 24 1.034275 2 O s 38 1.034275 3 O s + 66 -1.033895 5 C s 69 1.001293 5 C pz + 26 0.764590 2 O py 40 -0.764590 3 O py + 51 0.417288 4 C pz 10 0.303242 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828090D-01 Symmetry=b2 + MO Center= 2.5D-18, 1.1D-13, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.584185 4 C py 24 1.553460 2 O s - 38 -1.553460 3 O s 68 -0.989343 5 C py - 76 -0.774490 6 H s 78 0.774490 7 H s - 26 0.495877 2 O py 40 0.495877 3 O py - 27 0.465693 2 O pz 41 -0.465693 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133182D-01 Symmetry=a2 - MO Center= -1.5D-16, 7.0D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.584123 4 C py 24 1.553408 2 O s + 38 -1.553408 3 O s 68 -0.989351 5 C py + 76 -0.774517 6 H s 78 0.774517 7 H s + 26 0.495883 2 O py 40 0.495883 3 O py + 27 0.465689 2 O pz 41 -0.465689 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133188D-01 Symmetry=a2 + MO Center= 8.5D-16, 5.6D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996769 1 Na d -2 21 0.094496 2 O px - 35 -0.094496 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168338D-01 Symmetry=b1 - MO Center= -1.2D-15, 2.1D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996770 1 Na d -2 21 0.094499 2 O px + 35 -0.094499 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168352D-01 Symmetry=b1 + MO Center= 7.0D-16, 2.6D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961781 1 Na d 1 53 -0.249414 4 C px - 49 0.219798 4 C px 21 0.137680 2 O px - 35 0.137680 3 O px 25 0.095770 2 O px - 39 0.095770 3 O px 67 0.074085 5 C px - 63 -0.035174 5 C px 31 -0.029230 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200438D-01 Symmetry=a1 - MO Center= 2.0D-15, -9.9D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961784 1 Na d 1 53 -0.249402 4 C px + 49 0.219801 4 C px 21 0.137679 2 O px + 35 0.137679 3 O px 25 0.095773 2 O px + 39 0.095773 3 O px 67 0.074080 5 C px + 63 -0.035176 5 C px 31 -0.029230 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200432D-01 Symmetry=a1 + MO Center= -1.4D-16, -5.1D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922895 1 Na d 2 55 0.726571 4 C pz - 69 0.679850 5 C pz 66 -0.535694 5 C s - 24 0.324979 2 O s 38 0.324979 3 O s - 51 0.253874 4 C pz 26 0.244626 2 O py - 40 -0.244626 3 O py 16 0.242267 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370573D-01 Symmetry=b2 - MO Center= 1.4D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922908 1 Na d 2 55 0.726411 4 C pz + 69 0.679803 5 C pz 66 -0.535634 5 C s + 24 0.324860 2 O s 38 0.324860 3 O s + 51 0.253846 4 C pz 26 0.244544 2 O py + 40 -0.244544 3 O py 16 0.242300 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370618D-01 Symmetry=b2 + MO Center= -1.9D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155625 1 Na d -1 54 -1.022464 4 C py - 8 0.406631 1 Na py 27 -0.405076 2 O pz - 41 0.405076 3 O pz 24 -0.270868 2 O s - 38 0.270868 3 O s 23 -0.246384 2 O pz - 37 0.246384 3 O pz 76 0.229665 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384200D-01 Symmetry=b1 - MO Center= 1.2D-16, 1.8D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155649 1 Na d -1 54 -1.022290 4 C py + 8 0.406667 1 Na py 27 -0.405071 2 O pz + 41 0.405071 3 O pz 24 -0.270752 2 O s + 38 0.270752 3 O s 23 -0.246387 2 O pz + 37 0.246387 3 O pz 76 0.229653 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384195D-01 Symmetry=b1 + MO Center= -5.8D-16, 1.9D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015276 5 C px 63 0.981194 5 C px - 49 0.362623 4 C px 53 -0.244296 4 C px - 11 0.148288 1 Na px 17 -0.089725 1 Na d 1 + 67 -1.015280 5 C px 63 0.981196 5 C px + 49 0.362620 4 C px 53 -0.244289 4 C px + 11 0.148290 1 Na px 17 -0.089723 1 Na d 1 7 -0.062391 1 Na px 21 0.048578 2 O px 35 0.048578 3 O px 73 0.027934 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611486D-01 Symmetry=a1 - MO Center= -1.6D-16, 3.3D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611513D-01 Symmetry=a1 + MO Center= -4.2D-17, 3.3D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087767 1 Na d 0 9 0.949865 1 Na pz - 69 0.820765 5 C pz 6 0.720801 1 Na s - 55 0.569394 4 C pz 48 -0.407439 4 C s - 18 -0.361744 1 Na d 2 52 0.303121 4 C s - 66 -0.294003 5 C s 27 0.290054 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.843510D-01 Symmetry=a1 - MO Center= -1.1D-16, 6.1D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087761 1 Na d 0 9 0.949904 1 Na pz + 69 0.820891 5 C pz 6 0.720860 1 Na s + 55 0.569439 4 C pz 48 -0.407467 4 C s + 18 -0.361761 1 Na d 2 52 0.303351 4 C s + 66 -0.294047 5 C s 27 0.290041 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.843491D-01 Symmetry=a1 + MO Center= 9.2D-16, 6.0D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.434500 5 C pz 52 1.073896 4 C s - 65 -0.820380 5 C pz 51 -0.596651 4 C pz - 55 0.585214 4 C pz 75 -0.301794 6 H s - 77 -0.301794 7 H s 16 -0.232350 1 Na d 0 - 66 -0.196873 5 C s 76 -0.137544 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.424747D-01 Symmetry=b2 - MO Center= -7.1D-17, 2.0D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.434464 5 C pz 52 1.073736 4 C s + 65 -0.820375 5 C pz 51 -0.596649 4 C pz + 55 0.585213 4 C pz 75 -0.301774 6 H s + 77 -0.301774 7 H s 16 -0.232429 1 Na d 0 + 66 -0.196874 5 C s 76 -0.137550 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.424603D-01 Symmetry=b2 + MO Center= -9.9D-17, 1.8D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.201260 4 C py 50 -1.047360 4 C py - 24 0.436135 2 O s 38 -0.436135 3 O s - 22 -0.252228 2 O py 36 -0.252228 3 O py - 68 0.246505 5 C py 76 0.214506 6 H s - 78 -0.214506 7 H s 57 -0.131720 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641657D-01 Symmetry=b1 - MO Center= -3.3D-16, -3.3D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.201372 4 C py 50 -1.047349 4 C py + 24 0.436185 2 O s 38 -0.436185 3 O s + 22 -0.252226 2 O py 36 -0.252226 3 O py + 68 0.246488 5 C py 76 0.214473 6 H s + 78 -0.214473 7 H s 57 -0.131710 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641678D-01 Symmetry=b1 + MO Center= 2.9D-15, -5.0D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.649185 4 C px 49 -0.916017 4 C px - 67 -0.901261 5 C px 63 0.380432 5 C px - 17 0.372272 1 Na d 1 25 -0.205022 2 O px - 39 -0.205022 3 O px 7 -0.168453 1 Na px - 28 -0.050297 2 O d -2 42 0.050297 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.866664D-01 Symmetry=a1 - MO Center= 1.3D-16, -2.6D-14, 1.3D+00, r^2= 3.2D+00 + 53 1.649187 4 C px 49 -0.916023 4 C px + 67 -0.901257 5 C px 63 0.380428 5 C px + 17 0.372276 1 Na d 1 25 -0.205018 2 O px + 39 -0.205018 3 O px 7 -0.168460 1 Na px + 28 -0.050296 2 O d -2 42 0.050296 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.866637D-01 Symmetry=a1 + MO Center= -2.9D-15, -2.2D-14, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.299277 4 C s 66 0.991024 5 C s - 48 -0.955851 4 C s 62 -0.919445 5 C s - 75 -0.426689 6 H s 77 -0.426689 7 H s - 65 0.320243 5 C pz 10 -0.274488 1 Na s - 16 -0.264267 1 Na d 0 13 -0.253791 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.311852D-01 Symmetry=b2 - MO Center= 1.0D-18, 4.0D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.299370 4 C s 66 0.991024 5 C s + 48 -0.955848 4 C s 62 -0.919452 5 C s + 75 -0.426692 6 H s 77 -0.426692 7 H s + 65 0.320222 5 C pz 10 -0.274496 1 Na s + 16 -0.264282 1 Na d 0 13 -0.253795 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.311850D-01 Symmetry=b2 + MO Center= 5.1D-17, 3.0D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.593081 5 C py 54 -2.532608 4 C py - 76 1.979735 6 H s 78 -1.979735 7 H s - 64 -1.153734 5 C py 24 -1.122278 2 O s - 38 1.122278 3 O s 27 -0.399520 2 O pz - 41 0.399520 3 O pz 26 -0.334994 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.933957D-01 Symmetry=a1 - MO Center= 1.5D-16, 1.1D-13, 6.5D-01, r^2= 4.3D+00 + 68 3.593096 5 C py 54 -2.532629 4 C py + 76 1.979752 6 H s 78 -1.979752 7 H s + 64 -1.153733 5 C py 24 -1.122268 2 O s + 38 1.122268 3 O s 27 -0.399529 2 O pz + 41 0.399529 3 O pz 26 -0.335001 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.934032D-01 Symmetry=a1 + MO Center= 7.0D-16, 9.8D-14, 6.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.612371 4 C s 55 -2.028802 4 C pz - 48 -1.187370 4 C s 9 -1.143711 1 Na pz - 24 -1.093190 2 O s 38 -1.093190 3 O s - 6 -0.922853 1 Na s 16 -0.751980 1 Na d 0 - 66 0.731492 5 C s 76 -0.645560 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.347731D-01 Symmetry=a1 - MO Center= 3.0D-18, -5.0D-15, 1.5D+00, r^2= 4.7D+00 + 52 3.612411 4 C s 55 -2.028705 4 C pz + 48 -1.187393 4 C s 9 -1.143754 1 Na pz + 24 -1.093128 2 O s 38 -1.093128 3 O s + 6 -0.922903 1 Na s 16 -0.751990 1 Na d 0 + 66 0.731552 5 C s 76 -0.645620 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.347749D-01 Symmetry=a1 + MO Center= 9.9D-17, -3.4D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.060215 4 C pz 69 1.361429 5 C pz - 62 -1.156825 5 C s 76 -1.134956 6 H s - 78 -1.134956 7 H s 9 0.957579 1 Na pz - 6 0.821243 1 Na s 24 0.685413 2 O s - 38 0.685413 3 O s 16 0.663329 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396409D-01 Symmetry=b2 - MO Center= 5.9D-16, -2.9D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.060525 4 C pz 69 1.361518 5 C pz + 62 -1.156718 5 C s 76 -1.134891 6 H s + 78 -1.134891 7 H s 9 0.957754 1 Na pz + 6 0.821421 1 Na s 24 0.685417 2 O s + 38 0.685417 3 O s 16 0.663431 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396450D-01 Symmetry=b2 + MO Center= 2.4D-17, 2.5D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.778941 4 C py 26 0.916356 2 O py - 40 0.916356 3 O py 24 0.808201 2 O s - 38 -0.808201 3 O s 68 -0.698474 5 C py - 75 -0.539221 6 H s 77 0.539221 7 H s - 27 0.498794 2 O pz 41 -0.498794 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.567015D-01 Symmetry=a1 - MO Center= -2.4D-17, 2.2D-13, 3.6D-02, r^2= 4.2D+00 + 54 1.778975 4 C py 26 0.916344 2 O py + 40 0.916344 3 O py 24 0.808172 2 O s + 38 -0.808172 3 O s 68 -0.698519 5 C py + 75 -0.539225 6 H s 77 0.539225 7 H s + 27 0.498787 2 O pz 41 -0.498787 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.567009D-01 Symmetry=a1 + MO Center= -1.1D-16, 6.1D-15, 3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426078 4 C s 66 -2.109134 5 C s - 26 -1.029148 2 O py 40 1.029148 3 O py - 55 0.833870 4 C pz 69 0.633060 5 C pz - 62 0.613648 5 C s 22 0.575692 2 O py - 36 -0.575692 3 O py 6 0.433470 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834791D-01 Symmetry=a2 - MO Center= -1.3D-15, -2.0D-14, -1.4D-02, r^2= 2.7D+00 + 52 2.426162 4 C s 66 -2.109304 5 C s + 26 -1.029168 2 O py 40 1.029168 3 O py + 55 0.833637 4 C pz 69 0.632961 5 C pz + 62 0.613805 5 C s 22 0.575691 2 O py + 36 -0.575691 3 O py 6 0.433415 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834783D-01 Symmetry=a2 + MO Center= -2.1D-17, -8.2D-16, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803259 2 O px 39 -0.803259 3 O px - 21 -0.676836 2 O px 35 0.676836 3 O px - 14 0.215116 1 Na d -2 70 -0.050771 5 C d -2 - 28 -0.031446 2 O d -2 42 -0.031446 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082280D+00 Symmetry=b2 - MO Center= 5.2D-16, 1.5D-13, 9.0D-01, r^2= 3.7D+00 + 25 0.803255 2 O px 39 -0.803255 3 O px + 21 -0.676837 2 O px 35 0.676837 3 O px + 14 0.215122 1 Na d -2 70 -0.050771 5 C d -2 + 28 -0.031443 2 O d -2 42 -0.031443 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082279D+00 Symmetry=b2 + MO Center= -1.4D-16, 8.3D-15, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359176 4 C py 68 -1.733158 5 C py - 24 0.905044 2 O s 38 -0.905044 3 O s - 75 -0.612095 6 H s 77 0.612095 7 H s - 26 -0.471102 2 O py 40 -0.471102 3 O py - 22 0.406459 2 O py 36 0.406459 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093161D+00 Symmetry=a1 - MO Center= -1.0D-16, -1.8D-13, 1.2D+00, r^2= 3.9D+00 + 54 2.359144 4 C py 68 -1.733140 5 C py + 24 0.905024 2 O s 38 -0.905024 3 O s + 75 -0.612087 6 H s 77 0.612087 7 H s + 26 -0.471099 2 O py 40 -0.471099 3 O py + 22 0.406464 2 O py 36 0.406464 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093156D+00 Symmetry=a1 + MO Center= 4.5D-15, -1.8D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.453491 5 C s 55 -4.905783 4 C pz - 52 -3.253570 4 C s 69 -1.959599 5 C pz - 62 -1.465186 5 C s 48 1.048579 4 C s - 9 -0.849759 1 Na pz 6 -0.779970 1 Na s - 26 -0.702164 2 O py 40 0.702164 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109207D+00 Symmetry=b1 - MO Center= 7.9D-17, 2.0D-14, -2.4D-02, r^2= 3.1D+00 + 66 6.453439 5 C s 55 -4.905705 4 C pz + 52 -3.253416 4 C s 69 -1.959563 5 C pz + 62 -1.465201 5 C s 48 1.048553 4 C s + 9 -0.849792 1 Na pz 6 -0.780014 1 Na s + 26 -0.702188 2 O py 40 0.702188 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109205D+00 Symmetry=b1 + MO Center= -1.9D-15, -1.1D-15, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058690 2 O px 39 1.058690 3 O px - 53 -0.825057 4 C px 21 -0.662192 2 O px - 35 -0.662192 3 O px 17 0.262205 1 Na d 1 - 7 -0.198818 1 Na px 67 0.146344 5 C px - 49 0.111619 4 C px 73 -0.065403 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178692D+00 Symmetry=a1 - MO Center= 8.0D-18, -2.5D-14, 1.9D-01, r^2= 3.5D+00 + 25 1.058682 2 O px 39 1.058682 3 O px + 53 -0.825026 4 C px 21 -0.662192 2 O px + 35 -0.662192 3 O px 17 0.262207 1 Na d 1 + 7 -0.198824 1 Na px 67 0.146336 5 C px + 49 0.111615 4 C px 73 -0.065402 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178690D+00 Symmetry=a1 + MO Center= 7.0D-18, -2.0D-14, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.840220 4 C s 27 -1.247640 2 O pz - 41 -1.247640 3 O pz 6 -0.887890 1 Na s - 9 -0.852253 1 Na pz 24 -0.699470 2 O s - 38 -0.699470 3 O s 23 0.603694 2 O pz - 37 0.603694 3 O pz 55 -0.534343 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326147D+00 Symmetry=b2 - MO Center= -6.7D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 + 52 1.840346 4 C s 27 -1.247650 2 O pz + 41 -1.247650 3 O pz 6 -0.887855 1 Na s + 9 -0.852196 1 Na pz 24 -0.699394 2 O s + 38 -0.699394 3 O s 23 0.603698 2 O pz + 37 0.603698 3 O pz 55 -0.534062 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326145D+00 Symmetry=b2 + MO Center= -1.3D-17, 2.0D-14, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.415336 2 O pz 41 -1.415336 3 O pz - 54 1.157206 4 C py 8 -0.699347 1 Na py - 15 -0.669295 1 Na d -1 23 -0.650812 2 O pz - 37 0.650812 3 O pz 68 0.592951 5 C py - 24 0.434229 2 O s 38 -0.434229 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375152D+00 Symmetry=b1 - MO Center= 4.5D-17, 7.1D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.415359 2 O pz 41 -1.415359 3 O pz + 54 1.157290 4 C py 8 -0.699385 1 Na py + 15 -0.669313 1 Na d -1 23 -0.650812 2 O pz + 37 0.650812 3 O pz 68 0.592888 5 C py + 24 0.434240 2 O s 38 -0.434240 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375150D+00 Symmetry=b1 + MO Center= 3.5D-17, 7.0D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605834 4 C d 1 73 -0.536433 5 C d 1 - 53 0.292196 4 C px 28 0.226778 2 O d -2 - 42 -0.226778 3 O d -2 25 -0.127293 2 O px - 39 -0.127293 3 O px 17 0.118570 1 Na d 1 - 63 0.114901 5 C px 49 -0.099956 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441683D+00 Symmetry=a2 - MO Center= 1.6D-16, -1.1D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605834 4 C d 1 73 -0.536436 5 C d 1 + 53 0.292184 4 C px 28 0.226777 2 O d -2 + 42 -0.226777 3 O d -2 25 -0.127284 2 O px + 39 -0.127284 3 O px 17 0.118576 1 Na d 1 + 63 0.114903 5 C px 49 -0.099952 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441677D+00 Symmetry=a2 + MO Center= 2.7D-17, -1.0D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595154 4 C d -2 28 -0.285197 2 O d -2 - 42 -0.285197 3 O d -2 70 0.279866 5 C d -2 - 31 0.256633 2 O d 1 45 -0.256633 3 O d 1 - 25 0.140414 2 O px 39 -0.140414 3 O px - 14 0.084698 1 Na d -2 21 0.048624 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652543D+00 Symmetry=a2 - MO Center= 6.5D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595158 4 C d -2 28 -0.285204 2 O d -2 + 42 -0.285204 3 O d -2 70 0.279859 5 C d -2 + 31 0.256628 2 O d 1 45 -0.256628 3 O d 1 + 25 0.140424 2 O px 39 -0.140424 3 O px + 14 0.084702 1 Na d -2 21 0.048612 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652541D+00 Symmetry=a2 + MO Center= 1.3D-16, 6.2D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953777 5 C d -2 28 0.140520 2 O d -2 - 42 0.140520 3 O d -2 56 -0.115285 4 C d -2 - 31 -0.102510 2 O d 1 45 0.102510 3 O d 1 - 21 -0.057963 2 O px 35 0.057963 3 O px - 25 0.039212 2 O px 39 -0.039212 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728387D+00 Symmetry=a1 - MO Center= 1.4D-16, -2.4D-14, -1.3D-01, r^2= 2.9D+00 + 70 0.953778 5 C d -2 28 0.140521 2 O d -2 + 42 0.140521 3 O d -2 56 -0.115282 4 C d -2 + 31 -0.102506 2 O d 1 45 0.102506 3 O d 1 + 21 -0.057960 2 O px 35 0.057960 3 O px + 25 0.039209 2 O px 39 -0.039209 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728385D+00 Symmetry=a1 + MO Center= 1.2D-16, -3.5D-14, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.376630 2 O s 38 2.376630 3 O s - 55 1.609984 4 C pz 20 -1.074694 2 O s - 34 -1.074694 3 O s 26 0.878813 2 O py - 40 -0.878813 3 O py 9 -0.869149 1 Na pz - 6 -0.818419 1 Na s 52 -0.757892 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.769085D+00 Symmetry=a1 - MO Center= -2.3D-17, 6.4D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.376754 2 O s 38 2.376754 3 O s + 55 1.609761 4 C pz 20 -1.074780 2 O s + 34 -1.074780 3 O s 26 0.878853 2 O py + 40 -0.878853 3 O py 9 -0.869200 1 Na pz + 6 -0.818481 1 Na s 52 -0.758211 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.769082D+00 Symmetry=a1 + MO Center= 3.0D-17, 7.4D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.633023 4 C s 66 -1.125162 5 C s - 24 -1.115482 2 O s 38 -1.115482 3 O s - 55 0.737920 4 C pz 48 -0.588243 4 C s - 20 0.545964 2 O s 34 0.545964 3 O s - 27 -0.405753 2 O pz 41 -0.405753 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833198D+00 Symmetry=b2 - MO Center= 1.0D-16, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.632782 4 C s 66 -1.125283 5 C s + 24 -1.115026 2 O s 38 -1.115026 3 O s + 55 0.738266 4 C pz 48 -0.588319 4 C s + 20 0.545782 2 O s 34 0.545782 3 O s + 27 -0.405814 2 O pz 41 -0.405814 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833189D+00 Symmetry=b2 + MO Center= 2.2D-17, 2.0D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558488 2 O d 0 44 -0.558488 3 O d 0 - 68 0.494986 5 C py 57 -0.477072 4 C d -1 - 24 0.340986 2 O s 38 -0.340986 3 O s - 22 0.275724 2 O py 36 0.275724 3 O py - 15 0.260806 1 Na d -1 8 0.226283 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856866D+00 Symmetry=a2 - MO Center= 8.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558487 2 O d 0 44 -0.558487 3 O d 0 + 68 0.495231 5 C py 57 -0.477054 4 C d -1 + 24 0.340454 2 O s 38 -0.340454 3 O s + 22 0.275743 2 O py 36 0.275743 3 O py + 15 0.260767 1 Na d -1 8 0.226263 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856865D+00 Symmetry=a2 + MO Center= 7.7D-16, 2.1D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546766 2 O d 1 45 -0.546766 3 O d 1 - 28 0.453299 2 O d -2 42 0.453299 3 O d -2 - 14 0.112896 1 Na d -2 25 0.079492 2 O px - 39 -0.079492 3 O px 21 -0.052432 2 O px - 35 0.052432 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858773D+00 Symmetry=b1 - MO Center= -2.3D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546772 2 O d 1 45 -0.546772 3 O d 1 + 28 0.453293 2 O d -2 42 0.453293 3 O d -2 + 14 0.112903 1 Na d -2 25 0.079491 2 O px + 39 -0.079491 3 O px 21 -0.052430 2 O px + 35 0.052430 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858778D+00 Symmetry=b1 + MO Center= -1.8D-17, -2.1D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594486 2 O d 1 45 0.594486 3 O d 1 - 73 0.439284 5 C d 1 28 0.238718 2 O d -2 - 42 -0.238718 3 O d -2 17 0.190195 1 Na d 1 - 67 0.144493 5 C px 59 0.142936 4 C d 1 - 53 -0.130509 4 C px 7 -0.125200 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896787D+00 Symmetry=b2 - MO Center= -7.5D-16, 3.0D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594491 2 O d 1 45 0.594491 3 O d 1 + 73 0.439268 5 C d 1 28 0.238721 2 O d -2 + 42 -0.238721 3 O d -2 17 0.190203 1 Na d 1 + 67 0.144486 5 C px 59 0.142941 4 C d 1 + 53 -0.130496 4 C px 7 -0.125207 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896774D+00 Symmetry=b2 + MO Center= -7.7D-16, 3.9D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.368145 4 C py 24 3.180742 2 O s - 38 -3.180742 3 O s 68 -1.535834 5 C py - 20 -1.134779 2 O s 34 1.134779 3 O s - 26 0.744236 2 O py 40 0.744236 3 O py - 76 -0.526316 6 H s 78 0.526316 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947033D+00 Symmetry=a1 - MO Center= 9.2D-17, -7.7D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.367918 4 C py 24 3.180628 2 O s + 38 -3.180628 3 O s 68 -1.535661 5 C py + 20 -1.134755 2 O s 34 1.134755 3 O s + 26 0.744208 2 O py 40 0.744208 3 O py + 76 -0.526258 6 H s 78 0.526258 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947026D+00 Symmetry=a1 + MO Center= 1.0D-16, -6.8D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.318230 4 C pz 52 -1.808117 4 C s - 66 -1.055441 5 C s 24 1.043796 2 O s - 38 1.043796 3 O s 9 0.773815 1 Na pz - 6 0.715057 1 Na s 26 0.520882 2 O py + 55 2.318214 4 C pz 52 -1.808159 4 C s + 66 -1.055404 5 C s 24 1.043770 2 O s + 38 1.043770 3 O s 9 0.773837 1 Na pz + 6 0.715087 1 Na s 26 0.520882 2 O py 40 -0.520882 3 O py 60 0.496462 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996080D+00 Symmetry=b2 - MO Center= 1.3D-17, 6.1D-14, 3.5D-01, r^2= 2.3D+00 + + Vector 67 Occ=0.000000D+00 E= 1.996070D+00 Symmetry=b2 + MO Center= 1.4D-17, 3.5D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.335172 4 C py 24 1.485171 2 O s - 38 -1.485171 3 O s 68 -0.931292 5 C py - 27 0.615240 2 O pz 41 -0.615240 3 O pz - 32 0.459443 2 O d 2 46 -0.459443 3 O d 2 - 71 0.427842 5 C d -1 57 -0.413177 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.038469D+00 Symmetry=a1 - MO Center= 9.9D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.335389 4 C py 24 1.485338 2 O s + 38 -1.485338 3 O s 68 -0.931437 5 C py + 27 0.615270 2 O pz 41 -0.615270 3 O pz + 32 0.459452 2 O d 2 46 -0.459452 3 O d 2 + 71 0.427830 5 C d -1 57 -0.413173 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038464D+00 Symmetry=a1 + MO Center= 7.7D-17, -2.1D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.547033 5 C s 55 -0.823378 4 C pz - 74 -0.738573 5 C d 2 24 -0.533365 2 O s - 38 -0.533365 3 O s 69 -0.462954 5 C pz - 62 -0.451452 5 C s 75 -0.417185 6 H s - 77 -0.417185 7 H s 30 -0.324069 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071563D+00 Symmetry=b1 - MO Center= 2.7D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.547004 5 C s 55 -0.823394 4 C pz + 74 -0.738568 5 C d 2 24 -0.533381 2 O s + 38 -0.533381 3 O s 69 -0.462930 5 C pz + 62 -0.451438 5 C s 75 -0.417185 6 H s + 77 -0.417185 7 H s 30 -0.324067 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071554D+00 Symmetry=b1 + MO Center= 2.0D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673330 5 C d 1 53 -0.591693 4 C px - 31 -0.419108 2 O d 1 45 -0.419108 3 O d 1 - 28 0.393413 2 O d -2 42 -0.393413 3 O d -2 - 25 0.314244 2 O px 39 0.314244 3 O px - 67 0.271936 5 C px 49 -0.238287 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.112748D+00 Symmetry=b2 - MO Center= -2.5D-17, 2.2D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673330 5 C d 1 53 -0.591695 4 C px + 31 -0.419102 2 O d 1 45 -0.419102 3 O d 1 + 28 0.393419 2 O d -2 42 -0.393419 3 O d -2 + 25 0.314240 2 O px 39 0.314240 3 O px + 67 0.271938 5 C px 49 -0.238273 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.112744D+00 Symmetry=b2 + MO Center= -1.3D-17, 2.1D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.123117 4 C py 24 1.578619 2 O s - 38 -1.578619 3 O s 68 -1.354200 5 C py - 71 -0.758328 5 C d -1 75 -0.641353 6 H s - 77 0.641353 7 H s 20 -0.502571 2 O s - 34 0.502571 3 O s 27 0.478179 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190058D+00 Symmetry=a1 - MO Center= 5.8D-17, -4.5D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.123092 4 C py 24 1.578602 2 O s + 38 -1.578602 3 O s 68 -1.354196 5 C py + 71 -0.758322 5 C d -1 75 -0.641356 6 H s + 77 0.641356 7 H s 20 -0.502577 2 O s + 34 0.502577 3 O s 27 0.478165 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190050D+00 Symmetry=a1 + MO Center= 6.3D-17, -5.1D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255919 4 C pz 69 0.754456 5 C pz - 66 -0.703246 5 C s 74 -0.588357 5 C d 2 - 72 -0.580116 5 C d 0 24 0.551738 2 O s - 38 0.551738 3 O s 60 0.505740 4 C d 2 - 48 0.355171 4 C s 51 0.338585 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455492D+00 Symmetry=a1 - MO Center= 3.3D-16, -4.1D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255874 4 C pz 69 0.754438 5 C pz + 66 -0.703164 5 C s 74 -0.588376 5 C d 2 + 72 -0.580099 5 C d 0 24 0.551732 2 O s + 38 0.551732 3 O s 60 0.505741 4 C d 2 + 48 0.355213 4 C s 51 0.338553 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455482D+00 Symmetry=a1 + MO Center= 3.3D-16, -1.8D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.045491 5 C s 52 -2.515996 4 C s - 55 -2.238145 4 C pz 69 -1.462462 5 C pz - 72 0.851262 5 C d 0 60 0.628436 4 C d 2 - 58 -0.524379 4 C d 0 48 0.442977 4 C s - 51 -0.386895 4 C pz 65 -0.355530 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495322D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.045540 5 C s 52 -2.515994 4 C s + 55 -2.238191 4 C pz 69 -1.462485 5 C pz + 72 0.851269 5 C d 0 60 0.628409 4 C d 2 + 58 -0.524369 4 C d 0 48 0.442996 4 C s + 51 -0.386910 4 C pz 65 -0.355527 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495305D+00 Symmetry=b1 + MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891597 4 C d 1 28 -0.595561 2 O d -2 - 42 0.595561 3 O d -2 73 0.423586 5 C d 1 - 25 -0.292873 2 O px 39 -0.292873 3 O px - 53 0.227492 4 C px 49 0.192134 4 C px - 17 -0.069376 1 Na d 1 7 0.060035 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.665811D+00 Symmetry=a2 - MO Center= 7.1D-17, -1.8D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891592 4 C d 1 28 -0.595548 2 O d -2 + 42 0.595548 3 O d -2 73 0.423598 5 C d 1 + 25 -0.292862 2 O px 39 -0.292862 3 O px + 53 0.227475 4 C px 49 0.192115 4 C px + 17 -0.069375 1 Na d 1 7 0.060036 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.665789D+00 Symmetry=a2 + MO Center= 8.7D-17, -2.3D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.036881 4 C d -2 28 0.547835 2 O d -2 - 42 0.547835 3 O d -2 31 -0.422160 2 O d 1 - 45 0.422160 3 O d 1 25 0.252014 2 O px - 39 -0.252014 3 O px 70 -0.107300 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809382D+00 Symmetry=b2 - MO Center= -2.1D-17, 7.5D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.036863 4 C d -2 28 0.547829 2 O d -2 + 42 0.547829 3 O d -2 31 -0.422152 2 O d 1 + 45 0.422152 3 O d 1 25 0.252009 2 O px + 39 -0.252009 3 O px 70 -0.107302 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809350D+00 Symmetry=b2 + MO Center= -1.3D-17, 9.3D-14, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292590 2 O s 38 -2.292590 3 O s - 54 2.122697 4 C py 27 0.913788 2 O pz - 41 -0.913788 3 O pz 50 0.861002 4 C py - 20 -0.837492 2 O s 34 0.837492 3 O s - 26 0.816836 2 O py 40 0.816836 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.939857D+00 Symmetry=a1 - MO Center= -3.7D-18, -3.7D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292519 2 O s 38 -2.292519 3 O s + 54 2.122673 4 C py 27 0.913771 2 O pz + 41 -0.913771 3 O pz 50 0.860973 4 C py + 20 -0.837471 2 O s 34 0.837471 3 O s + 26 0.816815 2 O py 40 0.816815 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.939839D+00 Symmetry=a1 + MO Center= -7.4D-18, -4.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.603309 4 C s 24 2.494274 2 O s - 38 2.494274 3 O s 55 1.718603 4 C pz - 26 1.439323 2 O py 40 -1.439323 3 O py - 48 -1.373209 4 C s 32 -0.719984 2 O d 2 - 46 -0.719984 3 O d 2 20 -0.715205 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002303D+00 Symmetry=b2 - MO Center= 6.0D-17, 2.3D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.603289 4 C s 24 2.494182 2 O s + 38 2.494182 3 O s 55 1.718566 4 C pz + 26 1.439285 2 O py 40 -1.439285 3 O py + 48 -1.373063 4 C s 32 -0.719969 2 O d 2 + 46 -0.719969 3 O d 2 20 -0.715206 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002293D+00 Symmetry=b2 + MO Center= 4.8D-17, 2.7D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882309 2 O s 38 -1.882309 3 O s - 54 1.513693 4 C py 57 -1.161810 4 C d -1 - 50 1.128174 4 C py 26 0.915318 2 O py - 40 0.915318 3 O py 32 -0.614262 2 O d 2 - 46 0.614262 3 O d 2 68 -0.574022 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.114795D+00 Symmetry=a1 - MO Center= -3.0D-17, 3.4D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882332 2 O s 38 -1.882332 3 O s + 54 1.513778 4 C py 57 -1.161801 4 C d -1 + 50 1.128134 4 C py 26 0.915320 2 O py + 40 0.915320 3 O py 32 -0.614251 2 O d 2 + 46 0.614251 3 O d 2 68 -0.574068 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.114767D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.073804 4 C s 58 -0.998732 4 C d 0 - 60 -0.915760 4 C d 2 24 -0.778491 2 O s - 38 -0.778491 3 O s 29 -0.743230 2 O d -1 - 43 0.743230 3 O d -1 27 -0.625032 2 O pz - 41 -0.625032 3 O pz 48 0.599705 4 C s - - + 52 1.073926 4 C s 58 -0.998692 4 C d 0 + 60 -0.915767 4 C d 2 24 -0.778613 2 O s + 38 -0.778613 3 O s 29 -0.743237 2 O d -1 + 43 0.743237 3 O d -1 27 -0.625032 2 O pz + 41 -0.625032 3 O pz 48 0.599710 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844498D+01 Symmetry=a1 - MO Center= -1.5D-23, -2.6D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, -4.0D-22, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909209D+01 Symmetry=b2 - MO Center= 1.4D-17, 1.7D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= 1.0D-17, -1.1D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909202D+01 Symmetry=a1 - MO Center= -4.3D-21, -1.7D-10, -3.7D-03, r^2= 1.3D+00 + MO Center= 9.3D-30, 1.1D-11, -3.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027676D+01 Symmetry=a1 - MO Center= 4.3D-20, -4.0D-18, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.4D-20, -2.1D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995122 4 C s 48 0.036702 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.018195D+01 Symmetry=a1 - MO Center= 7.1D-21, 2.2D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.018196D+01 Symmetry=a1 + MO Center= 2.9D-21, -3.3D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033876 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182368D+00 Symmetry=a1 - MO Center= 5.4D-18, 4.0D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182367D+00 Symmetry=a1 + MO Center= -4.0D-18, -1.5D-20, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115088D+00 Symmetry=b1 - MO Center= -3.5D-15, 5.0D-19, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115087D+00 Symmetry=b1 + MO Center= 1.6D-15, 4.1D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115031D+00 Symmetry=a1 - MO Center= 3.3D-15, 4.5D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115030D+00 Symmetry=a1 + MO Center= -1.6D-15, 9.3D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984680 1 Na pz 24 0.039222 2 O s - 38 0.039222 3 O s 20 0.034185 2 O s - 34 0.034185 3 O s 48 0.027673 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114172D+00 Symmetry=b2 - MO Center= -5.3D-29, -2.4D-16, -2.0D+00, r^2= 2.4D-01 + 5 0.984679 1 Na pz 24 0.039223 2 O s + 38 0.039223 3 O s 20 0.034186 2 O s + 34 0.034186 3 O s 48 0.027673 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.114171D+00 Symmetry=b2 + MO Center= -5.5D-17, -6.8D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995088 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020209D+00 Symmetry=a1 - MO Center= 2.5D-17, 1.7D-14, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020203D+00 Symmetry=a1 + MO Center= -2.5D-17, 2.9D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278854 2 O s 34 0.278854 3 O s - 24 0.272880 2 O s 38 0.272880 3 O s - 48 0.259035 4 C s 5 -0.147458 1 Na pz - 47 -0.134440 4 C s 19 -0.129298 2 O s - 33 -0.129298 3 O s 22 0.099460 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.282811D-01 Symmetry=b2 - MO Center= -4.8D-16, -1.6D-14, 1.5D-01, r^2= 1.4D+00 + 20 0.278855 2 O s 34 0.278855 3 O s + 24 0.272883 2 O s 38 0.272883 3 O s + 48 0.259033 4 C s 5 -0.147462 1 Na pz + 47 -0.134438 4 C s 19 -0.129298 2 O s + 33 -0.129298 3 O s 22 0.099459 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.282774D-01 Symmetry=b2 + MO Center= -2.0D-16, -3.2D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335672 2 O s 38 -0.335672 3 O s - 20 0.329957 2 O s 34 -0.329957 3 O s - 50 -0.258559 4 C py 19 -0.151441 2 O s - 33 0.151441 3 O s 22 0.076586 2 O py - 36 0.076586 3 O py 23 0.051638 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.827203D-01 Symmetry=a1 - MO Center= -1.5D-18, -5.4D-16, 1.7D+00, r^2= 1.4D+00 + 24 0.335677 2 O s 38 -0.335677 3 O s + 20 0.329958 2 O s 34 -0.329958 3 O s + 50 -0.258551 4 C py 19 -0.151441 2 O s + 33 0.151441 3 O s 22 0.076584 2 O py + 36 0.076584 3 O py 23 0.051636 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.827230D-01 Symmetry=a1 + MO Center= 1.3D-16, -6.5D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.356231 5 C s 66 0.309800 5 C s - 51 0.228722 4 C pz 61 -0.182314 5 C s - 48 0.141119 4 C s 75 0.126284 6 H s - 77 0.126284 7 H s 24 -0.119278 2 O s - 38 -0.119278 3 O s 52 0.106012 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030581D-01 Symmetry=a1 - MO Center= -7.7D-18, 3.5D-15, 1.2D+00, r^2= 2.8D+00 + 62 0.356232 5 C s 66 0.309799 5 C s + 51 0.228720 4 C pz 61 -0.182315 5 C s + 48 0.141121 4 C s 75 0.126284 6 H s + 77 0.126284 7 H s 24 -0.119281 2 O s + 38 -0.119281 3 O s 52 0.106014 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030613D-01 Symmetry=a1 + MO Center= 5.4D-17, 7.7D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291721 5 C pz 48 0.270739 4 C s - 52 0.228867 4 C s 24 -0.224970 2 O s + 65 -0.291723 5 C pz 48 0.270742 4 C s + 52 0.228872 4 C s 24 -0.224970 2 O s 38 -0.224970 3 O s 20 -0.144293 2 O s - 22 0.143893 2 O py 34 -0.144293 3 O s - 36 -0.143893 3 O py 75 -0.143024 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.378649D-01 Symmetry=b2 - MO Center= 3.4D-16, 6.4D-15, 1.3D+00, r^2= 2.8D+00 + 22 0.143892 2 O py 34 -0.144293 3 O s + 36 -0.143892 3 O py 75 -0.143025 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.378659D-01 Symmetry=b2 + MO Center= -4.0D-16, -2.3D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351108 5 C py 50 0.229211 4 C py - 75 -0.181654 6 H s 77 0.181654 7 H s - 23 -0.174786 2 O pz 24 0.174029 2 O s - 37 0.174786 3 O pz 38 -0.174029 3 O s - 68 0.148874 5 C py 22 -0.132958 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307505D-01 Symmetry=a1 - MO Center= 7.8D-16, 4.4D-15, 5.8D-01, r^2= 2.4D+00 + 64 0.351114 5 C py 50 0.229208 4 C py + 75 -0.181656 6 H s 77 0.181656 7 H s + 23 -0.174782 2 O pz 24 0.174025 2 O s + 37 0.174782 3 O pz 38 -0.174025 3 O s + 68 0.148875 5 C py 22 -0.132955 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307500D-01 Symmetry=a1 + MO Center= 4.9D-16, 3.0D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349191 4 C pz 22 -0.298239 2 O py - 36 0.298239 3 O py 65 -0.236587 5 C pz - 24 0.199385 2 O s 38 0.199385 3 O s - 26 -0.174751 2 O py 40 0.174751 3 O py - 69 -0.127854 5 C pz 20 0.108261 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.913415D-01 Symmetry=b1 - MO Center= -8.2D-16, 4.9D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349195 4 C pz 22 -0.298237 2 O py + 36 0.298237 3 O py 65 -0.236591 5 C pz + 24 0.199383 2 O s 38 0.199383 3 O s + 26 -0.174750 2 O py 40 0.174750 3 O py + 69 -0.127855 5 C pz 20 0.108260 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.913378D-01 Symmetry=b1 + MO Center= -2.1D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382717 4 C px 21 0.310253 2 O px - 35 0.310253 3 O px 53 0.207250 4 C px - 25 0.194529 2 O px 39 0.194529 3 O px - 63 0.089713 5 C px 67 0.050187 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.840392D-01 Symmetry=b2 - MO Center= -1.1D-16, -1.2D-14, 9.3D-01, r^2= 3.2D+00 + 49 0.382716 4 C px 21 0.310252 2 O px + 35 0.310252 3 O px 53 0.207254 4 C px + 25 0.194530 2 O px 39 0.194530 3 O px + 63 0.089716 5 C px 67 0.050188 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.840388D-01 Symmetry=b2 + MO Center= -7.0D-16, -8.1D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287520 4 C py 64 -0.277836 5 C py - 22 -0.247691 2 O py 36 -0.247691 3 O py - 23 -0.183232 2 O pz 37 0.183232 3 O pz - 75 0.170543 6 H s 76 0.171058 6 H s - 77 -0.170543 7 H s 78 -0.171058 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.596083D-01 Symmetry=a1 - MO Center= -1.4D-16, 1.8D-14, 2.1D-01, r^2= 2.3D+00 + 50 0.287523 4 C py 64 -0.277832 5 C py + 22 -0.247694 2 O py 36 -0.247694 3 O py + 23 -0.183235 2 O pz 37 0.183235 3 O pz + 75 0.170541 6 H s 76 0.171055 6 H s + 77 -0.170541 7 H s 78 -0.171055 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.596096D-01 Symmetry=a1 + MO Center= -2.2D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403105 2 O pz 37 0.403105 3 O pz - 27 0.281365 2 O pz 41 0.281365 3 O pz - 65 0.235471 5 C pz 66 -0.220969 5 C s - 6 -0.187435 1 Na s 51 -0.145834 4 C pz - 9 -0.102971 1 Na pz 69 0.101556 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.466828D-01 Symmetry=a2 - MO Center= 3.5D-16, -4.6D-15, 8.3D-03, r^2= 1.9D+00 + 23 0.403108 2 O pz 37 0.403108 3 O pz + 27 0.281367 2 O pz 41 0.281367 3 O pz + 65 0.235464 5 C pz 66 -0.220965 5 C s + 6 -0.187437 1 Na s 51 -0.145830 4 C pz + 9 -0.102969 1 Na pz 69 0.101550 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.466827D-01 Symmetry=a2 + MO Center= -2.5D-15, -5.8D-15, 8.3D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451740 2 O px 35 -0.451740 3 O px - 25 0.361789 2 O px 39 -0.361789 3 O px - 56 -0.042310 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.392740D-01 Symmetry=b2 - MO Center= -3.2D-16, -2.3D-14, 9.3D-02, r^2= 2.1D+00 + 25 0.361790 2 O px 39 -0.361790 3 O px + 56 -0.042309 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.392759D-01 Symmetry=b2 + MO Center= 3.4D-15, -2.7D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335453 2 O pz 37 0.335453 3 O pz - 22 0.320536 2 O py 36 0.320536 3 O py - 26 0.259316 2 O py 40 0.259316 3 O py - 27 -0.228361 2 O pz 41 0.228361 3 O pz - 54 0.148804 4 C py 8 -0.072914 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.974177D-02 Symmetry=b1 - MO Center= -1.1D-16, -2.0D-15, 1.5D+00, r^2= 2.1D+00 + 22 0.320534 2 O py 36 0.320534 3 O py + 26 0.259315 2 O py 40 0.259315 3 O py + 27 -0.228362 2 O pz 41 0.228362 3 O pz + 54 0.148800 4 C py 8 -0.072915 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.974485D-02 Symmetry=b1 + MO Center= -2.4D-16, 1.6D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491011 5 C px 63 0.452073 5 C px - 21 -0.215273 2 O px 35 -0.215273 3 O px - 25 -0.184564 2 O px 39 -0.184564 3 O px - 49 0.160561 4 C px 53 0.098164 4 C px - 7 -0.079817 1 Na px 59 -0.034782 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.803272D-03 Symmetry=a1 - MO Center= -8.3D-15, 7.8D-17, -2.3D+00, r^2= 9.0D+00 + 67 0.491004 5 C px 63 0.452070 5 C px + 21 -0.215277 2 O px 35 -0.215277 3 O px + 25 -0.184567 2 O px 39 -0.184567 3 O px + 49 0.160568 4 C px 53 0.098167 4 C px + 7 -0.079818 1 Na px 59 -0.034782 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.803185D-03 Symmetry=a1 + MO Center= 1.0D-14, 4.1D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141383 1 Na s 2 -0.199363 1 Na s - 66 -0.178304 5 C s 24 -0.129404 2 O s - 38 -0.129404 3 O s 9 -0.112435 1 Na pz - 6 -0.094019 1 Na s 23 0.070018 2 O pz - 37 0.070018 3 O pz 20 -0.058279 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.891385D-02 Symmetry=b1 - MO Center= 1.1D-14, 6.1D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141392 1 Na s 2 -0.199362 1 Na s + 66 -0.178305 5 C s 24 -0.129409 2 O s + 38 -0.129409 3 O s 9 -0.112437 1 Na pz + 6 -0.094029 1 Na s 23 0.070017 2 O pz + 37 0.070017 3 O pz 20 -0.058280 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.891384D-02 Symmetry=b1 + MO Center= 1.1D-15, -1.3D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031688 1 Na px 49 -0.128356 4 C px - 53 -0.125057 4 C px 3 -0.057532 1 Na px - 67 0.057763 5 C px 7 -0.039213 1 Na px - 63 0.025716 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.922960D-02 Symmetry=b2 - MO Center= -7.2D-18, -9.5D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.031688 1 Na px 49 -0.128363 4 C px + 53 -0.125064 4 C px 3 -0.057531 1 Na px + 67 0.057769 5 C px 7 -0.039214 1 Na px + 63 0.025720 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.922962D-02 Symmetry=b2 + MO Center= -2.2D-17, 2.8D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086509 1 Na py 24 0.113016 2 O s - 38 -0.113016 3 O s 8 -0.090123 1 Na py - 50 0.053096 4 C py 26 -0.050460 2 O py + 12 1.086512 1 Na py 24 0.113019 2 O s + 38 -0.113019 3 O s 8 -0.090126 1 Na py + 50 0.053098 4 C py 26 -0.050460 2 O py 40 -0.050460 3 O py 4 -0.049064 1 Na py - 20 0.047957 2 O s 22 -0.047733 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.595305D-02 Symmetry=a1 - MO Center= -2.0D-15, 4.3D-15, -1.7D+00, r^2= 1.6D+01 + 20 0.047958 2 O s 22 -0.047733 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.595262D-02 Symmetry=a1 + MO Center= -7.9D-15, -4.0D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229129 1 Na pz 10 0.467788 1 Na s - 6 -0.358720 1 Na s 66 -0.245217 5 C s - 9 -0.231850 1 Na pz 24 -0.181200 2 O s - 38 -0.181200 3 O s 55 -0.110567 4 C pz - 52 -0.094247 4 C s 69 -0.084302 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.058467D-01 Symmetry=b1 - MO Center= -6.9D-16, 2.4D-16, 7.6D-01, r^2= 2.7D+00 + 13 1.229129 1 Na pz 10 0.467786 1 Na s + 6 -0.358725 1 Na s 66 -0.245213 5 C s + 9 -0.231853 1 Na pz 24 -0.181201 2 O s + 38 -0.181201 3 O s 55 -0.110577 4 C pz + 52 -0.094238 4 C s 69 -0.084304 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.058400D-01 Symmetry=b1 + MO Center= -1.2D-14, -1.7D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.623983 4 C px 49 0.559951 4 C px - 67 -0.484384 5 C px 25 -0.329392 2 O px - 39 -0.329392 3 O px 21 -0.276795 2 O px - 35 -0.276795 3 O px 63 -0.268210 5 C px - 11 0.214298 1 Na px 7 -0.138583 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325636D-01 Symmetry=a1 - MO Center= -1.8D-15, 3.4D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.623970 4 C px 49 0.559947 4 C px + 67 -0.484387 5 C px 25 -0.329384 2 O px + 39 -0.329384 3 O px 21 -0.276794 2 O px + 35 -0.276794 3 O px 63 -0.268216 5 C px + 11 0.214295 1 Na px 7 -0.138563 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325642D-01 Symmetry=a1 + MO Center= 8.1D-15, 5.2D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982023 1 Na s 10 -1.710359 1 Na s - 9 -0.427144 1 Na pz 13 0.366495 1 Na pz - 66 0.112043 5 C s 5 0.076231 1 Na pz + 6 1.982014 1 Na s 10 -1.710350 1 Na s + 9 -0.427164 1 Na pz 13 0.366504 1 Na pz + 66 0.112047 5 C s 5 0.076235 1 Na pz 23 0.074288 2 O pz 37 0.074288 3 O pz 27 0.073902 2 O pz 41 0.073902 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.613997D-01 Symmetry=a1 - MO Center= -1.0D-16, -1.8D-14, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.614003D-01 Symmetry=a1 + MO Center= 1.0D-15, -8.5D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.734801 5 C s 76 -1.431115 6 H s - 78 -1.431115 7 H s 69 0.812207 5 C pz - 10 0.317791 1 Na s 65 0.260345 5 C pz - 13 0.212580 1 Na pz 62 0.174836 5 C s - 6 -0.151002 1 Na s 9 0.145014 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.706889D-01 Symmetry=b2 - MO Center= -1.7D-16, 1.4D-14, 5.7D-01, r^2= 1.0D+01 + 66 1.734819 5 C s 76 -1.431125 6 H s + 78 -1.431125 7 H s 69 0.812209 5 C pz + 10 0.317782 1 Na s 65 0.260344 5 C pz + 13 0.212578 1 Na pz 62 0.174837 5 C s + 6 -0.150985 1 Na s 9 0.145023 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.706883D-01 Symmetry=b2 + MO Center= 6.0D-17, 1.6D-15, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.189457 6 H s 78 -1.189457 7 H s - 68 1.092087 5 C py 8 0.941208 1 Na py - 12 -0.539680 1 Na py 64 0.310681 5 C py - 4 -0.147868 1 Na py 54 -0.139840 4 C py - 50 0.106889 4 C py 24 0.079359 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778335D-01 Symmetry=b1 - MO Center= 1.9D-15, 3.6D-18, -2.0D+00, r^2= 7.8D+00 + 76 1.189488 6 H s 78 -1.189488 7 H s + 68 1.092108 5 C py 8 0.941175 1 Na py + 12 -0.539660 1 Na py 64 0.310688 5 C py + 4 -0.147862 1 Na py 54 -0.139828 4 C py + 50 0.106900 4 C py 24 0.079371 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778336D-01 Symmetry=b1 + MO Center= -4.3D-15, 1.4D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381362 1 Na px 11 -0.862133 1 Na px - 3 -0.222583 1 Na px 25 -0.094860 2 O px - 39 -0.094860 3 O px 21 -0.090930 2 O px - 35 -0.090930 3 O px 53 0.055575 4 C px - 63 0.041346 5 C px 49 0.026588 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.015423D-01 Symmetry=b2 - MO Center= -2.4D-16, 8.3D-15, -1.3D-01, r^2= 1.1D+01 + 7 1.381365 1 Na px 11 -0.862133 1 Na px + 3 -0.222583 1 Na px 25 -0.094856 2 O px + 39 -0.094856 3 O px 21 -0.090927 2 O px + 35 -0.090927 3 O px 53 0.055559 4 C px + 63 0.041350 5 C px 49 0.026578 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.015429D-01 Symmetry=b2 + MO Center= -3.5D-16, -3.5D-15, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.128589 6 H s 78 1.128589 7 H s - 8 1.093821 1 Na py 68 -1.008868 5 C py - 12 -0.657470 1 Na py 64 -0.298789 5 C py - 54 0.180833 4 C py 4 -0.165025 1 Na py - 24 0.156391 2 O s 38 -0.156391 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365879D-01 Symmetry=a1 - MO Center= 2.5D-17, -1.9D-15, -1.2D+00, r^2= 8.0D+00 + 76 -1.128549 6 H s 78 1.128549 7 H s + 8 1.093856 1 Na py 68 -1.008825 5 C py + 12 -0.657484 1 Na py 64 -0.298778 5 C py + 54 0.180815 4 C py 4 -0.165029 1 Na py + 24 0.156390 2 O s 38 -0.156390 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365888D-01 Symmetry=a1 + MO Center= -1.5D-16, -8.1D-16, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525331 1 Na pz 66 -1.142158 5 C s - 52 1.028509 4 C s 6 0.929634 1 Na s - 13 -0.770551 1 Na pz 55 0.725204 4 C pz - 69 0.673843 5 C pz 10 -0.540442 1 Na s - 24 -0.320515 2 O s 38 -0.320515 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.870341D-01 Symmetry=a1 - MO Center= -6.8D-17, 2.5D-15, 1.2D+00, r^2= 4.6D+00 + 9 1.525319 1 Na pz 66 -1.142234 5 C s + 52 1.028643 4 C s 6 0.929669 1 Na s + 13 -0.770548 1 Na pz 55 0.725248 4 C pz + 69 0.673914 5 C pz 10 -0.540470 1 Na s + 24 -0.320548 2 O s 38 -0.320548 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.870309D-01 Symmetry=a1 + MO Center= 2.3D-15, -3.9D-15, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.100372 4 C s 69 1.979442 5 C pz - 66 -1.702698 5 C s 55 1.184293 4 C pz - 9 -0.528592 1 Na pz 27 -0.353985 2 O pz - 41 -0.353985 3 O pz 24 -0.305920 2 O s - 38 -0.305920 3 O s 6 -0.292563 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722199D-01 Symmetry=a1 - MO Center= -8.6D-17, -5.8D-14, -3.1D-02, r^2= 3.8D+00 + 52 3.100326 4 C s 69 1.979355 5 C pz + 66 -1.702563 5 C s 55 1.184167 4 C pz + 9 -0.528676 1 Na pz 27 -0.353983 2 O pz + 41 -0.353983 3 O pz 24 -0.305926 2 O s + 38 -0.305926 3 O s 6 -0.292620 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722106D-01 Symmetry=a1 + MO Center= 2.0D-15, -2.9D-14, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.974908 4 C pz 52 -1.342378 4 C s - 66 -1.084308 5 C s 69 1.042495 5 C pz - 24 1.024569 2 O s 38 1.024569 3 O s - 26 0.758495 2 O py 40 -0.758495 3 O py - 51 0.418830 4 C pz 10 0.296830 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.838387D-01 Symmetry=b2 - MO Center= 8.3D-17, 7.1D-14, 6.0D-01, r^2= 4.8D+00 + 55 1.974960 4 C pz 52 -1.342056 4 C s + 66 -1.084426 5 C s 69 1.042660 5 C pz + 24 1.024486 2 O s 38 1.024486 3 O s + 26 0.758474 2 O py 40 -0.758474 3 O py + 51 0.418888 4 C pz 10 0.296823 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.838348D-01 Symmetry=b2 + MO Center= -6.9D-17, 2.3D-14, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.595066 4 C py 24 1.559912 2 O s - 38 -1.559912 3 O s 68 -1.015434 5 C py - 76 -0.792071 6 H s 78 0.792071 7 H s - 26 0.496758 2 O py 40 0.496758 3 O py - 27 0.465714 2 O pz 41 -0.465714 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135676D-01 Symmetry=a2 - MO Center= 3.8D-16, 1.4D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.595003 4 C py 24 1.559861 2 O s + 38 -1.559861 3 O s 68 -1.015443 5 C py + 76 -0.792098 6 H s 78 0.792098 7 H s + 26 0.496764 2 O py 40 0.496764 3 O py + 27 0.465710 2 O pz 41 -0.465710 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135682D-01 Symmetry=a2 + MO Center= 1.1D-15, 1.2D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997273 1 Na d -2 21 0.093926 2 O px - 35 -0.093926 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176642D-01 Symmetry=b1 - MO Center= -8.4D-16, 2.5D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997274 1 Na d -2 21 0.093929 2 O px + 35 -0.093929 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176657D-01 Symmetry=b1 + MO Center= 1.8D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961466 1 Na d 1 53 -0.254944 4 C px - 49 0.222445 4 C px 21 0.138921 2 O px - 35 0.138921 3 O px 25 0.100953 2 O px - 39 0.100953 3 O px 67 0.057975 5 C px + 17 0.961469 1 Na d 1 53 -0.254932 4 C px + 49 0.222450 4 C px 21 0.138921 2 O px + 35 0.138921 3 O px 25 0.100956 2 O px + 39 0.100956 3 O px 67 0.057970 5 C px 31 -0.028930 2 O d 1 45 -0.028930 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.203780D-01 Symmetry=a1 - MO Center= 1.2D-15, -8.2D-15, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.203773D-01 Symmetry=a1 + MO Center= -1.8D-15, 7.5D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921206 1 Na d 2 55 0.759250 4 C pz - 69 0.697870 5 C pz 66 -0.563847 5 C s - 24 0.334999 2 O s 38 0.334999 3 O s - 51 0.260950 4 C pz 26 0.251940 2 O py - 40 -0.251940 3 O py 16 0.240330 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375645D-01 Symmetry=b2 - MO Center= -1.4D-16, -2.6D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921220 1 Na d 2 55 0.759085 4 C pz + 69 0.697821 5 C pz 66 -0.563785 5 C s + 24 0.334877 2 O s 38 0.334877 3 O s + 51 0.260921 4 C pz 26 0.251855 2 O py + 40 -0.251855 3 O py 16 0.240363 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375691D-01 Symmetry=b2 + MO Center= -5.3D-16, -1.2D-13, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.156108 1 Na d -1 54 -1.035746 4 C py - 8 0.408429 1 Na py 27 -0.408193 2 O pz - 41 0.408193 3 O pz 24 -0.276873 2 O s - 38 0.276873 3 O s 23 -0.247172 2 O pz - 37 0.247172 3 O pz 76 0.240032 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616188D-01 Symmetry=a1 - MO Center= -2.6D-16, 3.4D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.156132 1 Na d -1 54 -1.035569 4 C py + 8 0.408465 1 Na py 27 -0.408187 2 O pz + 41 0.408187 3 O pz 24 -0.276755 2 O s + 38 0.276755 3 O s 23 -0.247174 2 O pz + 37 0.247174 3 O pz 76 0.240020 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616217D-01 Symmetry=a1 + MO Center= -3.1D-16, 7.9D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104424 1 Na d 0 9 0.953456 1 Na pz - 6 0.720480 1 Na s 69 0.698435 5 C pz - 55 0.526239 4 C pz 48 -0.409937 4 C s - 18 -0.361340 1 Na d 2 27 0.299171 2 O pz - 41 0.299171 3 O pz 66 -0.281393 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.910725D-01 Symmetry=b1 - MO Center= -1.6D-17, -1.4D-18, 1.5D+00, r^2= 2.8D+00 + 16 1.104429 1 Na d 0 9 0.953499 1 Na pz + 6 0.720541 1 Na s 69 0.698507 5 C pz + 55 0.526258 4 C pz 48 -0.409968 4 C s + 18 -0.361359 1 Na d 2 27 0.299164 2 O pz + 41 0.299164 3 O pz 66 -0.281428 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.910721D-01 Symmetry=b1 + MO Center= 7.0D-17, -1.2D-16, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.887308 5 C px 67 -0.698491 5 C px - 53 -0.685034 4 C px 49 0.573667 4 C px - 17 -0.197450 1 Na d 1 11 0.144369 1 Na px - 21 0.063131 2 O px 25 0.063358 2 O px - 35 0.063131 3 O px 39 0.063358 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.970116D-01 Symmetry=a1 - MO Center= -1.9D-17, 7.5D-15, 1.8D+00, r^2= 2.4D+00 + 63 0.887318 5 C px 67 -0.698511 5 C px + 53 -0.685008 4 C px 49 0.573656 4 C px + 17 -0.197446 1 Na d 1 11 0.144369 1 Na px + 21 0.063131 2 O px 25 0.063354 2 O px + 35 0.063131 3 O px 39 0.063354 3 O px + + Vector 42 Occ=0.000000D+00 E= 5.970091D-01 Symmetry=a1 + MO Center= -2.9D-15, 5.7D-14, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.471609 5 C pz 52 0.979136 4 C s - 65 -0.852214 5 C pz 55 0.629741 4 C pz - 51 -0.588356 4 C pz 75 -0.297231 6 H s - 77 -0.297231 7 H s 66 -0.195721 5 C s - 76 -0.165451 6 H s 78 -0.165451 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.425534D-01 Symmetry=b2 - MO Center= -9.3D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.471607 5 C pz 52 0.979001 4 C s + 65 -0.852219 5 C pz 55 0.629759 4 C pz + 51 -0.588348 4 C pz 75 -0.297217 6 H s + 77 -0.297217 7 H s 66 -0.195732 5 C s + 76 -0.165462 6 H s 78 -0.165462 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.425391D-01 Symmetry=b2 + MO Center= 3.4D-17, 1.5D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.234078 4 C py 50 -1.047678 4 C py - 24 0.450284 2 O s 38 -0.450284 3 O s - 22 -0.252943 2 O py 36 -0.252943 3 O py - 68 0.213828 5 C py 76 0.199415 6 H s - 78 -0.199415 7 H s 57 -0.132432 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778763D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.9D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.234190 4 C py 50 -1.047667 4 C py + 24 0.450334 2 O s 38 -0.450334 3 O s + 22 -0.252941 2 O py 36 -0.252941 3 O py + 68 0.213811 5 C py 76 0.199382 6 H s + 78 -0.199382 7 H s 57 -0.132422 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778777D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526895 4 C px 67 -1.114542 5 C px - 49 -0.792142 4 C px 63 0.646957 5 C px - 17 0.331785 1 Na d 1 25 -0.198964 2 O px - 39 -0.198964 3 O px 7 -0.171983 1 Na px - 59 -0.044997 4 C d 1 28 -0.043123 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.006781D-01 Symmetry=a1 - MO Center= -3.5D-18, -2.6D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526908 4 C px 67 -1.114532 5 C px + 49 -0.792155 4 C px 63 0.646941 5 C px + 17 0.331791 1 Na d 1 25 -0.198961 2 O px + 39 -0.198961 3 O px 7 -0.171990 1 Na px + 59 -0.044998 4 C d 1 28 -0.043122 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.006757D-01 Symmetry=a1 + MO Center= 1.1D-15, -1.5D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.515393 4 C s 48 -1.017555 4 C s - 66 0.859061 5 C s 62 -0.841344 5 C s - 75 -0.437182 6 H s 77 -0.437182 7 H s - 65 0.286651 5 C pz 16 -0.284229 1 Na d 0 - 10 -0.275491 1 Na s 13 -0.249756 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.409463D-01 Symmetry=b2 - MO Center= 7.7D-19, 3.6D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.515472 4 C s 48 -1.017549 4 C s + 66 0.859061 5 C s 62 -0.841353 5 C s + 75 -0.437185 6 H s 77 -0.437185 7 H s + 65 0.286630 5 C pz 16 -0.284241 1 Na d 0 + 10 -0.275498 1 Na s 13 -0.249759 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.409458D-01 Symmetry=b2 + MO Center= -2.7D-18, 4.2D-15, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.565405 5 C py 54 -2.495025 4 C py - 76 1.961588 6 H s 78 -1.961588 7 H s - 64 -1.160916 5 C py 24 -1.105051 2 O s - 38 1.105051 3 O s 27 -0.399746 2 O pz - 41 0.399746 3 O pz 26 -0.334134 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.968045D-01 Symmetry=a1 - MO Center= 6.4D-17, 9.8D-14, 5.2D-01, r^2= 4.3D+00 + 68 3.565420 5 C py 54 -2.495046 4 C py + 76 1.961606 6 H s 78 -1.961606 7 H s + 64 -1.160914 5 C py 24 -1.105041 2 O s + 38 1.105041 3 O s 27 -0.399755 2 O pz + 41 0.399755 3 O pz 26 -0.334140 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.968120D-01 Symmetry=a1 + MO Center= -2.4D-16, 6.4D-14, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.576769 4 C s 55 -2.269123 4 C pz - 9 -1.213684 1 Na pz 48 -1.160683 4 C s - 24 -1.135092 2 O s 38 -1.135092 3 O s - 6 -0.989949 1 Na s 16 -0.794344 1 Na d 0 - 66 0.710565 5 C s 26 -0.569515 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.408996D-01 Symmetry=b2 - MO Center= 1.7D-15, -7.4D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.576831 4 C s 55 -2.269103 4 C pz + 9 -1.213756 1 Na pz 48 -1.160717 4 C s + 24 -1.135046 2 O s 38 -1.135046 3 O s + 6 -0.990025 1 Na s 16 -0.794373 1 Na d 0 + 66 0.710623 5 C s 26 -0.569507 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.409037D-01 Symmetry=b2 + MO Center= 1.1D-15, -7.9D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.780744 4 C py 26 0.919659 2 O py - 40 0.919659 3 O py 24 0.812674 2 O s - 38 -0.812674 3 O s 68 -0.702303 5 C py - 75 -0.537455 6 H s 77 0.537455 7 H s - 27 0.501105 2 O pz 41 -0.501105 3 O pz - + 54 1.780780 4 C py 26 0.919647 2 O py + 40 0.919647 3 O py 24 0.812645 2 O s + 38 -0.812645 3 O s 68 -0.702350 5 C py + 75 -0.537460 6 H s 77 0.537460 7 H s + 27 0.501098 2 O pz 41 -0.501098 3 O pz + Vector 49 Occ=0.000000D+00 E= 9.458029D-01 Symmetry=a1 - MO Center= 6.8D-18, 6.5D-13, 1.3D+00, r^2= 4.9D+00 + MO Center= 1.5D-16, 7.2D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.227035 4 C pz 69 1.582407 5 C pz - 76 -1.041984 6 H s 78 -1.041984 7 H s - 9 0.957475 1 Na pz 62 -0.928639 5 C s - 6 0.865973 1 Na s 16 0.668786 1 Na d 0 - 51 -0.599962 4 C pz 75 0.515396 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611434D-01 Symmetry=a1 - MO Center= 1.2D-17, 1.1D-14, 2.5D-01, r^2= 4.5D+00 + 55 3.227197 4 C pz 69 1.582480 5 C pz + 76 -1.041890 6 H s 78 -1.041890 7 H s + 9 0.957594 1 Na pz 62 -0.928470 5 C s + 6 0.866113 1 Na s 16 0.668852 1 Na d 0 + 51 -0.600012 4 C pz 75 0.515376 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611441D-01 Symmetry=a1 + MO Center= 3.5D-16, 2.1D-14, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.279798 4 C s 66 -1.832204 5 C s - 26 -1.124463 2 O py 40 1.124463 3 O py - 62 0.810105 5 C s 24 -0.579469 2 O s - 38 -0.579469 3 O s 22 0.574280 2 O py - 36 -0.574280 3 O py 76 0.479495 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912421D-01 Symmetry=a2 - MO Center= -2.1D-15, -2.0D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.279786 4 C s 66 -1.832218 5 C s + 26 -1.124474 2 O py 40 1.124474 3 O py + 62 0.810264 5 C s 24 -0.579521 2 O s + 38 -0.579521 3 O s 22 0.574262 2 O py + 36 -0.574262 3 O py 76 0.479653 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912417D-01 Symmetry=a2 + MO Center= -9.0D-16, -2.2D-14, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801355 2 O px 39 -0.801355 3 O px - 21 -0.680222 2 O px 35 0.680222 3 O px - 14 0.212925 1 Na d -2 70 -0.045408 5 C d -2 - 28 -0.031927 2 O d -2 42 -0.031927 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084300D+00 Symmetry=b2 - MO Center= 4.4D-16, 2.1D-14, 9.0D-01, r^2= 3.7D+00 + 25 0.801352 2 O px 39 -0.801352 3 O px + 21 -0.680223 2 O px 35 0.680223 3 O px + 14 0.212931 1 Na d -2 70 -0.045408 5 C d -2 + 28 -0.031924 2 O d -2 42 -0.031924 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084299D+00 Symmetry=b2 + MO Center= -3.4D-16, 1.5D-14, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378898 4 C py 68 -1.754749 5 C py - 24 0.914221 2 O s 38 -0.914221 3 O s - 75 -0.612274 6 H s 77 0.612274 7 H s - 26 -0.466411 2 O py 40 -0.466411 3 O py - 22 0.406115 2 O py 36 0.406115 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107480D+00 Symmetry=a1 - MO Center= -3.6D-18, -4.2D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.378865 4 C py 68 -1.754731 5 C py + 24 0.914200 2 O s 38 -0.914200 3 O s + 75 -0.612266 6 H s 77 0.612266 7 H s + 26 -0.466408 2 O py 40 -0.466408 3 O py + 22 0.406120 2 O py 36 0.406120 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107475D+00 Symmetry=a1 + MO Center= -8.4D-17, -2.2D-14, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.546970 5 C s 55 -4.738285 4 C pz - 52 -3.352048 4 C s 69 -1.892111 5 C pz - 62 -1.563952 5 C s 48 1.029845 4 C s - 9 -0.799036 1 Na pz 6 -0.737375 1 Na s - 26 -0.634172 2 O py 40 0.634172 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.117390D+00 Symmetry=b1 - MO Center= -1.7D-17, 2.0D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.546927 5 C s 55 -4.738215 4 C pz + 52 -3.351896 4 C s 69 -1.892082 5 C pz + 62 -1.563970 5 C s 48 1.029822 4 C s + 9 -0.799074 1 Na pz 6 -0.737423 1 Na s + 26 -0.634195 2 O py 40 0.634195 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.117388D+00 Symmetry=b1 + MO Center= 1.1D-16, 2.0D-14, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059041 2 O px 39 1.059041 3 O px - 53 -0.829379 4 C px 21 -0.664910 2 O px - 35 -0.664910 3 O px 17 0.258326 1 Na d 1 - 7 -0.197153 1 Na px 67 0.144287 5 C px - 49 0.112307 4 C px 28 -0.061896 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.183020D+00 Symmetry=a1 - MO Center= 3.2D-17, -2.8D-15, 1.8D-01, r^2= 3.5D+00 + 25 1.059033 2 O px 39 1.059033 3 O px + 53 -0.829348 4 C px 21 -0.664910 2 O px + 35 -0.664910 3 O px 17 0.258327 1 Na d 1 + 7 -0.197159 1 Na px 67 0.144279 5 C px + 49 0.112303 4 C px 28 -0.061899 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.183018D+00 Symmetry=a1 + MO Center= -3.2D-17, -5.6D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.761401 4 C s 27 -1.245572 2 O pz - 41 -1.245572 3 O pz 6 -0.903845 1 Na s - 9 -0.869648 1 Na pz 24 -0.694390 2 O s - 38 -0.694390 3 O s 55 -0.614290 4 C pz - 23 0.605564 2 O pz 37 0.605564 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328408D+00 Symmetry=b2 - MO Center= -6.3D-17, -1.2D-15, -1.1D-01, r^2= 3.8D+00 + 52 1.761554 4 C s 27 -1.245584 2 O pz + 41 -1.245584 3 O pz 6 -0.903807 1 Na s + 9 -0.869587 1 Na pz 24 -0.694315 2 O s + 38 -0.694315 3 O s 55 -0.613980 4 C pz + 23 0.605568 2 O pz 37 0.605568 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328407D+00 Symmetry=b2 + MO Center= -6.0D-17, -3.4D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412913 2 O pz 41 -1.412913 3 O pz - 54 1.144415 4 C py 8 -0.697694 1 Na py - 15 -0.667618 1 Na d -1 23 -0.650630 2 O pz - 37 0.650630 3 O pz 68 0.613538 5 C py - 24 0.430886 2 O s 38 -0.430886 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.398168D+00 Symmetry=b1 - MO Center= 2.8D-17, 9.2D-14, 9.3D-01, r^2= 1.6D+00 + 27 1.412936 2 O pz 41 -1.412936 3 O pz + 54 1.144500 4 C py 8 -0.697731 1 Na py + 15 -0.667637 1 Na d -1 23 -0.650630 2 O pz + 37 0.650630 3 O pz 68 0.613474 5 C py + 24 0.430898 2 O s 38 -0.430898 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.398167D+00 Symmetry=b1 + MO Center= 3.0D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626353 4 C d 1 73 -0.500598 5 C d 1 - 53 0.248152 4 C px 28 0.236626 2 O d -2 - 42 -0.236626 3 O d -2 17 0.123405 1 Na d 1 - 63 0.122511 5 C px 49 -0.101078 4 C px - 25 -0.099930 2 O px 39 -0.099930 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446670D+00 Symmetry=a2 - MO Center= 1.3D-16, -2.8D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626354 4 C d 1 73 -0.500602 5 C d 1 + 53 0.248142 4 C px 28 0.236624 2 O d -2 + 42 -0.236624 3 O d -2 17 0.123410 1 Na d 1 + 63 0.122513 5 C px 49 -0.101073 4 C px + 25 -0.099922 2 O px 39 -0.099922 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446665D+00 Symmetry=a2 + MO Center= 9.5D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605299 4 C d -2 28 -0.291081 2 O d -2 - 42 -0.291081 3 O d -2 31 0.261622 2 O d 1 - 45 -0.261622 3 O d 1 70 0.216917 5 C d -2 - 25 0.137166 2 O px 39 -0.137166 3 O px - 14 0.084502 1 Na d -2 21 0.054980 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711158D+00 Symmetry=a2 - MO Center= 5.9D-17, 5.1D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605303 4 C d -2 28 -0.291088 2 O d -2 + 42 -0.291088 3 O d -2 31 0.261616 2 O d 1 + 45 -0.261616 3 O d 1 70 0.216913 5 C d -2 + 25 0.137176 2 O px 39 -0.137176 3 O px + 14 0.084506 1 Na d -2 21 0.054967 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711155D+00 Symmetry=a2 + MO Center= 2.1D-16, 4.9D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969432 5 C d -2 28 0.128636 2 O d -2 - 42 0.128636 3 O d -2 31 -0.082253 2 O d 1 - 45 0.082253 3 O d 1 56 -0.071591 4 C d -2 - 21 -0.052039 2 O px 35 0.052039 3 O px - 25 0.046065 2 O px 39 -0.046065 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736434D+00 Symmetry=a1 - MO Center= -2.4D-18, -4.8D-15, -2.2D-01, r^2= 2.8D+00 + 70 0.969433 5 C d -2 28 0.128637 2 O d -2 + 42 0.128637 3 O d -2 31 -0.082249 2 O d 1 + 45 0.082249 3 O d 1 56 -0.071589 4 C d -2 + 21 -0.052036 2 O px 35 0.052036 3 O px + 25 0.046063 2 O px 39 -0.046063 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736432D+00 Symmetry=a1 + MO Center= 1.3D-16, -2.6D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.541158 2 O s 38 2.541158 3 O s - 55 1.600804 4 C pz 20 -1.147761 2 O s - 34 -1.147761 3 O s 52 -1.077764 4 C s - 26 0.940046 2 O py 40 -0.940046 3 O py - 9 -0.854593 1 Na pz 6 -0.808424 1 Na s - + 24 2.541210 2 O s 38 2.541210 3 O s + 55 1.600524 4 C pz 20 -1.147819 2 O s + 34 -1.147819 3 O s 52 -1.078039 4 C s + 26 0.940058 2 O py 40 -0.940058 3 O py + 9 -0.854632 1 Na pz 6 -0.808475 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778912D+00 Symmetry=a1 - MO Center= 1.7D-17, 9.2D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= 5.0D-17, 8.5D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.536677 4 C s 66 -1.347026 5 C s - 55 1.071611 4 C pz 24 -0.750517 2 O s - 38 -0.750517 3 O s 48 -0.639344 4 C s - 27 -0.462789 2 O pz 41 -0.462789 3 O pz - 58 0.442574 4 C d 0 20 0.389135 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834733D+00 Symmetry=b2 - MO Center= 7.2D-18, 2.0D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.536403 4 C s 66 -1.347135 5 C s + 55 1.071935 4 C pz 24 -0.750057 2 O s + 38 -0.750057 3 O s 48 -0.639401 4 C s + 27 -0.462836 2 O pz 41 -0.462836 3 O pz + 58 0.442614 4 C d 0 20 0.388948 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834724D+00 Symmetry=b2 + MO Center= 4.2D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556582 2 O d 0 44 -0.556582 3 O d 0 - 57 -0.483020 4 C d -1 68 0.475943 5 C py - 24 0.377976 2 O s 38 -0.377976 3 O s - 22 0.278350 2 O py 36 0.278350 3 O py - 15 0.259374 1 Na d -1 8 0.224647 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861800D+00 Symmetry=a2 - MO Center= 1.8D-15, 3.7D-12, -3.9D-02, r^2= 1.9D+00 + 30 0.556581 2 O d 0 44 -0.556581 3 O d 0 + 57 -0.483003 4 C d -1 68 0.476186 5 C py + 24 0.377446 2 O s 38 -0.377446 3 O s + 22 0.278369 2 O py 36 0.278369 3 O py + 15 0.259336 1 Na d -1 8 0.224628 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861799D+00 Symmetry=a2 + MO Center= 9.5D-16, 3.7D-12, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547517 2 O d 1 45 -0.547517 3 O d 1 - 28 0.452110 2 O d -2 42 0.452110 3 O d -2 - 14 0.112646 1 Na d -2 25 0.079159 2 O px - 39 -0.079159 3 O px 21 -0.052279 2 O px - 35 0.052279 3 O px 70 -0.031723 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872905D+00 Symmetry=b1 - MO Center= 8.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 + 31 0.547522 2 O d 1 45 -0.547522 3 O d 1 + 28 0.452103 2 O d -2 42 0.452103 3 O d -2 + 14 0.112653 1 Na d -2 25 0.079159 2 O px + 39 -0.079159 3 O px 21 -0.052277 2 O px + 35 0.052277 3 O px 70 -0.031724 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872909D+00 Symmetry=b1 + MO Center= -5.0D-17, -3.7D-12, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618702 2 O d 1 45 0.618702 3 O d 1 - 73 0.405456 5 C d 1 28 0.213659 2 O d -2 - 42 -0.213659 3 O d -2 17 0.188767 1 Na d 1 - 67 0.126780 5 C px 7 -0.125010 1 Na px - 59 0.100221 4 C d 1 53 -0.094809 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898777D+00 Symmetry=b2 - MO Center= -1.6D-15, 4.4D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618707 2 O d 1 45 0.618707 3 O d 1 + 73 0.405439 5 C d 1 28 0.213662 2 O d -2 + 42 -0.213662 3 O d -2 17 0.188776 1 Na d 1 + 67 0.126773 5 C px 7 -0.125017 1 Na px + 59 0.100228 4 C d 1 53 -0.094796 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898764D+00 Symmetry=b2 + MO Center= -8.6D-16, 6.2D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.357920 4 C py 24 3.171808 2 O s - 38 -3.171808 3 O s 68 -1.536911 5 C py - 20 -1.133612 2 O s 34 1.133612 3 O s - 26 0.742883 2 O py 40 0.742883 3 O py - 76 -0.527112 6 H s 78 0.527112 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953560D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.5D-14, 3.6D-01, r^2= 2.4D+00 + 54 3.357706 4 C py 24 3.171704 2 O s + 38 -3.171704 3 O s 68 -1.536743 5 C py + 20 -1.133590 2 O s 34 1.133590 3 O s + 26 0.742856 2 O py 40 0.742856 3 O py + 76 -0.527055 6 H s 78 0.527055 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953553D+00 Symmetry=a1 + MO Center= 1.2D-16, -8.8D-14, 3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.217061 4 C pz 52 -1.872116 4 C s - 24 0.989481 2 O s 38 0.989481 3 O s - 66 -0.894742 5 C s 9 0.789214 1 Na pz - 6 0.729679 1 Na s 30 -0.507676 2 O d 0 - 44 -0.507676 3 O d 0 26 0.500769 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000803D+00 Symmetry=b2 - MO Center= 2.2D-17, -1.7D-13, 3.4D-01, r^2= 2.3D+00 + 55 2.217052 4 C pz 52 -1.872157 4 C s + 24 0.989462 2 O s 38 0.989462 3 O s + 66 -0.894719 5 C s 9 0.789235 1 Na pz + 6 0.729709 1 Na s 30 -0.507676 2 O d 0 + 44 -0.507676 3 O d 0 26 0.500771 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000794D+00 Symmetry=b2 + MO Center= 2.9D-17, -8.6D-14, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.357584 4 C py 24 1.503652 2 O s - 38 -1.503652 3 O s 68 -0.951361 5 C py - 27 0.621323 2 O pz 41 -0.621323 3 O pz - 32 0.462328 2 O d 2 46 -0.462328 3 O d 2 - 71 0.416795 5 C d -1 57 -0.409563 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079486D+00 Symmetry=a1 - MO Center= 4.3D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.357784 4 C py 24 1.503805 2 O s + 38 -1.503805 3 O s 68 -0.951498 5 C py + 27 0.621350 2 O pz 41 -0.621350 3 O pz + 32 0.462336 2 O d 2 46 -0.462336 3 O d 2 + 71 0.416784 5 C d -1 57 -0.409558 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079479D+00 Symmetry=a1 + MO Center= 5.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.396116 5 C s 55 -0.827715 4 C pz - 74 -0.694881 5 C d 2 24 -0.556124 2 O s - 38 -0.556124 3 O s 62 -0.464078 5 C s - 60 -0.407690 4 C d 2 69 -0.398740 5 C pz - 75 -0.365470 6 H s 77 -0.365470 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096708D+00 Symmetry=b1 - MO Center= 1.4D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.396071 5 C s 55 -0.827714 4 C pz + 74 -0.694864 5 C d 2 24 -0.556132 2 O s + 38 -0.556132 3 O s 62 -0.464065 5 C s + 60 -0.407710 4 C d 2 69 -0.398720 5 C pz + 75 -0.365463 6 H s 77 -0.365463 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096699D+00 Symmetry=b1 + MO Center= 2.4D-17, -2.0D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701672 5 C d 1 53 -0.602574 4 C px - 28 0.419416 2 O d -2 42 -0.419416 3 O d -2 - 31 -0.382291 2 O d 1 45 -0.382291 3 O d 1 - 25 0.326973 2 O px 39 0.326973 3 O px - 67 0.276400 5 C px 49 -0.243276 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119176D+00 Symmetry=b2 - MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701671 5 C d 1 53 -0.602574 4 C px + 28 0.419424 2 O d -2 42 -0.419424 3 O d -2 + 31 -0.382284 2 O d 1 45 -0.382284 3 O d 1 + 25 0.326969 2 O px 39 0.326969 3 O px + 67 0.276402 5 C px 49 -0.243262 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119172D+00 Symmetry=b2 + MO Center= -5.4D-17, 1.9D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.104938 4 C py 24 1.567571 2 O s - 38 -1.567571 3 O s 68 -1.349465 5 C py - 71 -0.760605 5 C d -1 75 -0.639959 6 H s - 77 0.639959 7 H s 20 -0.503999 2 O s - 34 0.503999 3 O s 27 0.474281 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.198666D+00 Symmetry=a1 - MO Center= 6.6D-17, -5.3D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.104918 4 C py 24 1.567558 2 O s + 38 -1.567558 3 O s 68 -1.349462 5 C py + 71 -0.760598 5 C d -1 75 -0.639961 6 H s + 77 0.639961 7 H s 20 -0.504005 2 O s + 34 0.504005 3 O s 27 0.474269 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.198658D+00 Symmetry=a1 + MO Center= 7.6D-17, -5.2D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.187587 4 C pz 69 0.743504 5 C pz - 74 -0.672095 5 C d 2 66 -0.598112 5 C s - 72 -0.565114 5 C d 0 24 0.500894 2 O s - 38 0.500894 3 O s 60 0.447677 4 C d 2 - 75 -0.369205 6 H s 77 -0.369205 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474707D+00 Symmetry=a1 - MO Center= 3.3D-16, -2.9D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.187546 4 C pz 69 0.743491 5 C pz + 74 -0.672119 5 C d 2 66 -0.598035 5 C s + 72 -0.565098 5 C d 0 24 0.500887 2 O s + 38 0.500887 3 O s 60 0.447671 4 C d 2 + 75 -0.369218 6 H s 77 -0.369218 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474698D+00 Symmetry=a1 + MO Center= 3.5D-16, -6.2D-16, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.114787 5 C s 52 -2.483004 4 C s - 55 -2.252473 4 C pz 69 -1.457418 5 C pz - 72 0.863165 5 C d 0 60 0.611486 4 C d 2 - 58 -0.501069 4 C d 0 48 0.421363 4 C s - 51 -0.380864 4 C pz 65 -0.341172 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506292D+00 Symmetry=b1 - MO Center= -2.3D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.114833 5 C s 52 -2.482997 4 C s + 55 -2.252515 4 C pz 69 -1.457437 5 C pz + 72 0.863170 5 C d 0 60 0.611459 4 C d 2 + 58 -0.501058 4 C d 0 48 0.421382 4 C s + 51 -0.380878 4 C pz 65 -0.341168 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506276D+00 Symmetry=b1 + MO Center= -2.3D-16, -3.3D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891846 4 C d 1 28 -0.583214 2 O d -2 - 42 0.583214 3 O d -2 73 0.456561 5 C d 1 - 25 -0.282795 2 O px 39 -0.282795 3 O px - 53 0.209389 4 C px 49 0.184078 4 C px - 17 -0.068862 1 Na d 1 63 0.060809 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.667959D+00 Symmetry=a2 - MO Center= 8.7D-17, -2.5D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891840 4 C d 1 28 -0.583201 2 O d -2 + 42 0.583201 3 O d -2 73 0.456574 5 C d 1 + 25 -0.282783 2 O px 39 -0.282783 3 O px + 53 0.209371 4 C px 49 0.184058 4 C px + 17 -0.068861 1 Na d 1 63 0.060809 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.667937D+00 Symmetry=a2 + MO Center= 5.0D-17, -3.2D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.034849 4 C d -2 28 0.548608 2 O d -2 - 42 0.548608 3 O d -2 31 -0.422560 2 O d 1 - 45 0.422560 3 O d 1 25 0.251442 2 O px - 39 -0.251442 3 O px 70 -0.112629 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812203D+00 Symmetry=b2 - MO Center= -2.7D-17, 1.6D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.034831 4 C d -2 28 0.548602 2 O d -2 + 42 0.548602 3 O d -2 31 -0.422552 2 O d 1 + 45 0.422552 3 O d 1 25 0.251436 2 O px + 39 -0.251436 3 O px 70 -0.112630 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812172D+00 Symmetry=b2 + MO Center= -1.2D-17, -8.7D-15, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295717 2 O s 38 -2.295717 3 O s - 54 2.122594 4 C py 27 0.913765 2 O pz - 41 -0.913765 3 O pz 50 0.864051 4 C py - 20 -0.838451 2 O s 34 0.838451 3 O s - 26 0.818885 2 O py 40 0.818885 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.941681D+00 Symmetry=a1 - MO Center= -2.9D-17, -4.4D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295646 2 O s 38 -2.295646 3 O s + 54 2.122570 4 C py 27 0.913748 2 O pz + 41 -0.913748 3 O pz 50 0.864021 4 C py + 20 -0.838431 2 O s 34 0.838431 3 O s + 26 0.818864 2 O py 40 0.818864 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.941663D+00 Symmetry=a1 + MO Center= -1.0D-17, -3.4D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.599475 4 C s 24 2.493511 2 O s - 38 2.493511 3 O s 55 1.716683 4 C pz - 26 1.438698 2 O py 40 -1.438698 3 O py - 48 -1.375634 4 C s 32 -0.720665 2 O d 2 - 46 -0.720665 3 O d 2 20 -0.715628 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.004033D+00 Symmetry=b2 - MO Center= 6.3D-17, 2.2D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.599456 4 C s 24 2.493419 2 O s + 38 2.493419 3 O s 55 1.716645 4 C pz + 26 1.438660 2 O py 40 -1.438660 3 O py + 48 -1.375487 4 C s 32 -0.720651 2 O d 2 + 46 -0.720651 3 O d 2 20 -0.715628 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.004023D+00 Symmetry=b2 + MO Center= 6.0D-17, 2.8D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876101 2 O s 38 -1.876101 3 O s - 54 1.507964 4 C py 57 -1.161000 4 C d -1 - 50 1.124811 4 C py 26 0.912976 2 O py - 40 0.912976 3 O py 32 -0.613747 2 O d 2 - 46 0.613747 3 O d 2 68 -0.574503 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116101D+00 Symmetry=a1 - MO Center= -3.8D-17, 2.2D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876126 2 O s 38 -1.876126 3 O s + 54 1.508049 4 C py 57 -1.160991 4 C d -1 + 50 1.124771 4 C py 26 0.912978 2 O py + 40 0.912978 3 O py 32 -0.613736 2 O d 2 + 46 0.613736 3 O d 2 68 -0.574549 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116073D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.2D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.057659 4 C s 58 -1.000791 4 C d 0 - 60 -0.912468 4 C d 2 24 -0.774281 2 O s - 38 -0.774281 3 O s 29 -0.741783 2 O d -1 - 43 0.741783 3 O d -1 27 -0.623741 2 O pz - 41 -0.623741 3 O pz 48 0.596864 4 C s - + 52 1.057780 4 C s 58 -1.000751 4 C d 0 + 60 -0.912475 4 C d 2 24 -0.774403 2 O s + 38 -0.774403 3 O s 29 -0.741790 2 O d -1 + 43 0.741790 3 O d -1 27 -0.623740 2 O pz + 41 -0.623740 3 O pz 48 0.596871 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -18856,52 +18023,40 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20589634 + x = 0.00000000 y = 0.00000000 z = -0.20589046 moments of inertia (a.u.) ------------------ - 725.104854343197 0.000000000000 0.000000000000 - 0.000000000000 573.769271621070 0.000000000000 - 0.000000000000 0.000000000000 151.335582722127 - + 725.098902569653 0.000000000000 0.000000000000 + 0.000000000000 573.759656922194 0.000000000000 + 0.000000000000 0.000000000000 151.339245647458 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.510571 -2.147246 1.190397 -1.553721 - - 2 2 0 0 -20.400541 -11.225802 -9.174740 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -2.510462 -2.147276 1.190325 -1.553511 + + 2 2 0 0 -20.400577 -11.225813 -9.174764 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.416075 -53.189057 -52.021021 78.794003 + 2 0 2 0 -26.416223 -53.190060 -52.021962 78.795799 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.557267 -162.024542 -148.379736 305.847011 - - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - + 2 0 0 2 -4.557479 -162.022194 -148.377562 305.842276 + Parallel integral file used 31 records with 0 large values - + General Information ------------------- SCF calculation type: DFT @@ -18919,7 +18074,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -18928,7 +18083,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -18943,7 +18098,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18958,7 +18113,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18967,12 +18122,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -18984,26 +18139,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782320 0.000000 0.000000 -0.000022 - 2 o 0.000000 -2.129243 -0.007096 0.000000 -0.000252 -0.000347 - 3 o 0.000000 2.129243 -0.007096 0.000000 0.000252 -0.000347 - 4 c 0.000000 0.000000 1.133556 0.000000 0.000000 0.000961 - 5 c 0.000000 0.000000 3.910165 0.000000 0.000000 -0.000825 - 6 h 0.000000 -1.768505 4.951505 0.000000 -0.000403 0.000290 - 7 h 0.000000 1.768505 4.951505 0.000000 0.000403 0.000290 - + 1 na 0.000000 0.000000 -3.782268 0.000000 0.000000 -0.000021 + 2 o 0.000000 -2.129270 -0.007114 0.000000 -0.000260 -0.000351 + 3 o 0.000000 2.129270 -0.007114 0.000000 0.000260 -0.000351 + 4 c 0.000000 0.000000 1.133552 0.000000 0.000000 0.000967 + 5 c 0.000000 0.000000 3.910157 0.000000 0.000000 -0.000823 + 6 h 0.000000 -1.768494 4.951503 0.000000 -0.000401 0.000289 + 7 h 0.000000 1.768494 4.951503 0.000000 0.000401 0.000289 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.83 | + | CPU | 0.01 | 0.55 | ---------------------------------------- - | WALL | 0.02 | 1.83 | + | WALL | 0.01 | 0.55 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -390.21386554 -2.3D-05 0.00049 0.00014 0.00355 0.00833 41.5 +@ 4 -390.21386850 -2.3D-05 0.00049 0.00014 0.00355 0.00828 15.1 ok @@ -19012,30 +18167,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29360 0.00002 - 2 Stretch 1 3 2.29360 0.00002 - 3 Stretch 1 4 2.60137 0.00012 - 4 Stretch 2 4 1.27824 0.00026 - 5 Stretch 3 4 1.27824 0.00026 - 6 Stretch 4 5 1.46932 -0.00025 + 1 Stretch 1 2 2.29358 0.00002 + 2 Stretch 1 3 2.29358 0.00002 + 3 Stretch 1 4 2.60134 0.00012 + 4 Stretch 2 4 1.27826 0.00027 + 5 Stretch 3 4 1.27826 0.00027 + 6 Stretch 4 5 1.46932 -0.00024 7 Stretch 5 6 1.08604 0.00049 8 Stretch 5 7 1.08604 0.00049 - 9 Bend 1 2 4 88.75512 -0.00002 - 10 Bend 1 3 4 88.75512 -0.00002 - 11 Bend 1 4 2 61.82169 -0.00007 - 12 Bend 1 4 3 61.82169 -0.00007 - 13 Bend 2 1 3 58.84638 0.00018 - 14 Bend 2 1 4 29.42319 0.00009 - 15 Bend 2 4 3 123.64338 -0.00014 - 16 Bend 2 4 5 118.17831 0.00007 - 17 Bend 3 1 4 29.42319 0.00009 - 18 Bend 3 4 5 118.17831 0.00007 - 19 Bend 4 5 6 120.49067 0.00002 - 20 Bend 4 5 7 120.49067 0.00002 - 21 Bend 6 5 7 119.01867 -0.00003 + 9 Bend 1 2 4 88.75432 -0.00002 + 10 Bend 1 3 4 88.75432 -0.00002 + 11 Bend 1 4 2 61.82173 -0.00007 + 12 Bend 1 4 3 61.82173 -0.00007 + 13 Bend 2 1 3 58.84791 0.00018 + 14 Bend 2 1 4 29.42395 0.00009 + 15 Bend 2 4 3 123.64345 -0.00014 + 16 Bend 2 4 5 118.17827 0.00007 + 17 Bend 3 1 4 29.42395 0.00009 + 18 Bend 3 4 5 118.17827 0.00007 + 19 Bend 4 5 6 120.49093 0.00002 + 20 Bend 4 5 7 120.49093 0.00002 + 21 Bend 6 5 7 119.01814 -0.00003 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -19047,22 +18202,22 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -19077,18 +18232,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -19098,17 +18253,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78224158 1.755 - 2 0.00000000 -2.12904396 -0.00652716 1.720 - 3 0.00000000 2.12904396 -0.00652716 1.720 - 4 0.00000000 0.00000000 1.13319385 2.000 - 5 0.00000000 0.00000000 3.91087689 2.000 - 6 0.00000000 -1.76790125 4.95072233 1.300 - 7 0.00000000 1.76790125 4.95072233 1.300 + 1 0.00000000 0.00000000 -3.78220999 1.755 + 2 0.00000000 -2.12906251 -0.00653820 1.720 + 3 0.00000000 2.12906251 -0.00653820 1.720 + 4 0.00000000 0.00000000 1.13319016 2.000 + 5 0.00000000 0.00000000 3.91087188 2.000 + 6 0.00000000 -1.76789798 4.95072192 1.300 + 7 0.00000000 1.76789798 4.95072192 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -19121,8 +18276,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.420 angstrom**2 - molecular volume = 64.367 angstrom**3 + molecular surface = 108.419 angstrom**2 + molecular volume = 86.646 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -19143,7 +18298,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19161,7 +18316,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -19170,7 +18325,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -19185,7 +18340,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19200,7 +18355,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19214,16 +18369,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -19231,17 +18386,17 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 a1 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 @@ -19249,1663 +18404,1581 @@ rate(mb/s): 0.00e+00 0.00e+00 21 b1 22 a1 23 b1 24 b2 25 a1 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - - Time after variat. SCF: 41.6 - Time prior to 1st pass: 41.6 + + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 + Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 120111 + Max. records in memory = 15 Max. records in file = 590458 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 7 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./cosmo_h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 640547 + Max. records in memory = 12 Max. recs in file = 3148859 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1648535253 -5.59D+02 1.81D-03 2.75D-03 42.2 + d= 0,ls=0.0,diis 1 -390.1648572014 -5.59D+02 1.81D-03 2.75D-03 15.3 1.81D-03 2.68D-03 - d= 0,ls=0.0,diis 2 -390.1677454781 -2.89D-03 4.63D-04 1.26D-03 42.4 + d= 0,ls=0.0,diis 2 -390.1677491126 -2.89D-03 4.63D-04 1.26D-03 15.4 4.48D-04 1.20D-03 - d= 0,ls=0.0,diis 3 -390.1681798226 -4.34D-04 1.46D-04 2.74D-04 42.6 + d= 0,ls=0.0,diis 3 -390.1681834127 -4.34D-04 1.46D-04 2.74D-04 15.5 1.42D-04 2.69D-04 - d= 0,ls=0.0,diis 4 -390.1682660328 -8.62D-05 4.95D-05 5.32D-05 42.8 + d= 0,ls=0.0,diis 4 -390.1682696247 -8.62D-05 4.95D-05 5.32D-05 15.6 4.88D-05 5.27D-05 - d= 0,ls=0.0,diis 5 -390.1682859181 -1.99D-05 1.36D-05 1.91D-06 43.0 + d= 0,ls=0.0,diis 5 -390.1682895104 -1.99D-05 1.36D-05 1.91D-06 15.6 1.23D-05 1.63D-06 - d= 0,ls=0.0,diis 6 -390.1682868399 -9.22D-07 2.04D-06 1.40D-08 43.2 + d= 0,ls=0.0,diis 6 -390.1682904321 -9.22D-07 2.04D-06 1.40D-08 15.7 2.20D-06 1.61D-08 - Alternative 1 - -atmefc- energy = 0.353989551397 - -elcefc- energy = -0.437775932973 - -efcefc- energy = 0.041893190788 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.041893190788 - -allefc- energy = -0.083786381576 -0.083786381576 - -ecos - energy = 0.395882742185 - Alternative 2 - -atmefc- energy = 0.353989551397 - -elcefc- energy = -0.437775932973 - -allefc- energy = -0.083786381576 - -solnrg- energy = -0.041893190788 - -ecos - energy = 0.395882742185 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.97 11971524 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 25.08 25078726 + Stack Space remaining (MW): 26.21 26213516 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2101800435 -4.19D-02 1.59D-03 2.50D-03 43.4 + d= 0,ls=0.0,diis 1 -390.2101830710 -4.19D-02 1.59D-03 2.50D-03 15.8 1.60D-03 2.46D-03 - Alternative 1 - -atmefc- energy = 0.376755194960 - -elcefc- energy = -0.475061129843 - -efcefc- energy = 0.049152967442 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049152967442 - -allefc- energy = -0.098305934883 -0.098305934883 - -ecos - energy = 0.425908162401 - Alternative 2 - -atmefc- energy = 0.376755194960 - -elcefc- energy = -0.475061129843 - -allefc- energy = -0.098305934883 - -solnrg- energy = -0.049152967442 - -ecos - energy = 0.425908162401 - d= 0,ls=0.0,diis 2 -390.2134965327 -3.32D-03 3.78D-04 8.96D-04 43.7 + d= 0,ls=0.0,diis 2 -390.2134995018 -3.32D-03 3.78D-04 8.96D-04 15.9 3.60D-04 8.65D-04 - Alternative 1 - -atmefc- energy = 0.365398896155 - -elcefc- energy = -0.462587144750 - -efcefc- energy = 0.048594124297 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048594124297 - -allefc- energy = -0.097188248595 -0.097188248595 - -ecos - energy = 0.413993020453 - Alternative 2 - -atmefc- energy = 0.365398896155 - -elcefc- energy = -0.462587144750 - -allefc- energy = -0.097188248595 - -solnrg- energy = -0.048594124297 - -ecos - energy = 0.413993020453 - d= 0,ls=0.0,diis 3 -390.2137300809 -2.34D-04 1.46D-04 3.56D-04 43.9 + d= 0,ls=0.0,diis 3 -390.2137330458 -2.34D-04 1.46D-04 3.56D-04 16.0 1.42D-04 3.50D-04 - Alternative 1 - -atmefc- energy = 0.367573729509 - -elcefc- energy = -0.465423755997 - -efcefc- energy = 0.048925013244 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.048925013244 - -allefc- energy = -0.097850026487 -0.097850026487 - -ecos - energy = 0.416498742753 - Alternative 2 - -atmefc- energy = 0.367573729509 - -elcefc- energy = -0.465423755997 - -allefc- energy = -0.097850026487 - -solnrg- energy = -0.048925013244 - -ecos - energy = 0.416498742753 - d= 0,ls=0.0,diis 4 -390.2138496826 -1.20D-04 4.58D-05 4.12D-05 44.2 + d= 0,ls=0.0,diis 4 -390.2138526524 -1.20D-04 4.58D-05 4.12D-05 16.1 4.53D-05 4.05D-05 - Alternative 1 - -atmefc- energy = 0.368050133789 - -elcefc- energy = -0.466042876920 - -efcefc- energy = 0.048996371565 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.048996371565 - -allefc- energy = -0.097992743130 -0.097992743130 - -ecos - energy = 0.417046505355 - Alternative 2 - -atmefc- energy = 0.368050133789 - -elcefc- energy = -0.466042876920 - -allefc- energy = -0.097992743130 - -solnrg- energy = -0.048996371565 - -ecos - energy = 0.417046505355 - d= 0,ls=0.0,diis 5 -390.2138663564 -1.67D-05 1.02D-05 1.12D-06 44.4 + d= 0,ls=0.0,diis 5 -390.2138693270 -1.67D-05 1.02D-05 1.12D-06 16.2 8.97D-06 9.41D-07 - Alternative 1 - -atmefc- energy = 0.367602825084 - -elcefc- energy = -0.465618805106 - -efcefc- energy = 0.049007990011 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.049007990011 - -allefc- energy = -0.098015980022 -0.098015980022 - -ecos - energy = 0.416610815095 - Alternative 2 - -atmefc- energy = 0.367602825084 - -elcefc- energy = -0.465618805106 - -allefc- energy = -0.098015980022 - -solnrg- energy = -0.049007990011 - -ecos - energy = 0.416610815095 - d= 0,ls=0.0,diis 6 -390.2138668824 -5.26D-07 1.48D-06 1.86D-08 44.7 + d= 0,ls=0.0,diis 6 -390.2138698530 -5.26D-07 1.48D-06 1.86D-08 16.3 1.66D-06 1.98D-08 - Total DFT energy = -390.213866882431 - One electron energy = -877.718303157959 - Coulomb energy = 361.328276641196 - Exchange-Corr. energy = -43.336790524040 - Nuclear repulsion energy = 169.096339343276 + Total DFT energy = -390.213869853021 + One electron energy = -877.718046742902 + Coulomb energy = 361.328140746339 + Exchange-Corr. energy = -43.336780175911 + Nuclear repulsion energy = 169.096213908807 - COSMO energy = 0.416610815095 + COSMO energy = 0.416602410645 - Numeric. integr. density = 40.999998546082 + Numeric. integr. density = 41.000002819042 - Total iterative time = 3.1s + Total iterative time = 1.2s COSMO solvation results ----------------------- - gas phase energy = -390.168286839881 - sol phase energy = -390.213866882431 - (electrostatic) solvation energy = 0.045580042550 ( 28.60 kcal/mol) - + gas phase energy = -390.168290432104 + sol phase energy = -390.213869853021 + (electrostatic) solvation energy = 0.045579420917 ( 28.60 kcal/mol) + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 a2 1.0 1.0 b1 3.0 2.0 b2 6.0 6.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.5D-23, -1.6D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.4D-23, 2.3D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909418D+01 Symmetry=b2 - MO Center= 1.1D-17, -1.8D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.5D-17, 5.3D-11, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703708 2 O s 33 -0.703708 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909411D+01 Symmetry=a1 - MO Center= 9.2D-29, 1.8D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.7D-21, -5.3D-11, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703672 2 O s 33 0.703672 3 O s - + Vector 4 Occ=1.000000D+00 E=-1.027561D+01 Symmetry=a1 - MO Center= 1.2D-20, -1.8D-17, 6.0D-01, r^2= 2.8D-02 + MO Center= 4.7D-20, -2.5D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995137 4 C s 48 0.036594 4 C s - - Vector 5 Occ=1.000000D+00 E=-1.019453D+01 Symmetry=a1 - MO Center= 8.8D-21, 2.9D-18, 2.1D+00, r^2= 2.8D-02 + + Vector 5 Occ=1.000000D+00 E=-1.019454D+01 Symmetry=a1 + MO Center= 3.1D-21, -2.5D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994986 5 C s 62 0.035517 5 C s - + Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 - MO Center= -1.3D-18, -4.7D-19, -2.0D+00, r^2= 2.1D-01 + MO Center= 4.0D-19, -4.0D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - + Vector 7 Occ=1.000000D+00 E=-1.115143D+00 Symmetry=b1 - MO Center= 2.9D-14, -4.8D-18, -2.0D+00, r^2= 2.4D-01 + MO Center= -4.4D-15, 1.0D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996058 1 Na px - + Vector 8 Occ=1.000000D+00 E=-1.115118D+00 Symmetry=a1 - MO Center= -2.9D-14, 1.7D-16, -2.0D+00, r^2= 3.3D-01 + MO Center= 4.3D-15, 9.5D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983888 1 Na pz 24 0.040822 2 O s - 38 0.040822 3 O s 20 0.035921 2 O s + 5 0.983887 1 Na pz 24 0.040823 2 O s + 38 0.040823 3 O s 20 0.035921 2 O s 34 0.035921 3 O s 48 0.028661 4 C s - - Vector 9 Occ=1.000000D+00 E=-1.114197D+00 Symmetry=b2 - MO Center= 2.8D-18, -2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 9 Occ=1.000000D+00 E=-1.114196D+00 Symmetry=b2 + MO Center= 4.6D-17, -5.0D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995054 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023959D+00 Symmetry=a1 - MO Center= -2.2D-16, 7.4D-15, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.023955D+00 Symmetry=a1 + MO Center= 2.5D-17, 2.3D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280461 2 O s 34 0.280461 3 O s - 24 0.273525 2 O s 38 0.273525 3 O s - 48 0.255971 4 C s 5 -0.152534 1 Na pz - 47 -0.133370 4 C s 19 -0.129645 2 O s - 33 -0.129645 3 O s 22 0.098716 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.331199D-01 Symmetry=b2 - MO Center= -1.1D-31, -7.6D-15, 1.5D-01, r^2= 1.4D+00 + 20 0.280462 2 O s 34 0.280462 3 O s + 24 0.273527 2 O s 38 0.273527 3 O s + 48 0.255969 4 C s 5 -0.152536 1 Na pz + 47 -0.133369 4 C s 19 -0.129645 2 O s + 33 -0.129645 3 O s 22 0.098715 2 O py + + Vector 11 Occ=1.000000D+00 E=-9.331179D-01 Symmetry=b2 + MO Center= -9.8D-16, -2.0D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337029 2 O s 38 -0.337029 3 O s - 20 0.331727 2 O s 34 -0.331727 3 O s - 50 -0.255883 4 C py 19 -0.151896 2 O s + 24 0.337032 2 O s 38 -0.337032 3 O s + 20 0.331728 2 O s 34 -0.331728 3 O s + 50 -0.255878 4 C py 19 -0.151896 2 O s 33 0.151896 3 O s 22 0.076150 2 O py - 36 0.076150 3 O py 23 0.050837 2 O pz - - Vector 12 Occ=1.000000D+00 E=-7.152330D-01 Symmetry=a1 - MO Center= -3.1D-16, 2.4D-15, 1.7D+00, r^2= 1.3D+00 + 36 0.076150 3 O py 23 0.050836 2 O pz + + Vector 12 Occ=1.000000D+00 E=-7.152343D-01 Symmetry=a1 + MO Center= -4.2D-16, 1.7D-15, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376966 5 C s 66 0.374199 5 C s - 51 0.212523 4 C pz 61 -0.191820 5 C s - 48 0.121391 4 C s 75 0.120675 6 H s - 77 0.120675 7 H s 24 -0.114268 2 O s - 38 -0.114268 3 O s 20 -0.096241 2 O s - - Vector 13 Occ=1.000000D+00 E=-5.110786D-01 Symmetry=a1 - MO Center= -7.7D-17, 4.8D-15, 1.2D+00, r^2= 2.7D+00 + 62 0.376966 5 C s 66 0.374198 5 C s + 51 0.212522 4 C pz 61 -0.191819 5 C s + 48 0.121393 4 C s 75 0.120674 6 H s + 77 0.120674 7 H s 24 -0.114270 2 O s + 38 -0.114270 3 O s 20 -0.096243 2 O s + + Vector 13 Occ=1.000000D+00 E=-5.110805D-01 Symmetry=a1 + MO Center= -8.2D-17, 1.2D-17, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.311954 5 C pz 48 -0.270343 4 C s - 52 -0.238174 4 C s 24 0.219851 2 O s - 38 0.219851 3 O s 20 0.143388 2 O s - 34 0.143388 3 O s 66 0.134776 5 C s - 22 -0.133722 2 O py 36 0.133722 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.447839D-01 Symmetry=b2 - MO Center= -7.6D-17, -6.8D-14, 1.5D+00, r^2= 2.7D+00 + 65 0.311954 5 C pz 48 -0.270345 4 C s + 52 -0.238178 4 C s 24 0.219852 2 O s + 38 0.219852 3 O s 20 0.143388 2 O s + 34 0.143388 3 O s 66 0.134777 5 C s + 22 -0.133723 2 O py 36 0.133723 3 O py + + Vector 14 Occ=1.000000D+00 E=-4.447843D-01 Symmetry=b2 + MO Center= -5.3D-16, -4.7D-15, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.378227 5 C py 50 0.212542 4 C py + 64 0.378229 5 C py 50 0.212542 4 C py 75 -0.183074 6 H s 77 0.183074 7 H s - 68 0.173595 5 C py 23 -0.163304 2 O pz - 37 0.163304 3 O pz 24 0.160973 2 O s - 38 -0.160973 3 O s 22 -0.120200 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.346439D-01 Symmetry=a1 - MO Center= -3.8D-16, 7.3D-14, 5.3D-01, r^2= 2.4D+00 + 68 0.173596 5 C py 23 -0.163302 2 O pz + 37 0.163302 3 O pz 24 0.160971 2 O s + 38 -0.160971 3 O s 22 -0.120199 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.346435D-01 Symmetry=a1 + MO Center= 7.3D-17, 4.4D-15, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.342384 4 C pz 22 -0.303922 2 O py - 36 0.303922 3 O py 65 -0.235286 5 C pz - 24 0.204674 2 O s 38 0.204674 3 O s - 26 -0.177102 2 O py 40 0.177102 3 O py - 69 -0.128608 5 C pz 20 0.112758 2 O s - - Vector 16 Occ=1.000000D+00 E=-4.055775D-01 Symmetry=b1 - MO Center= 5.1D-16, 4.4D-15, 4.2D-01, r^2= 1.7D+00 + 51 0.342387 4 C pz 22 -0.303921 2 O py + 36 0.303921 3 O py 65 -0.235290 5 C pz + 24 0.204672 2 O s 38 0.204672 3 O s + 26 -0.177101 2 O py 40 0.177101 3 O py + 69 -0.128609 5 C pz 20 0.112757 2 O s + + Vector 16 Occ=1.000000D+00 E=-4.055755D-01 Symmetry=b1 + MO Center= 1.7D-16, -6.0D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365515 4 C px 21 0.303223 2 O px - 35 0.303223 3 O px 25 0.187389 2 O px - 39 0.187389 3 O px 53 0.188058 4 C px - 63 0.172926 5 C px 67 0.105276 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.879663D-01 Symmetry=b2 - MO Center= -2.7D-16, -1.1D-14, 8.0D-01, r^2= 3.1D+00 + 49 0.365514 4 C px 21 0.303222 2 O px + 35 0.303222 3 O px 25 0.187389 2 O px + 39 0.187389 3 O px 53 0.188059 4 C px + 63 0.172930 5 C px 67 0.105278 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.879659D-01 Symmetry=b2 + MO Center= 5.1D-16, -1.8D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.299501 4 C py 64 -0.267053 5 C py - 22 -0.255486 2 O py 36 -0.255486 3 O py + 50 0.299501 4 C py 64 -0.267052 5 C py + 22 -0.255487 2 O py 36 -0.255487 3 O py 23 -0.194276 2 O pz 37 0.194276 3 O pz - 26 -0.153720 2 O py 40 -0.153720 3 O py + 26 -0.153721 2 O py 40 -0.153721 3 O py 75 0.154239 6 H s 77 -0.154239 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.650188D-01 Symmetry=a1 - MO Center= -2.5D-17, 1.8D-14, 2.2D-01, r^2= 2.3D+00 + + Vector 18 Occ=1.000000D+00 E=-2.650195D-01 Symmetry=a1 + MO Center= -1.1D-16, 2.0D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403501 2 O pz 37 0.403501 3 O pz - 27 0.281415 2 O pz 41 0.281415 3 O pz - 65 0.239638 5 C pz 66 -0.232676 5 C s - 6 -0.182335 1 Na s 51 -0.128573 4 C pz - 69 0.110399 5 C pz 76 0.100873 6 H s - - Vector 19 Occ=1.000000D+00 E=-2.623795D-01 Symmetry=a2 - MO Center= 7.9D-17, 3.7D-15, 8.2D-03, r^2= 1.8D+00 + 23 0.403503 2 O pz 37 0.403503 3 O pz + 27 0.281417 2 O pz 41 0.281417 3 O pz + 65 0.239634 5 C pz 66 -0.232673 5 C s + 6 -0.182336 1 Na s 51 -0.128571 4 C pz + 69 0.110395 5 C pz 76 0.100872 6 H s + + Vector 19 Occ=1.000000D+00 E=-2.623800D-01 Symmetry=a2 + MO Center= -3.3D-15, 2.7D-14, 8.2D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456674 2 O px 35 -0.456674 3 O px + 21 0.456673 2 O px 35 -0.456673 3 O px 25 0.356784 2 O px 39 -0.356784 3 O px - 56 -0.040947 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.415292D-01 Symmetry=b2 - MO Center= 1.7D-16, -2.0D-14, 9.0D-02, r^2= 2.1D+00 + 56 -0.040946 4 C d -2 + + Vector 20 Occ=1.000000D+00 E=-2.415305D-01 Symmetry=b2 + MO Center= 4.0D-15, -2.3D-14, 9.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.336490 2 O pz 37 0.336490 3 O pz - 22 0.320875 2 O py 36 0.320875 3 O py - 26 0.258905 2 O py 40 0.258905 3 O py + 22 0.320874 2 O py 36 0.320874 3 O py + 26 0.258904 2 O py 40 0.258904 3 O py 27 -0.228355 2 O pz 41 0.228355 3 O pz - 54 0.148999 4 C py 64 -0.074331 5 C py - - Vector 21 Occ=1.000000D+00 E=-2.313013D-01 Symmetry=b1 - MO Center= 1.4D-16, -9.6D-15, 1.7D+00, r^2= 1.9D+00 + 54 0.148997 4 C py 64 -0.074331 5 C py + + Vector 21 Occ=1.000000D+00 E=-2.313021D-01 Symmetry=b1 + MO Center= 2.5D-17, -2.8D-14, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.550090 5 C px 67 0.470456 5 C px - 21 -0.207692 2 O px 35 -0.207692 3 O px - 25 -0.155464 2 O px 39 -0.155464 3 O px - 7 -0.043862 1 Na px 59 -0.031684 4 C d 1 - 49 0.030267 4 C px - - Vector 22 Occ=0.000000D+00 E=-4.137594D-03 Symmetry=a1 - MO Center= 1.8D-16, -9.7D-16, -2.3D+00, r^2= 9.0D+00 + 63 0.550088 5 C px 67 0.470453 5 C px + 21 -0.207695 2 O px 35 -0.207695 3 O px + 25 -0.155467 2 O px 39 -0.155467 3 O px + 7 -0.043863 1 Na px 59 -0.031684 4 C d 1 + 49 0.030269 4 C px + + Vector 22 Occ=0.000000D+00 E=-4.137542D-03 Symmetry=a1 + MO Center= 6.7D-15, -5.9D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141333 1 Na s 2 -0.199679 1 Na s - 66 -0.189362 5 C s 24 -0.130559 2 O s - 38 -0.130559 3 O s 9 -0.111018 1 Na pz - 6 -0.092451 1 Na s 23 0.067562 2 O pz - 37 0.067562 3 O pz 20 -0.059449 2 O s - - Vector 23 Occ=0.000000D+00 E= 2.857916D-02 Symmetry=b1 - MO Center= 7.1D-15, 6.5D-16, -2.0D+00, r^2= 1.4D+01 + 10 1.141338 1 Na s 2 -0.199679 1 Na s + 66 -0.189363 5 C s 24 -0.130562 2 O s + 38 -0.130562 3 O s 9 -0.111019 1 Na pz + 6 -0.092456 1 Na s 23 0.067561 2 O pz + 37 0.067561 3 O pz 20 -0.059450 2 O s + + Vector 23 Occ=0.000000D+00 E= 2.857914D-02 Symmetry=b1 + MO Center= 3.7D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022675 1 Na px 49 -0.150117 4 C px - 53 -0.149511 4 C px 3 -0.058926 1 Na px - 67 0.051850 5 C px 7 -0.030102 1 Na px - - Vector 24 Occ=0.000000D+00 E= 2.916860D-02 Symmetry=b2 - MO Center= -3.5D-16, -5.8D-15, -2.1D+00, r^2= 1.5D+01 + 11 1.022673 1 Na px 49 -0.150125 4 C px + 53 -0.149519 4 C px 3 -0.058926 1 Na px + 67 0.051854 5 C px 7 -0.030101 1 Na px + + Vector 24 Occ=0.000000D+00 E= 2.916862D-02 Symmetry=b2 + MO Center= 3.8D-16, 2.0D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086426 1 Na py 24 0.112670 2 O s - 38 -0.112670 3 O s 8 -0.090098 1 Na py - 50 0.052804 4 C py 26 -0.050043 2 O py - 40 -0.050043 3 O py 4 -0.049083 1 Na py + 12 1.086428 1 Na py 24 0.112672 2 O s + 38 -0.112672 3 O s 8 -0.090100 1 Na py + 50 0.052805 4 C py 26 -0.050043 2 O py + 40 -0.050043 3 O py 4 -0.049082 1 Na py 20 0.047935 2 O s 34 -0.047935 3 O s - - Vector 25 Occ=0.000000D+00 E= 3.527297D-02 Symmetry=a1 - MO Center= -4.9D-15, 2.8D-15, -1.7D+00, r^2= 1.6D+01 + + Vector 25 Occ=0.000000D+00 E= 3.527278D-02 Symmetry=a1 + MO Center= -5.0D-15, -1.5D-14, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.224489 1 Na pz 10 0.453736 1 Na s - 6 -0.355671 1 Na s 66 -0.249718 5 C s - 9 -0.230881 1 Na pz 24 -0.178396 2 O s - 38 -0.178396 3 O s 55 -0.111782 4 C pz - 52 -0.097585 4 C s 76 0.093974 6 H s - - Vector 26 Occ=0.000000D+00 E= 8.305377D-02 Symmetry=b1 - MO Center= -2.0D-16, -8.5D-17, 5.3D-01, r^2= 2.6D+00 + 13 1.224489 1 Na pz 10 0.453735 1 Na s + 6 -0.355673 1 Na s 66 -0.249716 5 C s + 9 -0.230882 1 Na pz 24 -0.178397 2 O s + 38 -0.178397 3 O s 55 -0.111788 4 C pz + 52 -0.097578 4 C s 76 0.093973 6 H s + + Vector 26 Occ=0.000000D+00 E= 8.304890D-02 Symmetry=b1 + MO Center= -1.3D-15, 1.2D-15, 5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635321 4 C px 49 0.575995 4 C px - 67 -0.354804 5 C px 25 -0.342364 2 O px - 39 -0.342364 3 O px 21 -0.298818 2 O px - 35 -0.298818 3 O px 11 0.247742 1 Na px - 63 -0.229749 5 C px 7 -0.152182 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.324761D-01 Symmetry=a1 - MO Center= -2.4D-16, 4.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.635312 4 C px 49 0.575993 4 C px + 67 -0.354805 5 C px 25 -0.342358 2 O px + 39 -0.342358 3 O px 21 -0.298818 2 O px + 35 -0.298818 3 O px 11 0.247748 1 Na px + 63 -0.229751 5 C px 7 -0.152171 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.324765D-01 Symmetry=a1 + MO Center= -4.4D-15, 3.4D-13, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.981206 1 Na s 10 -1.705752 1 Na s - 9 -0.421195 1 Na pz 13 0.369238 1 Na pz - 66 0.131620 5 C s 76 -0.094820 6 H s - 78 -0.094820 7 H s 5 0.075282 1 Na pz + 6 1.981200 1 Na s 10 -1.705746 1 Na s + 9 -0.421208 1 Na pz 13 0.369244 1 Na pz + 66 0.131626 5 C s 76 -0.094820 6 H s + 78 -0.094820 7 H s 5 0.075285 1 Na pz 23 0.074880 2 O pz 37 0.074880 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.502473D-01 Symmetry=a1 - MO Center= -2.1D-17, 1.4D-17, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.502471D-01 Symmetry=a1 + MO Center= -7.9D-16, -1.3D-13, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.824416 5 C s 76 -1.408023 6 H s - 78 -1.408023 7 H s 69 0.689962 5 C pz - 10 0.380528 1 Na s 13 0.252450 1 Na pz - 65 0.245456 5 C pz 6 -0.231615 1 Na s - 62 0.175313 5 C s 61 -0.121224 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.680522D-01 Symmetry=b2 - MO Center= -4.8D-17, 3.5D-15, 9.2D-01, r^2= 9.6D+00 + 66 1.824422 5 C s 76 -1.408024 6 H s + 78 -1.408024 7 H s 69 0.689959 5 C pz + 10 0.380527 1 Na s 13 0.252450 1 Na pz + 65 0.245454 5 C pz 6 -0.231611 1 Na s + 62 0.175314 5 C s 61 -0.121224 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.680515D-01 Symmetry=b2 + MO Center= -5.1D-17, 8.4D-15, 9.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.265980 6 H s 78 -1.265980 7 H s - 68 1.152308 5 C py 8 0.857321 1 Na py - 12 -0.488246 1 Na py 64 0.331594 5 C py - 54 -0.151954 4 C py 4 -0.135270 1 Na py - 50 0.105700 4 C py 24 0.066661 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.771569D-01 Symmetry=b1 - MO Center= -2.2D-15, -5.7D-18, -2.0D+00, r^2= 7.8D+00 + 76 1.265997 6 H s 78 -1.265997 7 H s + 68 1.152319 5 C py 8 0.857293 1 Na py + 12 -0.488230 1 Na py 64 0.331599 5 C py + 54 -0.151945 4 C py 4 -0.135266 1 Na py + 50 0.105707 4 C py 24 0.066668 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.771570D-01 Symmetry=b1 + MO Center= 1.7D-15, 4.5D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380550 1 Na px 11 -0.862099 1 Na px - 3 -0.222568 1 Na px 25 -0.092642 2 O px - 39 -0.092642 3 O px 21 -0.089655 2 O px - 35 -0.089655 3 O px 53 0.060295 4 C px - 63 0.040621 5 C px 49 0.027924 4 C px - - Vector 31 Occ=0.000000D+00 E= 1.994601D-01 Symmetry=b2 - MO Center= -4.3D-16, 3.1D-15, -4.7D-01, r^2= 1.1D+01 + 7 1.380552 1 Na px 11 -0.862100 1 Na px + 3 -0.222568 1 Na px 25 -0.092640 2 O px + 39 -0.092640 3 O px 21 -0.089653 2 O px + 35 -0.089653 3 O px 53 0.060285 4 C px + 63 0.040623 5 C px 49 0.027918 4 C px + + Vector 31 Occ=0.000000D+00 E= 1.994604D-01 Symmetry=b2 + MO Center= -6.5D-16, 1.3D-13, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.160675 1 Na py 76 -1.034728 6 H s - 78 1.034728 7 H s 68 -0.916977 5 C py - 12 -0.696762 1 Na py 64 -0.275508 5 C py - 4 -0.175573 1 Na py 54 0.171550 4 C py - 24 0.163284 2 O s 38 -0.163284 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.324357D-01 Symmetry=a1 - MO Center= -2.8D-16, -1.1D-14, -1.0D+00, r^2= 8.1D+00 + 8 1.160699 1 Na py 76 -1.034692 6 H s + 78 1.034692 7 H s 68 -0.916941 5 C py + 12 -0.696773 1 Na py 64 -0.275500 5 C py + 4 -0.175576 1 Na py 54 0.171538 4 C py + 24 0.163283 2 O s 38 -0.163283 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.324360D-01 Symmetry=a1 + MO Center= -2.4D-16, -3.6D-13, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.482047 1 Na pz 52 1.276091 4 C s - 66 -1.195064 5 C s 69 0.895641 5 C pz - 6 0.882825 1 Na s 55 0.854658 4 C pz - 13 -0.732105 1 Na pz 10 -0.501499 1 Na s - 24 -0.332320 2 O s 38 -0.332320 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.799994D-01 Symmetry=a1 - MO Center= -2.2D-16, 7.7D-16, 9.5D-01, r^2= 5.3D+00 + 9 1.482031 1 Na pz 52 1.276188 4 C s + 66 -1.195109 5 C s 69 0.895696 5 C pz + 6 0.882842 1 Na s 55 0.854689 4 C pz + 13 -0.732099 1 Na pz 10 -0.501514 1 Na s + 24 -0.332340 2 O s 38 -0.332340 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.799975D-01 Symmetry=a1 + MO Center= -1.2D-15, 1.9D-14, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.909880 4 C s 69 1.924805 5 C pz - 66 -1.521361 5 C s 55 1.146270 4 C pz - 9 -0.657837 1 Na pz 6 -0.385217 1 Na s - 76 -0.363524 6 H s 78 -0.363524 7 H s - 27 -0.355360 2 O pz 41 -0.355360 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.714405D-01 Symmetry=a1 - MO Center= -2.9D-16, -8.7D-14, -4.9D-02, r^2= 3.7D+00 + 52 2.909836 4 C s 69 1.924742 5 C pz + 66 -1.521272 5 C s 55 1.146186 4 C pz + 9 -0.657897 1 Na pz 6 -0.385258 1 Na s + 76 -0.363534 6 H s 78 -0.363534 7 H s + 27 -0.355358 2 O pz 41 -0.355358 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.714338D-01 Symmetry=a1 + MO Center= 4.3D-17, 5.3D-15, -4.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.938032 4 C pz 52 -1.430152 4 C s - 24 1.035119 2 O s 38 1.035119 3 O s - 66 -1.028714 5 C s 69 0.995976 5 C pz - 26 0.764783 2 O py 40 -0.764783 3 O py - 51 0.416426 4 C pz 10 0.302906 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.828925D-01 Symmetry=b2 - MO Center= -2.7D-16, 1.0D-13, 6.0D-01, r^2= 4.7D+00 + 55 1.938055 4 C pz 52 -1.429954 4 C s + 24 1.035064 2 O s 38 1.035064 3 O s + 66 -1.028778 5 C s 69 0.996072 5 C pz + 26 0.764770 2 O py 40 -0.764770 3 O py + 51 0.416465 4 C pz 10 0.302903 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.828900D-01 Symmetry=b2 + MO Center= 1.8D-16, -5.3D-15, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.585496 4 C py 24 1.554819 2 O s - 38 -1.554819 3 O s 68 -0.987720 5 C py - 76 -0.773153 6 H s 78 0.773153 7 H s - 26 0.496012 2 O py 40 0.496012 3 O py - 27 0.465626 2 O pz 41 -0.465626 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.133081D-01 Symmetry=a2 - MO Center= 8.7D-16, 1.2D-15, -2.0D+00, r^2= 2.8D+00 + 54 2.585457 4 C py 24 1.554786 2 O s + 38 -1.554786 3 O s 68 -0.987726 5 C py + 76 -0.773170 6 H s 78 0.773170 7 H s + 26 0.496016 2 O py 40 0.496016 3 O py + 27 0.465623 2 O pz 41 -0.465623 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.133084D-01 Symmetry=a2 + MO Center= 3.9D-16, 9.1D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996762 1 Na d -2 21 0.094476 2 O px - 35 -0.094476 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.168113D-01 Symmetry=b1 - MO Center= 5.7D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.996763 1 Na d -2 21 0.094478 2 O px + 35 -0.094478 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.168122D-01 Symmetry=b1 + MO Center= 2.1D-16, 2.8D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961746 1 Na d 1 53 -0.249433 4 C px - 49 0.219812 4 C px 21 0.137641 2 O px - 35 0.137641 3 O px 25 0.095733 2 O px - 39 0.095733 3 O px 67 0.074132 5 C px - 63 -0.035214 5 C px 31 -0.029238 2 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.200760D-01 Symmetry=a1 - MO Center= -4.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + 17 0.961749 1 Na d 1 53 -0.249425 4 C px + 49 0.219814 4 C px 21 0.137641 2 O px + 35 0.137641 3 O px 25 0.095735 2 O px + 39 0.095735 3 O px 67 0.074130 5 C px + 63 -0.035215 5 C px 31 -0.029237 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.200755D-01 Symmetry=a1 + MO Center= 5.8D-16, -3.0D-14, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922800 1 Na d 2 55 0.728475 4 C pz - 69 0.679505 5 C pz 66 -0.535075 5 C s - 24 0.326961 2 O s 38 0.326961 3 O s - 51 0.254171 4 C pz 26 0.245976 2 O py - 40 -0.245976 3 O py 16 0.241671 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.370377D-01 Symmetry=b2 - MO Center= -5.6D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.922809 1 Na d 2 55 0.728366 4 C pz + 69 0.679471 5 C pz 66 -0.535035 5 C s + 24 0.326880 2 O s 38 0.326880 3 O s + 51 0.254152 4 C pz 26 0.245920 2 O py + 40 -0.245920 3 O py 16 0.241692 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.370405D-01 Symmetry=b2 + MO Center= -4.3D-17, -1.1D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155411 1 Na d -1 54 -1.024837 4 C py - 8 0.406380 1 Na py 27 -0.405184 2 O pz - 41 0.405184 3 O pz 24 -0.272457 2 O s - 38 0.272457 3 O s 23 -0.246387 2 O pz - 37 0.246387 3 O pz 76 0.229034 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.384859D-01 Symmetry=b1 - MO Center= 1.1D-16, 3.3D-17, 1.9D+00, r^2= 2.5D+00 + 15 1.155426 1 Na d -1 54 -1.024727 4 C py + 8 0.406402 1 Na py 27 -0.405180 2 O pz + 41 0.405180 3 O pz 24 -0.272385 2 O s + 38 0.272385 3 O s 23 -0.246389 2 O pz + 37 0.246389 3 O pz 76 0.229028 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.384855D-01 Symmetry=b1 + MO Center= -3.2D-16, 2.0D-17, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.015010 5 C px 63 0.981171 5 C px - 49 0.362902 4 C px 53 -0.244722 4 C px - 11 0.148279 1 Na px 17 -0.089757 1 Na d 1 + 67 -1.015013 5 C px 63 0.981172 5 C px + 49 0.362900 4 C px 53 -0.244717 4 C px + 11 0.148280 1 Na px 17 -0.089756 1 Na d 1 7 -0.062330 1 Na px 21 0.048544 2 O px 35 0.048544 3 O px 73 0.027865 5 C d 1 - - Vector 41 Occ=0.000000D+00 E= 5.611752D-01 Symmetry=a1 - MO Center= -9.7D-17, 3.1D-14, -1.0D+00, r^2= 4.7D+00 + + Vector 41 Occ=0.000000D+00 E= 5.611770D-01 Symmetry=a1 + MO Center= -5.9D-16, 3.1D-14, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.087081 1 Na d 0 9 0.949938 1 Na pz - 69 0.825981 5 C pz 6 0.720881 1 Na s - 55 0.572948 4 C pz 48 -0.407256 4 C s - 18 -0.361258 1 Na d 2 52 0.303419 4 C s - 66 -0.293567 5 C s 27 0.289619 2 O pz - - Vector 42 Occ=0.000000D+00 E= 5.841135D-01 Symmetry=a1 - MO Center= -2.8D-16, 6.3D-15, 1.7D+00, r^2= 2.9D+00 + 16 1.087076 1 Na d 0 9 0.949961 1 Na pz + 69 0.826065 5 C pz 6 0.720918 1 Na s + 55 0.572978 4 C pz 48 -0.407274 4 C s + 18 -0.361268 1 Na d 2 52 0.303576 4 C s + 66 -0.293599 5 C s 27 0.289609 2 O pz + + Vector 42 Occ=0.000000D+00 E= 5.841123D-01 Symmetry=a1 + MO Center= -6.8D-16, 1.7D-15, 1.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.431689 5 C pz 52 1.075224 4 C s - 65 -0.818991 5 C pz 51 -0.597316 4 C pz - 55 0.583450 4 C pz 75 -0.301528 6 H s - 77 -0.301528 7 H s 16 -0.236876 1 Na d 0 - 66 -0.194015 5 C s 76 -0.137498 6 H s - - Vector 43 Occ=0.000000D+00 E= 6.428131D-01 Symmetry=b2 - MO Center= -5.8D-17, -5.9D-15, 6.2D-01, r^2= 1.7D+00 + 69 1.431664 5 C pz 52 1.075117 4 C s + 65 -0.818988 5 C pz 51 -0.597314 4 C pz + 55 0.583452 4 C pz 75 -0.301514 6 H s + 77 -0.301514 7 H s 16 -0.236929 1 Na d 0 + 66 -0.194025 5 C s 76 -0.137500 6 H s + + Vector 43 Occ=0.000000D+00 E= 6.428036D-01 Symmetry=b2 + MO Center= -3.9D-17, -5.0D-15, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.198680 4 C py 50 -1.047756 4 C py - 24 0.434806 2 O s 38 -0.434806 3 O s - 22 -0.252243 2 O py 36 -0.252243 3 O py - 68 0.247141 5 C py 76 0.215547 6 H s - 78 -0.215547 7 H s 57 -0.131828 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.641314D-01 Symmetry=b1 - MO Center= -3.4D-16, -5.4D-16, 7.7D-01, r^2= 3.3D+00 + 54 1.198757 4 C py 50 -1.047749 4 C py + 24 0.434841 2 O s 38 -0.434841 3 O s + 22 -0.252242 2 O py 36 -0.252242 3 O py + 68 0.247126 5 C py 76 0.215523 6 H s + 78 -0.215523 7 H s 57 -0.131821 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.641327D-01 Symmetry=b1 + MO Center= -5.0D-16, -5.2D-16, 7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.648959 4 C px 49 -0.915825 4 C px - 67 -0.901198 5 C px 63 0.380633 5 C px - 17 0.372347 1 Na d 1 25 -0.205046 2 O px - 39 -0.205046 3 O px 7 -0.168535 1 Na px - 28 -0.050335 2 O d -2 42 0.050335 3 O d -2 - - Vector 45 Occ=0.000000D+00 E= 6.867916D-01 Symmetry=a1 - MO Center= 2.3D-16, -5.2D-15, 1.3D+00, r^2= 3.2D+00 + 53 1.648960 4 C px 49 -0.915828 4 C px + 67 -0.901196 5 C px 63 0.380630 5 C px + 17 0.372350 1 Na d 1 25 -0.205043 2 O px + 39 -0.205043 3 O px 7 -0.168540 1 Na px + 28 -0.050334 2 O d -2 42 0.050334 3 O d -2 + + Vector 45 Occ=0.000000D+00 E= 6.867898D-01 Symmetry=a1 + MO Center= 1.4D-15, -8.4D-15, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.296138 4 C s 66 0.996708 5 C s - 48 -0.955888 4 C s 62 -0.919837 5 C s - 75 -0.426198 6 H s 77 -0.426198 7 H s - 65 0.321302 5 C pz 10 -0.274164 1 Na s - 16 -0.264760 1 Na d 0 13 -0.253516 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.314534D-01 Symmetry=b2 - MO Center= 1.1D-17, 2.6D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.296203 4 C s 66 0.996700 5 C s + 48 -0.955886 4 C s 62 -0.919840 5 C s + 75 -0.426201 6 H s 77 -0.426201 7 H s + 65 0.321287 5 C pz 10 -0.274170 1 Na s + 16 -0.264770 1 Na d 0 13 -0.253520 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.314528D-01 Symmetry=b2 + MO Center= -8.4D-16, 3.9D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.599196 5 C py 54 -2.540997 4 C py - 76 1.981761 6 H s 78 -1.981761 7 H s - 64 -1.153389 5 C py 24 -1.126751 2 O s - 38 1.126751 3 O s 27 -0.401315 2 O pz - 41 0.401315 3 O pz 26 -0.337456 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.935448D-01 Symmetry=a1 - MO Center= 1.5D-16, 6.2D-15, 6.4D-01, r^2= 4.3D+00 + 68 3.599190 5 C py 54 -2.540988 4 C py + 76 1.981766 6 H s 78 -1.981766 7 H s + 64 -1.153389 5 C py 24 -1.126735 2 O s + 38 1.126735 3 O s 27 -0.401316 2 O pz + 41 0.401316 3 O pz 26 -0.337456 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.935491D-01 Symmetry=a1 + MO Center= 4.6D-17, 9.1D-14, 6.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.620050 4 C s 55 -2.033080 4 C pz - 48 -1.188464 4 C s 9 -1.145972 1 Na pz - 24 -1.095789 2 O s 38 -1.095789 3 O s - 6 -0.924829 1 Na s 16 -0.753409 1 Na d 0 - 66 0.720715 5 C s 76 -0.640732 6 H s - - Vector 48 Occ=0.000000D+00 E= 9.351186D-01 Symmetry=a1 - MO Center= -5.1D-18, -4.6D-13, 1.5D+00, r^2= 4.7D+00 + 52 3.620064 4 C s 55 -2.032971 4 C pz + 48 -1.188477 4 C s 9 -1.145985 1 Na pz + 24 -1.095738 2 O s 38 -1.095738 3 O s + 6 -0.924848 1 Na s 16 -0.753406 1 Na d 0 + 66 0.720764 5 C s 76 -0.640789 6 H s + + Vector 48 Occ=0.000000D+00 E= 9.351188D-01 Symmetry=a1 + MO Center= 2.4D-16, -5.0D-13, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.058257 4 C pz 69 1.366018 5 C pz - 62 -1.154475 5 C s 76 -1.136337 6 H s - 78 -1.136337 7 H s 9 0.955046 1 Na pz - 6 0.819927 1 Na s 24 0.680110 2 O s - 38 0.680110 3 O s 16 0.661733 1 Na d 0 - - Vector 49 Occ=0.000000D+00 E= 9.396952D-01 Symmetry=b2 - MO Center= 6.6D-16, 2.1D-13, 7.3D-01, r^2= 5.0D+00 + 55 3.058470 4 C pz 69 1.366055 5 C pz + 62 -1.154413 5 C s 76 -1.136286 6 H s + 78 -1.136286 7 H s 9 0.955170 1 Na pz + 6 0.820049 1 Na s 24 0.680132 2 O s + 38 0.680132 3 O s 16 0.661806 1 Na d 0 + + Vector 49 Occ=0.000000D+00 E= 9.396976D-01 Symmetry=b2 + MO Center= 4.3D-16, 2.0D-13, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.769007 4 C py 26 0.916147 2 O py - 40 0.916147 3 O py 24 0.804838 2 O s - 38 -0.804838 3 O s 68 -0.685667 5 C py - 75 -0.538937 6 H s 77 0.538937 7 H s - 27 0.497226 2 O pz 41 -0.497226 3 O pz - - Vector 50 Occ=0.000000D+00 E= 9.566202D-01 Symmetry=a1 - MO Center= 9.9D-18, 2.8D-13, 3.8D-02, r^2= 4.2D+00 + 54 1.769047 4 C py 26 0.916141 2 O py + 40 0.916141 3 O py 24 0.804826 2 O s + 38 -0.804826 3 O s 68 -0.685717 5 C py + 75 -0.538940 6 H s 77 0.538940 7 H s + 27 0.497224 2 O pz 41 -0.497224 3 O pz + + Vector 50 Occ=0.000000D+00 E= 9.566197D-01 Symmetry=a1 + MO Center= 1.3D-16, 2.3D-13, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.426691 4 C s 66 -2.111640 5 C s - 26 -1.030333 2 O py 40 1.030333 3 O py - 55 0.826022 4 C pz 69 0.628342 5 C pz - 62 0.617506 5 C s 22 0.575651 2 O py - 36 -0.575651 3 O py 6 0.431432 1 Na s - - Vector 51 Occ=0.000000D+00 E= 9.834743D-01 Symmetry=a2 - MO Center= 5.7D-17, -4.5D-15, -1.4D-02, r^2= 2.7D+00 + 52 2.426742 4 C s 66 -2.111741 5 C s + 26 -1.030345 2 O py 40 1.030345 3 O py + 55 0.825893 4 C pz 69 0.628288 5 C pz + 62 0.617597 5 C s 22 0.575649 2 O py + 36 -0.575649 3 O py 6 0.431401 1 Na s + + Vector 51 Occ=0.000000D+00 E= 9.834737D-01 Symmetry=a2 + MO Center= 1.2D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.803326 2 O px 39 -0.803326 3 O px - 21 -0.676816 2 O px 35 0.676816 3 O px - 14 0.215093 1 Na d -2 70 -0.050742 5 C d -2 - 28 -0.031467 2 O d -2 42 -0.031467 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.082422D+00 Symmetry=b2 - MO Center= -6.4D-16, 1.3D-13, 9.0D-01, r^2= 3.7D+00 + 25 0.803323 2 O px 39 -0.803323 3 O px + 21 -0.676817 2 O px 35 0.676817 3 O px + 14 0.215097 1 Na d -2 70 -0.050742 5 C d -2 + 28 -0.031465 2 O d -2 42 -0.031465 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.082421D+00 Symmetry=b2 + MO Center= -9.0D-16, -6.3D-15, 9.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.359045 4 C py 68 -1.731415 5 C py - 24 0.905332 2 O s 38 -0.905332 3 O s - 75 -0.612861 6 H s 77 0.612861 7 H s - 26 -0.470359 2 O py 40 -0.470359 3 O py - 22 0.406202 2 O py 36 0.406202 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.093114D+00 Symmetry=a1 - MO Center= -2.0D-17, -1.5D-13, 1.2D+00, r^2= 3.9D+00 + 54 2.359029 4 C py 68 -1.731409 5 C py + 24 0.905321 2 O s 38 -0.905321 3 O s + 75 -0.612856 6 H s 77 0.612856 7 H s + 26 -0.470356 2 O py 40 -0.470356 3 O py + 22 0.406205 2 O py 36 0.406205 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.093111D+00 Symmetry=a1 + MO Center= -2.2D-17, -2.8D-14, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.450669 5 C s 55 -4.904050 4 C pz - 52 -3.243531 4 C s 69 -1.956108 5 C pz - 62 -1.465824 5 C s 48 1.047599 4 C s - 9 -0.850855 1 Na pz 6 -0.781080 1 Na s - 26 -0.702960 2 O py 40 0.702960 3 O py - - Vector 54 Occ=0.000000D+00 E= 1.109225D+00 Symmetry=b1 - MO Center= -2.3D-17, 5.2D-15, -2.3D-02, r^2= 3.1D+00 + 66 6.450628 5 C s 55 -4.903999 4 C pz + 52 -3.243436 4 C s 69 -1.956086 5 C pz + 62 -1.465831 5 C s 48 1.047582 4 C s + 9 -0.850875 1 Na pz 6 -0.781107 1 Na s + 26 -0.702974 2 O py 40 0.702974 3 O py + + Vector 54 Occ=0.000000D+00 E= 1.109223D+00 Symmetry=b1 + MO Center= 7.8D-17, 1.9D-14, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.058830 2 O px 39 1.058830 3 O px - 53 -0.825340 4 C px 21 -0.662195 2 O px + 25 1.058824 2 O px 39 1.058824 3 O px + 53 -0.825320 4 C px 21 -0.662195 2 O px 35 -0.662195 3 O px 17 0.262084 1 Na d 1 - 7 -0.198690 1 Na px 67 0.146280 5 C px - 49 0.111632 4 C px 73 -0.065374 5 C d 1 - - Vector 55 Occ=0.000000D+00 E= 1.178656D+00 Symmetry=a1 - MO Center= 2.7D-17, -4.7D-15, 1.9D-01, r^2= 3.5D+00 + 7 -0.198693 1 Na px 67 0.146274 5 C px + 49 0.111630 4 C px 73 -0.065373 5 C d 1 + + Vector 55 Occ=0.000000D+00 E= 1.178655D+00 Symmetry=a1 + MO Center= 2.2D-17, -8.3D-15, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.842292 4 C s 27 -1.247733 2 O pz - 41 -1.247733 3 O pz 6 -0.887762 1 Na s - 9 -0.852241 1 Na pz 24 -0.700116 2 O s - 38 -0.700116 3 O s 23 0.603575 2 O pz - 37 0.603575 3 O pz 55 -0.532872 4 C pz - - Vector 56 Occ=0.000000D+00 E= 1.326156D+00 Symmetry=b2 - MO Center= -8.1D-17, -1.6D-15, -1.2D-01, r^2= 3.8D+00 + 52 1.842358 4 C s 27 -1.247737 2 O pz + 41 -1.247737 3 O pz 6 -0.887741 1 Na s + 9 -0.852206 1 Na pz 24 -0.700068 2 O s + 38 -0.700068 3 O s 23 0.603577 2 O pz + 37 0.603577 3 O pz 55 -0.532705 4 C pz + + Vector 56 Occ=0.000000D+00 E= 1.326155D+00 Symmetry=b2 + MO Center= -7.7D-17, 4.3D-15, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.414874 2 O pz 41 -1.414874 3 O pz - 54 1.155277 4 C py 8 -0.699010 1 Na py - 15 -0.669094 1 Na d -1 23 -0.650859 2 O pz - 37 0.650859 3 O pz 68 0.595250 5 C py - 24 0.433757 2 O s 38 -0.433757 3 O s - - Vector 57 Occ=0.000000D+00 E= 1.375276D+00 Symmetry=b1 - MO Center= 6.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 + 27 1.414887 2 O pz 41 -1.414887 3 O pz + 54 1.155327 4 C py 8 -0.699033 1 Na py + 15 -0.669105 1 Na d -1 23 -0.650860 2 O pz + 37 0.650860 3 O pz 68 0.595212 5 C py + 24 0.433763 2 O s 38 -0.433763 3 O s + + Vector 57 Occ=0.000000D+00 E= 1.375275D+00 Symmetry=b1 + MO Center= 3.2D-17, 7.3D-14, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.605950 4 C d 1 73 -0.536472 5 C d 1 - 53 0.292536 4 C px 28 0.226727 2 O d -2 - 42 -0.226727 3 O d -2 25 -0.127266 2 O px - 39 -0.127266 3 O px 17 0.118754 1 Na d 1 - 63 0.114617 5 C px 49 -0.100281 4 C px - - Vector 58 Occ=0.000000D+00 E= 1.441805D+00 Symmetry=a2 - MO Center= 2.1D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 + 59 0.605950 4 C d 1 73 -0.536474 5 C d 1 + 53 0.292528 4 C px 28 0.226726 2 O d -2 + 42 -0.226726 3 O d -2 25 -0.127260 2 O px + 39 -0.127260 3 O px 17 0.118758 1 Na d 1 + 63 0.114619 5 C px 49 -0.100277 4 C px + + Vector 58 Occ=0.000000D+00 E= 1.441801D+00 Symmetry=a2 + MO Center= 1.4D-16, -1.3D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.595048 4 C d -2 28 -0.285278 2 O d -2 - 42 -0.285278 3 O d -2 70 0.279678 5 C d -2 - 31 0.256638 2 O d 1 45 -0.256638 3 O d 1 - 25 0.140184 2 O px 39 -0.140184 3 O px - 14 0.084614 1 Na d -2 21 0.048917 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.652470D+00 Symmetry=a2 - MO Center= 8.9D-17, 6.4D-15, 1.9D+00, r^2= 1.0D+00 + 56 0.595051 4 C d -2 28 -0.285283 2 O d -2 + 42 -0.285283 3 O d -2 70 0.279673 5 C d -2 + 31 0.256634 2 O d 1 45 -0.256634 3 O d 1 + 25 0.140191 2 O px 39 -0.140191 3 O px + 14 0.084617 1 Na d -2 21 0.048909 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.652468D+00 Symmetry=a2 + MO Center= -3.0D-17, 6.1D-15, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.953857 5 C d -2 28 0.140383 2 O d -2 - 42 0.140383 3 O d -2 56 -0.115217 4 C d -2 - 31 -0.102345 2 O d 1 45 0.102345 3 O d 1 - 21 -0.058000 2 O px 35 0.058000 3 O px - 25 0.039253 2 O px 39 -0.039253 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.728302D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.9D-14, -1.3D-01, r^2= 2.9D+00 + 70 0.953858 5 C d -2 28 0.140383 2 O d -2 + 42 0.140383 3 O d -2 56 -0.115215 4 C d -2 + 31 -0.102342 2 O d 1 45 0.102342 3 O d 1 + 21 -0.057998 2 O px 35 0.057998 3 O px + 25 0.039251 2 O px 39 -0.039251 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.728301D+00 Symmetry=a1 + MO Center= 1.3D-16, 1.8D-15, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.372247 2 O s 38 2.372247 3 O s - 55 1.612527 4 C pz 20 -1.072160 2 O s - 34 -1.072160 3 O s 26 0.877308 2 O py - 40 -0.877308 3 O py 9 -0.868201 1 Na pz - 6 -0.817318 1 Na s 52 -0.750285 4 C s - - Vector 61 Occ=0.000000D+00 E= 1.768885D+00 Symmetry=a1 - MO Center= -2.7D-17, 6.9D-14, 6.2D-01, r^2= 2.0D+00 + 24 2.372334 2 O s 38 2.372334 3 O s + 55 1.612373 4 C pz 20 -1.072221 2 O s + 34 -1.072221 3 O s 26 0.877337 2 O py + 40 -0.877337 3 O py 9 -0.868233 1 Na pz + 6 -0.817357 1 Na s 52 -0.750515 4 C s + + Vector 61 Occ=0.000000D+00 E= 1.768884D+00 Symmetry=a1 + MO Center= 3.2D-17, 8.0D-14, 6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.637966 4 C s 24 -1.128746 2 O s - 38 -1.128746 3 O s 66 -1.118672 5 C s - 55 0.726159 4 C pz 48 -0.586100 4 C s - 20 0.551251 2 O s 34 0.551251 3 O s - 27 -0.403910 2 O pz 41 -0.403910 3 O pz - - Vector 62 Occ=0.000000D+00 E= 1.833251D+00 Symmetry=b2 - MO Center= -3.9D-18, 2.1D-13, 1.5D-01, r^2= 2.0D+00 + 52 2.637805 4 C s 24 -1.128434 2 O s + 38 -1.128434 3 O s 66 -1.118755 5 C s + 55 0.726396 4 C pz 48 -0.586153 4 C s + 20 0.551125 2 O s 34 0.551125 3 O s + 27 -0.403952 2 O pz 41 -0.403952 3 O pz + + Vector 62 Occ=0.000000D+00 E= 1.833245D+00 Symmetry=b2 + MO Center= 2.7D-17, 2.2D-13, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.558680 2 O d 0 44 -0.558680 3 O d 0 - 68 0.493482 5 C py 57 -0.477127 4 C d -1 - 24 0.345902 2 O s 38 -0.345902 3 O s - 22 0.275659 2 O py 36 0.275659 3 O py - 15 0.260970 1 Na d -1 8 0.226295 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.856825D+00 Symmetry=a2 - MO Center= 8.7D-16, 2.3D-11, -4.0D-02, r^2= 1.9D+00 + 30 0.558679 2 O d 0 44 -0.558679 3 O d 0 + 68 0.493647 5 C py 57 -0.477116 4 C d -1 + 24 0.345544 2 O s 38 -0.345544 3 O s + 22 0.275673 2 O py 36 0.275673 3 O py + 15 0.260943 1 Na d -1 8 0.226280 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.856824D+00 Symmetry=a2 + MO Center= 8.8D-16, 2.2D-11, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.546862 2 O d 1 45 -0.546862 3 O d 1 - 28 0.453183 2 O d -2 42 0.453183 3 O d -2 - 14 0.112866 1 Na d -2 25 0.079485 2 O px - 39 -0.079485 3 O px 21 -0.052436 2 O px - 35 0.052436 3 O px - - Vector 64 Occ=0.000000D+00 E= 1.858654D+00 Symmetry=b1 - MO Center= -4.2D-17, -2.3D-11, 3.0D-01, r^2= 2.4D+00 + 31 0.546866 2 O d 1 45 -0.546866 3 O d 1 + 28 0.453179 2 O d -2 42 0.453179 3 O d -2 + 14 0.112870 1 Na d -2 25 0.079485 2 O px + 39 -0.079485 3 O px 21 -0.052435 2 O px + 35 0.052435 3 O px + + Vector 64 Occ=0.000000D+00 E= 1.858657D+00 Symmetry=b1 + MO Center= -2.3D-17, -2.2D-11, 3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.594332 2 O d 1 45 0.594332 3 O d 1 - 73 0.439891 5 C d 1 28 0.238457 2 O d -2 - 42 -0.238457 3 O d -2 17 0.190062 1 Na d 1 - 67 0.144616 5 C px 59 0.143065 4 C d 1 - 53 -0.130786 4 C px 7 -0.125098 1 Na px - - Vector 65 Occ=0.000000D+00 E= 1.896940D+00 Symmetry=b2 - MO Center= -7.6D-16, 7.7D-14, 8.0D-02, r^2= 2.5D+00 + 31 0.594335 2 O d 1 45 0.594335 3 O d 1 + 73 0.439881 5 C d 1 28 0.238458 2 O d -2 + 42 -0.238458 3 O d -2 17 0.190067 1 Na d 1 + 67 0.144611 5 C px 59 0.143068 4 C d 1 + 53 -0.130778 4 C px 7 -0.125102 1 Na px + + Vector 65 Occ=0.000000D+00 E= 1.896931D+00 Symmetry=b2 + MO Center= -7.7D-16, 1.7D-14, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.367256 4 C py 24 3.180816 2 O s - 38 -3.180816 3 O s 68 -1.535676 5 C py - 20 -1.134916 2 O s 34 1.134916 3 O s - 26 0.744494 2 O py 40 0.744494 3 O py - 76 -0.526879 6 H s 78 0.526879 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.947278D+00 Symmetry=a1 - MO Center= 1.3D-16, -8.2D-14, 4.4D-01, r^2= 2.5D+00 + 54 3.367098 4 C py 24 3.180737 2 O s + 38 -3.180737 3 O s 68 -1.535554 5 C py + 20 -1.134900 2 O s 34 1.134900 3 O s + 26 0.744475 2 O py 40 0.744475 3 O py + 76 -0.526835 6 H s 78 0.526835 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.947273D+00 Symmetry=a1 + MO Center= 7.7D-17, -5.7D-14, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.312723 4 C pz 52 -1.809034 4 C s - 66 -1.047955 5 C s 24 1.039823 2 O s - 38 1.039823 3 O s 9 0.774599 1 Na pz - 6 0.715888 1 Na s 26 0.519403 2 O py - 40 -0.519403 3 O py 60 0.495227 4 C d 2 - - Vector 67 Occ=0.000000D+00 E= 1.996172D+00 Symmetry=b2 - MO Center= 1.4D-17, 1.8D-14, 3.5D-01, r^2= 2.3D+00 + 55 2.312713 4 C pz 52 -1.809058 4 C s + 66 -1.047936 5 C s 24 1.039808 2 O s + 38 1.039808 3 O s 9 0.774611 1 Na pz + 6 0.715906 1 Na s 26 0.519403 2 O py + 40 -0.519403 3 O py 60 0.495228 4 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.996165D+00 Symmetry=b2 + MO Center= 1.7D-17, 1.9D-14, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.343280 4 C py 24 1.492797 2 O s - 38 -1.492797 3 O s 68 -0.934775 5 C py - 27 0.616761 2 O pz 41 -0.616761 3 O pz - 32 0.459863 2 O d 2 46 -0.459863 3 O d 2 - 71 0.426684 5 C d -1 57 -0.413284 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.039001D+00 Symmetry=a1 - MO Center= 7.3D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 + 54 2.343434 4 C py 24 1.492918 2 O s + 38 -1.492918 3 O s 68 -0.934874 5 C py + 27 0.616781 2 O pz 41 -0.616781 3 O pz + 32 0.459867 2 O d 2 46 -0.459867 3 O d 2 + 71 0.426680 5 C d -1 57 -0.413282 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.038997D+00 Symmetry=a1 + MO Center= 7.4D-17, -2.2D-13, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.555135 5 C s 55 -0.837268 4 C pz - 74 -0.738964 5 C d 2 24 -0.537459 2 O s - 38 -0.537459 3 O s 69 -0.466127 5 C pz - 62 -0.450488 5 C s 75 -0.417900 6 H s - 77 -0.417900 7 H s 30 -0.321877 2 O d 0 - - Vector 69 Occ=0.000000D+00 E= 2.071572D+00 Symmetry=b1 - MO Center= 3.5D-17, -2.6D-14, 8.0D-01, r^2= 2.3D+00 + 66 1.555106 5 C s 55 -0.837261 4 C pz + 74 -0.738960 5 C d 2 24 -0.537464 2 O s + 38 -0.537464 3 O s 69 -0.466109 5 C pz + 62 -0.450481 5 C s 75 -0.417899 6 H s + 77 -0.417899 7 H s 30 -0.321879 2 O d 0 + + Vector 69 Occ=0.000000D+00 E= 2.071566D+00 Symmetry=b1 + MO Center= 1.3D-17, -2.5D-14, 8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.673165 5 C d 1 53 -0.591420 4 C px - 31 -0.419313 2 O d 1 45 -0.419313 3 O d 1 - 28 0.393126 2 O d -2 42 -0.393126 3 O d -2 - 25 0.314192 2 O px 39 0.314192 3 O px - 67 0.271671 5 C px 49 -0.238313 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.113322D+00 Symmetry=b2 - MO Center= -4.3D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.673166 5 C d 1 53 -0.591421 4 C px + 31 -0.419309 2 O d 1 45 -0.419309 3 O d 1 + 28 0.393131 2 O d -2 42 -0.393131 3 O d -2 + 25 0.314189 2 O px 39 0.314189 3 O px + 67 0.271672 5 C px 49 -0.238304 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.113318D+00 Symmetry=b2 + MO Center= -1.7D-17, 2.5D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.119478 4 C py 24 1.576149 2 O s - 38 -1.576149 3 O s 68 -1.355008 5 C py - 71 -0.759876 5 C d -1 75 -0.642651 6 H s - 77 0.642651 7 H s 20 -0.502224 2 O s - 34 0.502224 3 O s 27 0.476912 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.190428D+00 Symmetry=a1 - MO Center= 5.2D-17, -5.6D-14, 1.3D+00, r^2= 2.0D+00 + 54 2.119465 4 C py 24 1.576140 2 O s + 38 -1.576140 3 O s 68 -1.355002 5 C py + 71 -0.759870 5 C d -1 75 -0.642650 6 H s + 77 0.642650 7 H s 20 -0.502227 2 O s + 34 0.502227 3 O s 27 0.476905 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.190422D+00 Symmetry=a1 + MO Center= 6.3D-17, -5.8D-14, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.255104 4 C pz 69 0.753346 5 C pz - 66 -0.700536 5 C s 74 -0.590370 5 C d 2 - 72 -0.579754 5 C d 0 24 0.550687 2 O s - 38 0.550687 3 O s 60 0.504427 4 C d 2 - 48 0.353463 4 C s 51 0.338729 4 C pz - - Vector 72 Occ=0.000000D+00 E= 2.455574D+00 Symmetry=a1 - MO Center= 3.1D-16, -2.7D-15, 1.2D+00, r^2= 1.8D+00 + 55 1.255078 4 C pz 69 0.753333 5 C pz + 66 -0.700488 5 C s 74 -0.590379 5 C d 2 + 72 -0.579742 5 C d 0 24 0.550686 2 O s + 38 0.550686 3 O s 60 0.504431 4 C d 2 + 48 0.353491 4 C s 51 0.338708 4 C pz + + Vector 72 Occ=0.000000D+00 E= 2.455567D+00 Symmetry=a1 + MO Center= 3.3D-16, -3.1D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.042558 5 C s 52 -2.515253 4 C s - 55 -2.235200 4 C pz 69 -1.460861 5 C pz - 72 0.850874 5 C d 0 60 0.629097 4 C d 2 - 58 -0.524923 4 C d 0 48 0.443308 4 C s - 51 -0.385643 4 C pz 65 -0.354987 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.495173D+00 Symmetry=b1 - MO Center= -2.1D-16, -3.5D-14, 4.8D-01, r^2= 1.7D+00 + 66 3.042588 5 C s 52 -2.515251 4 C s + 55 -2.235230 4 C pz 69 -1.460876 5 C pz + 72 0.850879 5 C d 0 60 0.629079 4 C d 2 + 58 -0.524916 4 C d 0 48 0.443320 4 C s + 51 -0.385652 4 C pz 65 -0.354986 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.495161D+00 Symmetry=b1 + MO Center= -2.4D-16, -3.6D-14, 4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891290 4 C d 1 28 -0.595998 2 O d -2 - 42 0.595998 3 O d -2 73 0.422818 5 C d 1 - 25 -0.293201 2 O px 39 -0.293201 3 O px - 53 0.228006 4 C px 49 0.192739 4 C px - 17 -0.069374 1 Na d 1 7 0.060031 1 Na px - - Vector 74 Occ=0.000000D+00 E= 2.666400D+00 Symmetry=a2 - MO Center= 1.4D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891286 4 C d 1 28 -0.595989 2 O d -2 + 42 0.595989 3 O d -2 73 0.422826 5 C d 1 + 25 -0.293193 2 O px 39 -0.293193 3 O px + 53 0.227994 4 C px 49 0.192727 4 C px + 17 -0.069373 1 Na d 1 7 0.060032 1 Na px + + Vector 74 Occ=0.000000D+00 E= 2.666386D+00 Symmetry=a2 + MO Center= -2.3D-17, -1.5D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.037343 4 C d -2 28 0.548156 2 O d -2 - 42 0.548156 3 O d -2 31 -0.422140 2 O d 1 - 45 0.422140 3 O d 1 25 0.252146 2 O px - 39 -0.252146 3 O px 70 -0.107035 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.809990D+00 Symmetry=b2 - MO Center= -3.5D-17, 6.0D-14, 5.4D-01, r^2= 2.1D+00 + 56 1.037331 4 C d -2 28 0.548153 2 O d -2 + 42 0.548153 3 O d -2 31 -0.422135 2 O d 1 + 45 0.422135 3 O d 1 25 0.252143 2 O px + 39 -0.252143 3 O px 70 -0.107036 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.809970D+00 Symmetry=b2 + MO Center= -5.0D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.292687 2 O s 38 -2.292687 3 O s - 54 2.121726 4 C py 27 0.913630 2 O pz - 41 -0.913630 3 O pz 50 0.861116 4 C py - 20 -0.837500 2 O s 34 0.837500 3 O s - 26 0.816909 2 O py 40 0.816909 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.940181D+00 Symmetry=a1 - MO Center= -1.8D-17, -5.3D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.292638 2 O s 38 -2.292638 3 O s + 54 2.121709 4 C py 27 0.913617 2 O pz + 41 -0.913617 3 O pz 50 0.861094 4 C py + 20 -0.837486 2 O s 34 0.837486 3 O s + 26 0.816894 2 O py 40 0.816894 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.940170D+00 Symmetry=a1 + MO Center= -8.6D-18, -4.3D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.602677 4 C s 24 2.495481 2 O s - 38 2.495481 3 O s 55 1.719526 4 C pz - 26 1.440137 2 O py 40 -1.440137 3 O py - 48 -1.375264 4 C s 32 -0.720413 2 O d 2 - 46 -0.720413 3 O d 2 20 -0.715468 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.002194D+00 Symmetry=b2 - MO Center= 5.9D-17, 3.8D-13, 4.8D-01, r^2= 2.1D+00 + 52 -2.602661 4 C s 24 2.495419 2 O s + 38 2.495419 3 O s 55 1.719500 4 C pz + 26 1.440112 2 O py 40 -1.440112 3 O py + 48 -1.375167 4 C s 32 -0.720404 2 O d 2 + 46 -0.720404 3 O d 2 20 -0.715469 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.002187D+00 Symmetry=b2 + MO Center= 7.1D-17, 2.5D-13, 4.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.882842 2 O s 38 -1.882842 3 O s - 54 1.513251 4 C py 57 -1.161314 4 C d -1 - 50 1.129476 4 C py 26 0.915679 2 O py - 40 0.915679 3 O py 32 -0.614655 2 O d 2 - 46 0.614655 3 O d 2 68 -0.573953 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.115244D+00 Symmetry=a1 - MO Center= -3.3D-17, 4.8D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.882860 2 O s 38 -1.882860 3 O s + 54 1.513308 4 C py 57 -1.161307 4 C d -1 + 50 1.129452 4 C py 26 0.915681 2 O py + 40 0.915681 3 O py 32 -0.614649 2 O d 2 + 46 0.614649 3 O d 2 68 -0.573981 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.115225D+00 Symmetry=a1 + MO Center= -3.1D-17, 3.5D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.076000 4 C s 58 -0.998594 4 C d 0 - 60 -0.916677 4 C d 2 24 -0.779556 2 O s - 38 -0.779556 3 O s 29 -0.743733 2 O d -1 - 43 0.743733 3 O d -1 27 -0.625380 2 O pz - 41 -0.625380 3 O pz 48 0.601680 4 C s - - + 52 1.076084 4 C s 58 -0.998567 4 C d 0 + 60 -0.916683 4 C d 2 24 -0.779641 2 O s + 38 -0.779641 3 O s 29 -0.743739 2 O d -1 + 43 0.743739 3 O d -1 27 -0.625380 2 O pz + 41 -0.625380 3 O pz 48 0.601687 4 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-3.844501D+01 Symmetry=a1 - MO Center= -1.5D-23, 4.7D-21, -2.0D+00, r^2= 7.7D-03 + MO Center= -1.5D-23, -2.5D-21, -2.0D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997729 1 Na s - + Vector 2 Occ=1.000000D+00 E=-1.909208D+01 Symmetry=b2 - MO Center= 3.4D-17, 1.2D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -1.0D-17, -1.1D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703723 2 O s 33 -0.703723 3 O s - + Vector 3 Occ=1.000000D+00 E=-1.909201D+01 Symmetry=a1 - MO Center= 5.1D-29, -1.2D-10, -3.4D-03, r^2= 1.3D+00 + MO Center= -8.7D-21, 1.1D-10, -3.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.703687 2 O s 33 0.703687 3 O s - - Vector 4 Occ=1.000000D+00 E=-1.027672D+01 Symmetry=a1 - MO Center= 5.5D-20, -3.0D-17, 6.0D-01, r^2= 2.8D-02 + + Vector 4 Occ=1.000000D+00 E=-1.027673D+01 Symmetry=a1 + MO Center= 3.5D-20, -2.2D-17, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.995123 4 C s 48 0.036707 4 C s - + Vector 5 Occ=1.000000D+00 E=-1.018177D+01 Symmetry=a1 - MO Center= 1.8D-21, 1.7D-18, 2.1D+00, r^2= 2.8D-02 + MO Center= 6.2D-21, 2.4D-18, 2.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.995207 5 C s 62 0.033879 5 C s - - Vector 6 Occ=1.000000D+00 E=-2.182396D+00 Symmetry=a1 - MO Center= -7.5D-18, 2.8D-19, -2.0D+00, r^2= 2.1D-01 + + Vector 6 Occ=1.000000D+00 E=-2.182395D+00 Symmetry=a1 + MO Center= -1.5D-18, 1.6D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.026783 1 Na s 1 -0.246127 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.115115D+00 Symmetry=b1 - MO Center= 6.4D-15, 2.3D-17, -2.0D+00, r^2= 2.4D-01 + + Vector 7 Occ=1.000000D+00 E=-1.115114D+00 Symmetry=b1 + MO Center= 3.2D-15, 3.1D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.996055 1 Na px - - Vector 8 Occ=1.000000D+00 E=-1.115061D+00 Symmetry=a1 - MO Center= -6.4D-15, 4.0D-16, -2.0D+00, r^2= 3.3D-01 + + Vector 8 Occ=1.000000D+00 E=-1.115060D+00 Symmetry=a1 + MO Center= -3.1D-15, 2.3D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984662 1 Na pz 24 0.039250 2 O s - 38 0.039250 3 O s 20 0.034219 2 O s - 34 0.034219 3 O s 48 0.027715 4 C s - + 5 0.984661 1 Na pz 24 0.039250 2 O s + 38 0.039250 3 O s 20 0.034220 2 O s + 34 0.034220 3 O s 48 0.027715 4 C s + Vector 9 Occ=1.000000D+00 E=-1.114199D+00 Symmetry=b2 - MO Center= -5.2D-17, -2.2D-16, -2.0D+00, r^2= 2.4D-01 + MO Center= -1.7D-19, 7.2D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.995089 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020355D+00 Symmetry=a1 - MO Center= -2.3D-17, -1.7D-16, 1.5D-01, r^2= 1.2D+00 + + Vector 10 Occ=1.000000D+00 E=-1.020351D+00 Symmetry=a1 + MO Center= -3.3D-18, 1.2D-14, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.278853 2 O s 34 0.278853 3 O s - 24 0.272823 2 O s 38 0.272823 3 O s - 48 0.259067 4 C s 5 -0.147583 1 Na pz - 47 -0.134469 4 C s 19 -0.129299 2 O s + 24 0.272825 2 O s 38 0.272825 3 O s + 48 0.259065 4 C s 5 -0.147585 1 Na pz + 47 -0.134468 4 C s 19 -0.129299 2 O s 33 -0.129299 3 O s 22 0.099513 2 O py - - Vector 11 Occ=1.000000D+00 E=-9.284379D-01 Symmetry=b2 - MO Center= -1.1D-16, 4.1D-16, 1.5D-01, r^2= 1.4D+00 + + Vector 11 Occ=1.000000D+00 E=-9.284357D-01 Symmetry=b2 + MO Center= -5.6D-16, -1.2D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335557 2 O s 38 -0.335557 3 O s - 20 0.329933 2 O s 34 -0.329933 3 O s - 50 -0.258722 4 C py 19 -0.151433 2 O s - 33 0.151433 3 O s 22 0.076658 2 O py - 36 0.076658 3 O py 23 0.051647 2 O pz - - Vector 12 Occ=1.000000D+00 E=-6.826402D-01 Symmetry=a1 - MO Center= 1.2D-17, -1.0D-15, 1.7D+00, r^2= 1.4D+00 + 24 0.335560 2 O s 38 -0.335560 3 O s + 20 0.329934 2 O s 34 -0.329934 3 O s + 50 -0.258717 4 C py 19 -0.151433 2 O s + 33 0.151433 3 O s 22 0.076657 2 O py + 36 0.076657 3 O py 23 0.051646 2 O pz + + Vector 12 Occ=1.000000D+00 E=-6.826417D-01 Symmetry=a1 + MO Center= -4.7D-17, 2.4D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.356323 5 C s 66 0.309718 5 C s - 51 0.228479 4 C pz 61 -0.182360 5 C s - 48 0.140837 4 C s 75 0.126509 6 H s - 77 0.126509 7 H s 24 -0.119103 2 O s - 38 -0.119103 3 O s 52 0.105941 4 C s - - Vector 13 Occ=1.000000D+00 E=-5.030274D-01 Symmetry=a1 - MO Center= -4.9D-17, 2.9D-15, 1.2D+00, r^2= 2.8D+00 + 51 0.228478 4 C pz 61 -0.182360 5 C s + 48 0.140839 4 C s 75 0.126508 6 H s + 77 0.126508 7 H s 24 -0.119105 2 O s + 38 -0.119105 3 O s 52 0.105943 4 C s + + Vector 13 Occ=1.000000D+00 E=-5.030293D-01 Symmetry=a1 + MO Center= -1.3D-16, -6.9D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.291526 5 C pz 48 0.270859 4 C s - 52 0.228992 4 C s 24 -0.225187 2 O s + 65 -0.291527 5 C pz 48 0.270861 4 C s + 52 0.228995 4 C s 24 -0.225187 2 O s 38 -0.225187 3 O s 20 -0.144424 2 O s - 22 0.144066 2 O py 34 -0.144424 3 O s - 36 -0.144066 3 O py 75 -0.142873 6 H s - - Vector 14 Occ=1.000000D+00 E=-4.379470D-01 Symmetry=b2 - MO Center= -1.1D-15, 8.2D-16, 1.3D+00, r^2= 2.8D+00 + 22 0.144065 2 O py 34 -0.144424 3 O s + 36 -0.144065 3 O py 75 -0.142873 6 H s + + Vector 14 Occ=1.000000D+00 E=-4.379474D-01 Symmetry=b2 + MO Center= -3.8D-16, 2.4D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.351499 5 C py 50 0.228790 4 C py - 75 -0.181918 6 H s 77 0.181918 7 H s - 23 -0.174539 2 O pz 24 0.173958 2 O s - 37 0.174539 3 O pz 38 -0.173958 3 O s - 68 0.148762 5 C py 22 -0.132769 2 O py - - Vector 15 Occ=1.000000D+00 E=-4.307692D-01 Symmetry=a1 - MO Center= 3.2D-16, 1.7D-14, 5.8D-01, r^2= 2.4D+00 + 64 0.351502 5 C py 50 0.228790 4 C py + 75 -0.181919 6 H s 77 0.181919 7 H s + 23 -0.174537 2 O pz 24 0.173955 2 O s + 37 0.174537 3 O pz 38 -0.173955 3 O s + 68 0.148763 5 C py 22 -0.132768 2 O py + + Vector 15 Occ=1.000000D+00 E=-4.307688D-01 Symmetry=a1 + MO Center= 4.1D-16, -2.4D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349216 4 C pz 22 -0.298198 2 O py - 36 0.298198 3 O py 65 -0.236562 5 C pz - 24 0.199283 2 O s 38 0.199283 3 O s - 26 -0.174721 2 O py 40 0.174721 3 O py - 69 -0.127837 5 C pz 20 0.108196 2 O s - - Vector 16 Occ=1.000000D+00 E=-3.914249D-01 Symmetry=b1 - MO Center= -4.7D-16, 3.6D-15, 3.1D-01, r^2= 1.6D+00 + 51 0.349219 4 C pz 22 -0.298197 2 O py + 36 0.298197 3 O py 65 -0.236565 5 C pz + 24 0.199281 2 O s 38 0.199281 3 O s + 26 -0.174720 2 O py 40 0.174720 3 O py + 69 -0.127837 5 C pz 20 0.108195 2 O s + + Vector 16 Occ=1.000000D+00 E=-3.914225D-01 Symmetry=b1 + MO Center= -5.5D-16, 5.6D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382691 4 C px 21 0.310333 2 O px - 35 0.310333 3 O px 53 0.207157 4 C px + 49 0.382690 4 C px 21 0.310332 2 O px + 35 0.310332 3 O px 53 0.207159 4 C px 25 0.194554 2 O px 39 0.194554 3 O px - 63 0.089530 5 C px 67 0.050104 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.841841D-01 Symmetry=b2 - MO Center= 5.1D-16, -1.5D-14, 9.3D-01, r^2= 3.2D+00 + 63 0.089532 5 C px 67 0.050105 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.841838D-01 Symmetry=b2 + MO Center= -9.6D-32, -1.8D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.287799 4 C py 64 -0.277527 5 C py - 22 -0.247903 2 O py 36 -0.247903 3 O py + 50 0.287800 4 C py 64 -0.277525 5 C py + 22 -0.247905 2 O py 36 -0.247905 3 O py 23 -0.183362 2 O pz 37 0.183362 3 O pz - 75 0.170333 6 H s 76 0.170865 6 H s - 77 -0.170333 7 H s 78 -0.170865 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.595344D-01 Symmetry=a1 - MO Center= -2.2D-16, 1.2D-14, 2.1D-01, r^2= 2.3D+00 + 75 0.170331 6 H s 76 0.170864 6 H s + 77 -0.170331 7 H s 78 -0.170864 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.595351D-01 Symmetry=a1 + MO Center= -2.3D-16, 2.3D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403034 2 O pz 37 0.403034 3 O pz - 27 0.281317 2 O pz 41 0.281317 3 O pz - 65 0.235832 5 C pz 66 -0.221229 5 C s - 6 -0.187397 1 Na s 51 -0.146003 4 C pz - 9 -0.102976 1 Na pz 69 0.101863 5 C pz - - Vector 19 Occ=1.000000D+00 E=-2.467439D-01 Symmetry=a2 - MO Center= 5.0D-16, -3.8D-15, 8.6D-03, r^2= 1.9D+00 + 23 0.403036 2 O pz 37 0.403036 3 O pz + 27 0.281319 2 O pz 41 0.281319 3 O pz + 65 0.235827 5 C pz 66 -0.221226 5 C s + 6 -0.187397 1 Na s 51 -0.146000 4 C pz + 9 -0.102974 1 Na pz 69 0.101860 5 C pz + + Vector 19 Occ=1.000000D+00 E=-2.467438D-01 Symmetry=a2 + MO Center= 9.6D-15, -4.4D-15, 8.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.451751 2 O px 35 -0.451751 3 O px 25 0.361773 2 O px 39 -0.361773 3 O px 56 -0.042329 4 C d -2 - - Vector 20 Occ=1.000000D+00 E=-2.393258D-01 Symmetry=b2 - MO Center= -3.6D-17, -1.7D-14, 9.4D-02, r^2= 2.1D+00 + + Vector 20 Occ=1.000000D+00 E=-2.393270D-01 Symmetry=b2 + MO Center= -8.3D-15, -2.3D-14, 9.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.335572 2 O pz 37 0.335572 3 O pz - 22 0.320411 2 O py 36 0.320411 3 O py - 26 0.259214 2 O py 40 0.259214 3 O py + 22 0.320409 2 O py 36 0.320409 3 O py + 26 0.259213 2 O py 40 0.259213 3 O py 27 -0.228451 2 O pz 41 0.228451 3 O pz - 54 0.148832 4 C py 8 -0.072908 1 Na py - - Vector 21 Occ=0.000000D+00 E=-8.962099D-02 Symmetry=b1 - MO Center= 1.4D-16, 1.1D-17, 1.6D+00, r^2= 2.1D+00 + 54 0.148830 4 C py 8 -0.072909 1 Na py + + Vector 21 Occ=0.000000D+00 E=-8.962293D-02 Symmetry=b1 + MO Center= 2.3D-16, -1.9D-15, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.491275 5 C px 63 0.452147 5 C px - 21 -0.215070 2 O px 35 -0.215070 3 O px - 25 -0.184421 2 O px 39 -0.184421 3 O px - 49 0.160398 4 C px 53 0.098223 4 C px - 7 -0.079820 1 Na px 59 -0.034759 4 C d 1 - - Vector 22 Occ=0.000000D+00 E=-3.802328D-03 Symmetry=a1 - MO Center= -7.6D-15, 1.6D-14, -2.3D+00, r^2= 9.0D+00 + 67 0.491270 5 C px 63 0.452146 5 C px + 21 -0.215073 2 O px 35 -0.215073 3 O px + 25 -0.184423 2 O px 39 -0.184423 3 O px + 49 0.160402 4 C px 53 0.098225 4 C px + 7 -0.079821 1 Na px 59 -0.034759 4 C d 1 + + Vector 22 Occ=0.000000D+00 E=-3.802297D-03 Symmetry=a1 + MO Center= 1.5D-16, -8.5D-18, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.141270 1 Na s 2 -0.199362 1 Na s - 66 -0.178272 5 C s 24 -0.129342 2 O s - 38 -0.129342 3 O s 9 -0.112381 1 Na pz - 6 -0.093884 1 Na s 23 0.070064 2 O pz - 37 0.070064 3 O pz 20 -0.058260 2 O s - + 10 1.141275 1 Na s 2 -0.199362 1 Na s + 66 -0.178273 5 C s 24 -0.129345 2 O s + 38 -0.129345 3 O s 9 -0.112382 1 Na pz + 6 -0.093890 1 Na s 23 0.070064 2 O pz + 37 0.070064 3 O pz 20 -0.058261 2 O s + Vector 23 Occ=0.000000D+00 E= 2.891365D-02 Symmetry=b1 - MO Center= 2.7D-16, 3.2D-16, -2.0D+00, r^2= 1.4D+01 + MO Center= 1.2D-15, 8.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.031681 1 Na px 49 -0.128320 4 C px - 53 -0.124980 4 C px 3 -0.057540 1 Na px - 67 0.057581 5 C px 7 -0.039170 1 Na px - 63 0.025621 5 C px - - Vector 24 Occ=0.000000D+00 E= 2.923091D-02 Symmetry=b2 - MO Center= -1.1D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01 + 11 1.031681 1 Na px 49 -0.128324 4 C px + 53 -0.124984 4 C px 3 -0.057540 1 Na px + 67 0.057585 5 C px 7 -0.039171 1 Na px + 63 0.025623 5 C px + + Vector 24 Occ=0.000000D+00 E= 2.923093D-02 Symmetry=b2 + MO Center= -2.2D-16, 8.5D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.086494 1 Na py 24 0.112970 2 O s - 38 -0.112970 3 O s 8 -0.090097 1 Na py - 50 0.053054 4 C py 26 -0.050455 2 O py - 40 -0.050455 3 O py 4 -0.049067 1 Na py - 20 0.047948 2 O s 22 -0.047728 2 O py - - Vector 25 Occ=0.000000D+00 E= 3.596006D-02 Symmetry=a1 - MO Center= 6.4D-15, 5.1D-15, -1.7D+00, r^2= 1.6D+01 + 12 1.086496 1 Na py 24 0.112972 2 O s + 38 -0.112972 3 O s 8 -0.090099 1 Na py + 50 0.053055 4 C py 26 -0.050455 2 O py + 40 -0.050455 3 O py 4 -0.049066 1 Na py + 20 0.047949 2 O s 22 -0.047728 2 O py + + Vector 25 Occ=0.000000D+00 E= 3.595975D-02 Symmetry=a1 + MO Center= 1.6D-15, -9.9D-15, -1.7D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229184 1 Na pz 10 0.467939 1 Na s - 6 -0.358766 1 Na s 66 -0.245123 5 C s - 9 -0.231868 1 Na pz 24 -0.181212 2 O s - 38 -0.181212 3 O s 55 -0.110526 4 C pz - 52 -0.094134 4 C s 69 -0.084021 5 C pz - - Vector 26 Occ=0.000000D+00 E= 1.059035D-01 Symmetry=b1 - MO Center= 2.3D-16, 1.1D-15, 7.6D-01, r^2= 2.7D+00 + 13 1.229184 1 Na pz 10 0.467938 1 Na s + 6 -0.358769 1 Na s 66 -0.245121 5 C s + 9 -0.231870 1 Na pz 24 -0.181213 2 O s + 38 -0.181213 3 O s 55 -0.110533 4 C pz + 52 -0.094128 4 C s 69 -0.084023 5 C pz + + Vector 26 Occ=0.000000D+00 E= 1.058991D-01 Symmetry=b1 + MO Center= 1.4D-15, 5.0D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624073 4 C px 49 0.560018 4 C px - 67 -0.483982 5 C px 25 -0.329580 2 O px - 39 -0.329580 3 O px 21 -0.276909 2 O px - 35 -0.276909 3 O px 63 -0.268027 5 C px - 11 0.214259 1 Na px 7 -0.138747 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.325575D-01 Symmetry=a1 - MO Center= -7.3D-16, -3.2D-15, -3.0D+00, r^2= 9.5D+00 + 53 0.624065 4 C px 49 0.560015 4 C px + 67 -0.483983 5 C px 25 -0.329575 2 O px + 39 -0.329575 3 O px 21 -0.276908 2 O px + 35 -0.276908 3 O px 63 -0.268031 5 C px + 11 0.214257 1 Na px 7 -0.138733 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.325579D-01 Symmetry=a1 + MO Center= -4.2D-17, 5.0D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.982164 1 Na s 10 -1.710565 1 Na s - 9 -0.426971 1 Na pz 13 0.366324 1 Na pz - 66 0.111575 5 C s 5 0.076196 1 Na pz - 23 0.074261 2 O pz 37 0.074261 3 O pz + 6 1.982158 1 Na s 10 -1.710559 1 Na s + 9 -0.426983 1 Na pz 13 0.366330 1 Na pz + 66 0.111579 5 C s 5 0.076198 1 Na pz + 23 0.074262 2 O pz 37 0.074262 3 O pz 27 0.073879 2 O pz 41 0.073879 3 O pz - - Vector 28 Occ=0.000000D+00 E= 1.616074D-01 Symmetry=a1 - MO Center= -3.4D-16, -1.2D-13, 2.4D+00, r^2= 4.6D+00 + + Vector 28 Occ=0.000000D+00 E= 1.616072D-01 Symmetry=a1 + MO Center= -6.0D-17, -6.1D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.736371 5 C s 76 -1.432406 6 H s - 78 -1.432406 7 H s 69 0.813074 5 C pz - 10 0.317020 1 Na s 65 0.260304 5 C pz - 13 0.212105 1 Na pz 62 0.174733 5 C s - 6 -0.149931 1 Na s 9 0.145901 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.708519D-01 Symmetry=b2 - MO Center= -1.5D-16, 1.0D-13, 5.5D-01, r^2= 1.0D+01 + 66 1.736376 5 C s 76 -1.432408 6 H s + 78 -1.432408 7 H s 69 0.813072 5 C pz + 10 0.317016 1 Na s 65 0.260303 5 C pz + 13 0.212105 1 Na pz 62 0.174734 5 C s + 6 -0.149924 1 Na s 9 0.145904 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.708513D-01 Symmetry=b2 + MO Center= 5.7D-16, 1.2D-15, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.186684 6 H s 78 -1.186684 7 H s - 68 1.089627 5 C py 8 0.946179 1 Na py - 12 -0.542474 1 Na py 64 0.309206 5 C py - 4 -0.148617 1 Na py 54 -0.140167 4 C py - 50 0.106550 4 C py 24 0.079336 2 O s - - Vector 30 Occ=0.000000D+00 E= 1.778281D-01 Symmetry=b1 - MO Center= 1.8D-15, 1.1D-15, -2.0D+00, r^2= 7.8D+00 + 76 1.186708 6 H s 78 -1.186708 7 H s + 68 1.089646 5 C py 8 0.946149 1 Na py + 12 -0.542456 1 Na py 64 0.309213 5 C py + 4 -0.148612 1 Na py 54 -0.140160 4 C py + 50 0.106556 4 C py 24 0.079343 2 O s + + Vector 30 Occ=0.000000D+00 E= 1.778282D-01 Symmetry=b1 + MO Center= -4.8D-15, 8.8D-17, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381336 1 Na px 11 -0.862149 1 Na px - 3 -0.222578 1 Na px 25 -0.094881 2 O px - 39 -0.094881 3 O px 21 -0.090952 2 O px - 35 -0.090952 3 O px 53 0.055678 4 C px - 63 0.041329 5 C px 49 0.026631 4 C px - - Vector 31 Occ=0.000000D+00 E= 2.016477D-01 Symmetry=b2 - MO Center= 5.8D-30, 2.2D-14, -1.1D-01, r^2= 1.1D+01 + 7 1.381338 1 Na px 11 -0.862150 1 Na px + 3 -0.222578 1 Na px 25 -0.094878 2 O px + 39 -0.094878 3 O px 21 -0.090949 2 O px + 35 -0.090949 3 O px 53 0.055667 4 C px + 63 0.041332 5 C px 49 0.026624 4 C px + + Vector 31 Occ=0.000000D+00 E= 2.016479D-01 Symmetry=b2 + MO Center= 9.2D-17, 1.7D-15, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.136109 6 H s 78 1.136109 7 H s - 8 1.089491 1 Na py 68 -1.015679 5 C py - 12 -0.655197 1 Na py 64 -0.300074 5 C py - 54 0.182486 4 C py 4 -0.164357 1 Na py - 24 0.156615 2 O s 38 -0.156615 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.365615D-01 Symmetry=a1 - MO Center= -5.6D-16, -7.6D-15, -1.2D+00, r^2= 8.0D+00 + 76 -1.136069 6 H s 78 1.136069 7 H s + 8 1.089521 1 Na py 68 -1.015639 5 C py + 12 -0.655211 1 Na py 64 -0.300065 5 C py + 54 0.182472 4 C py 4 -0.164361 1 Na py + 24 0.156614 2 O s 38 -0.156614 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.365620D-01 Symmetry=a1 + MO Center= 3.8D-16, -2.5D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.525015 1 Na pz 66 -1.143916 5 C s - 52 1.028406 4 C s 6 0.929200 1 Na s - 13 -0.770616 1 Na pz 55 0.725584 4 C pz - 69 0.673667 5 C pz 10 -0.540311 1 Na s - 24 -0.320347 2 O s 38 -0.320347 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.869157D-01 Symmetry=a1 - MO Center= 4.7D-17, 3.6D-16, 1.2D+00, r^2= 4.6D+00 + 9 1.525007 1 Na pz 66 -1.143961 5 C s + 52 1.028495 4 C s 6 0.929221 1 Na s + 13 -0.770614 1 Na pz 55 0.725613 4 C pz + 69 0.673715 5 C pz 10 -0.540328 1 Na s + 24 -0.320368 2 O s 38 -0.320368 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.869135D-01 Symmetry=a1 + MO Center= 1.6D-16, 9.4D-16, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.094877 4 C s 69 1.977730 5 C pz - 66 -1.700346 5 C s 55 1.184627 4 C pz - 9 -0.529187 1 Na pz 27 -0.353965 2 O pz - 41 -0.353965 3 O pz 24 -0.304698 2 O s - 38 -0.304698 3 O s 6 -0.292979 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.722601D-01 Symmetry=a1 - MO Center= -2.1D-16, -7.9D-14, -3.5D-02, r^2= 3.8D+00 + 52 3.094846 4 C s 69 1.977670 5 C pz + 66 -1.700258 5 C s 55 1.184541 4 C pz + 9 -0.529243 1 Na pz 27 -0.353963 2 O pz + 41 -0.353963 3 O pz 24 -0.304703 2 O s + 38 -0.304703 3 O s 6 -0.293016 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.722536D-01 Symmetry=a1 + MO Center= 8.1D-17, 6.2D-17, -3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.971282 4 C pz 52 -1.351054 4 C s - 66 -1.078721 5 C s 69 1.036875 5 C pz - 24 1.025415 2 O s 38 1.025415 3 O s - 26 0.758726 2 O py 40 -0.758726 3 O py - 51 0.418039 4 C pz 10 0.296527 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.839163D-01 Symmetry=b2 - MO Center= -1.2D-16, 9.0D-14, 6.0D-01, r^2= 4.8D+00 + 55 1.971315 4 C pz 52 -1.350838 4 C s + 66 -1.078800 5 C s 69 1.036984 5 C pz + 24 1.025359 2 O s 38 1.025359 3 O s + 26 0.758712 2 O py 40 -0.758712 3 O py + 51 0.418078 4 C pz 10 0.296523 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.839139D-01 Symmetry=b2 + MO Center= -1.6D-16, -3.9D-15, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.596370 4 C py 24 1.561270 2 O s - 38 -1.561270 3 O s 68 -1.013772 5 C py - 76 -0.790686 6 H s 78 0.790686 7 H s - 26 0.496896 2 O py 40 0.496896 3 O py - 27 0.465646 2 O pz 41 -0.465646 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135567D-01 Symmetry=a2 - MO Center= 2.5D-16, -3.5D-16, -2.0D+00, r^2= 2.8D+00 + 54 2.596331 4 C py 24 1.561237 2 O s + 38 -1.561237 3 O s 68 -1.013778 5 C py + 76 -0.790703 6 H s 78 0.790703 7 H s + 26 0.496900 2 O py 40 0.496900 3 O py + 27 0.465642 2 O pz 41 -0.465642 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.135571D-01 Symmetry=a2 + MO Center= -7.1D-16, -3.8D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997264 1 Na d -2 21 0.093908 2 O px - 35 -0.093908 3 O px - - Vector 37 Occ=0.000000D+00 E= 4.176394D-01 Symmetry=b1 - MO Center= 1.0D-15, 2.7D-15, -1.8D+00, r^2= 3.1D+00 + 14 0.997265 1 Na d -2 21 0.093910 2 O px + 35 -0.093910 3 O px + + Vector 37 Occ=0.000000D+00 E= 4.176402D-01 Symmetry=b1 + MO Center= 1.4D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961429 1 Na d 1 53 -0.254952 4 C px - 49 0.222468 4 C px 21 0.138881 2 O px - 35 0.138881 3 O px 25 0.100900 2 O px - 39 0.100900 3 O px 67 0.058001 5 C px + 17 0.961431 1 Na d 1 53 -0.254944 4 C px + 49 0.222470 4 C px 21 0.138881 2 O px + 35 0.138881 3 O px 25 0.100902 2 O px + 39 0.100902 3 O px 67 0.057998 5 C px 31 -0.028938 2 O d 1 45 -0.028938 3 O d 1 - - Vector 38 Occ=0.000000D+00 E= 4.204103D-01 Symmetry=a1 - MO Center= -1.4D-16, -7.6D-15, -1.6D+00, r^2= 4.2D+00 + + Vector 38 Occ=0.000000D+00 E= 4.204098D-01 Symmetry=a1 + MO Center= 1.3D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921112 1 Na d 2 55 0.760941 4 C pz - 69 0.697294 5 C pz 66 -0.563015 5 C s - 24 0.336953 2 O s 38 0.336953 3 O s - 51 0.261230 4 C pz 26 0.253265 2 O py - 40 -0.253265 3 O py 16 0.239737 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.375454D-01 Symmetry=b2 - MO Center= 8.8D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00 + 18 0.921122 1 Na d 2 55 0.760828 4 C pz + 69 0.697259 5 C pz 66 -0.562973 5 C s + 24 0.336871 2 O s 38 0.336871 3 O s + 51 0.261211 4 C pz 26 0.253208 2 O py + 40 -0.253208 3 O py 16 0.239759 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.375483D-01 Symmetry=b2 + MO Center= 1.1D-17, -1.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155894 1 Na d -1 54 -1.038206 4 C py - 8 0.408177 1 Na py 27 -0.408308 2 O pz - 41 0.408308 3 O pz 24 -0.278513 2 O s - 38 0.278513 3 O s 23 -0.247178 2 O pz - 37 0.247178 3 O pz 76 0.239418 6 H s - - Vector 40 Occ=0.000000D+00 E= 5.616587D-01 Symmetry=a1 - MO Center= -1.4D-16, 3.2D-14, -1.2D+00, r^2= 4.2D+00 + 15 1.155909 1 Na d -1 54 -1.038094 4 C py + 8 0.408200 1 Na py 27 -0.408305 2 O pz + 41 0.408305 3 O pz 24 -0.278439 2 O s + 38 0.278439 3 O s 23 -0.247180 2 O pz + 37 0.247180 3 O pz 76 0.239412 6 H s + + Vector 40 Occ=0.000000D+00 E= 5.616606D-01 Symmetry=a1 + MO Center= 8.7D-17, 3.2D-14, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.104446 1 Na d 0 9 0.953791 1 Na pz - 6 0.720623 1 Na s 69 0.700694 5 C pz - 55 0.528601 4 C pz 48 -0.409715 4 C s - 18 -0.360944 1 Na d 2 27 0.299068 2 O pz - 41 0.299068 3 O pz 66 -0.280641 5 C s - - Vector 41 Occ=0.000000D+00 E= 5.911405D-01 Symmetry=b1 - MO Center= -9.1D-18, -2.3D-16, 1.5D+00, r^2= 2.8D+00 + 16 1.104449 1 Na d 0 9 0.953818 1 Na pz + 6 0.720662 1 Na s 69 0.700742 5 C pz + 55 0.528613 4 C pz 48 -0.409736 4 C s + 18 -0.360955 1 Na d 2 27 0.299063 2 O pz + 41 0.299063 3 O pz 66 -0.280667 5 C s + + Vector 41 Occ=0.000000D+00 E= 5.911402D-01 Symmetry=b1 + MO Center= -9.7D-17, 4.8D-17, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.886943 5 C px 67 -0.697741 5 C px - 53 -0.686071 4 C px 49 0.574241 4 C px - 17 -0.197665 1 Na d 1 11 0.144359 1 Na px - 25 0.063473 2 O px 39 0.063473 3 O px + 63 0.886950 5 C px 67 -0.697754 5 C px + 53 -0.686054 4 C px 49 0.574233 4 C px + 17 -0.197663 1 Na d 1 11 0.144359 1 Na px + 25 0.063470 2 O px 39 0.063470 3 O px 21 0.063106 2 O px 35 0.063106 3 O px - - Vector 42 Occ=0.000000D+00 E= 5.967651D-01 Symmetry=a1 - MO Center= -9.4D-17, 4.6D-15, 1.8D+00, r^2= 2.4D+00 + + Vector 42 Occ=0.000000D+00 E= 5.967633D-01 Symmetry=a1 + MO Center= -4.5D-15, 5.1D-15, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.470995 5 C pz 52 0.981417 4 C s - 65 -0.851502 5 C pz 55 0.629685 4 C pz - 51 -0.588759 4 C pz 75 -0.297313 6 H s - 77 -0.297313 7 H s 66 -0.193737 5 C s - 76 -0.165702 6 H s 78 -0.165702 7 H s - - Vector 43 Occ=0.000000D+00 E= 6.428890D-01 Symmetry=b2 - MO Center= -1.2D-16, 1.7D-14, 6.2D-01, r^2= 1.7D+00 + 69 1.470994 5 C pz 52 0.981328 4 C s + 65 -0.851506 5 C pz 55 0.629700 4 C pz + 51 -0.588753 4 C pz 75 -0.297303 6 H s + 77 -0.297303 7 H s 66 -0.193754 5 C s + 76 -0.165706 6 H s 78 -0.165706 7 H s + + Vector 43 Occ=0.000000D+00 E= 6.428796D-01 Symmetry=b2 + MO Center= -1.7D-16, 1.4D-14, 6.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.231523 4 C py 50 -1.048069 4 C py - 24 0.448981 2 O s 38 -0.448981 3 O s - 22 -0.252960 2 O py 36 -0.252960 3 O py - 68 0.214468 5 C py 76 0.200462 6 H s - 78 -0.200462 7 H s 57 -0.132545 4 C d -1 - - Vector 44 Occ=0.000000D+00 E= 6.778758D-01 Symmetry=b1 - MO Center= -1.9D-16, -5.4D-16, 1.2D+00, r^2= 3.4D+00 + 54 1.231600 4 C py 50 -1.048062 4 C py + 24 0.449016 2 O s 38 -0.449016 3 O s + 22 -0.252959 2 O py 36 -0.252959 3 O py + 68 0.214454 5 C py 76 0.200437 6 H s + 78 -0.200437 7 H s 57 -0.132539 4 C d -1 + + Vector 44 Occ=0.000000D+00 E= 6.778767D-01 Symmetry=b1 + MO Center= 4.7D-15, -1.2D-16, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.526257 4 C px 67 -1.114723 5 C px - 49 -0.791632 4 C px 63 0.647559 5 C px - 17 0.331753 1 Na d 1 25 -0.198947 2 O px - 39 -0.198947 3 O px 7 -0.172048 1 Na px - 59 -0.044982 4 C d 1 28 -0.043133 2 O d -2 - - Vector 45 Occ=0.000000D+00 E= 7.008201D-01 Symmetry=a1 - MO Center= -5.4D-17, -2.3D-14, 1.3D+00, r^2= 3.3D+00 + 53 1.526265 4 C px 67 -1.114716 5 C px + 49 -0.791641 4 C px 63 0.647548 5 C px + 17 0.331758 1 Na d 1 25 -0.198946 2 O px + 39 -0.198946 3 O px 7 -0.172053 1 Na px + 59 -0.044983 4 C d 1 28 -0.043132 2 O d -2 + + Vector 45 Occ=0.000000D+00 E= 7.008184D-01 Symmetry=a1 + MO Center= -3.0D-16, -2.2D-14, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.513006 4 C s 48 -1.017828 4 C s - 66 0.864586 5 C s 62 -0.841758 5 C s - 75 -0.436585 6 H s 77 -0.436585 7 H s - 65 0.287709 5 C pz 16 -0.284771 1 Na d 0 - 10 -0.275173 1 Na s 13 -0.249473 1 Na pz - - Vector 46 Occ=0.000000D+00 E= 8.412194D-01 Symmetry=b2 - MO Center= 2.8D-19, 3.8D-15, 2.0D+00, r^2= 3.0D+00 + 52 1.513060 4 C s 48 -1.017824 4 C s + 66 0.864577 5 C s 62 -0.841762 5 C s + 75 -0.436588 6 H s 77 -0.436588 7 H s + 65 0.287695 5 C pz 16 -0.284779 1 Na d 0 + 10 -0.275178 1 Na s 13 -0.249476 1 Na pz + + Vector 46 Occ=0.000000D+00 E= 8.412186D-01 Symmetry=b2 + MO Center= 7.0D-18, 2.5D-14, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 3.571824 5 C py 54 -2.504085 4 C py - 76 1.963574 6 H s 78 -1.963574 7 H s - 64 -1.160491 5 C py 24 -1.109831 2 O s - 38 1.109831 3 O s 27 -0.401728 2 O pz - 41 0.401728 3 O pz 26 -0.336868 2 O py - - Vector 47 Occ=0.000000D+00 E= 8.969560D-01 Symmetry=a1 - MO Center= 8.5D-17, 1.2D-13, 5.2D-01, r^2= 4.3D+00 + 68 3.571817 5 C py 54 -2.504075 4 C py + 76 1.963580 6 H s 78 -1.963580 7 H s + 64 -1.160491 5 C py 24 -1.109815 2 O s + 38 1.109815 3 O s 27 -0.401728 2 O pz + 41 0.401728 3 O pz 26 -0.336867 2 O py + + Vector 47 Occ=0.000000D+00 E= 8.969603D-01 Symmetry=a1 + MO Center= 1.6D-16, 3.0D-15, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.581463 4 C s 55 -2.271947 4 C pz - 9 -1.215250 1 Na pz 48 -1.160983 4 C s - 24 -1.136796 2 O s 38 -1.136796 3 O s - 6 -0.991454 1 Na s 16 -0.795248 1 Na d 0 - 66 0.701972 5 C s 26 -0.569988 2 O py - - Vector 48 Occ=0.000000D+00 E= 9.409554D-01 Symmetry=b2 - MO Center= 2.0D-15, -8.6D-13, 7.2D-01, r^2= 5.0D+00 + 52 3.581502 4 C s 55 -2.271892 4 C pz + 9 -1.215284 1 Na pz 48 -1.161005 4 C s + 24 -1.136758 2 O s 38 -1.136758 3 O s + 6 -0.991491 1 Na s 16 -0.795258 1 Na d 0 + 66 0.702014 5 C s 26 -0.569979 2 O py + + Vector 48 Occ=0.000000D+00 E= 9.409578D-01 Symmetry=b2 + MO Center= 1.6D-15, -6.3D-13, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 1.770014 4 C py 26 0.919359 2 O py - 40 0.919359 3 O py 24 0.808956 2 O s - 38 -0.808956 3 O s 68 -0.688426 5 C py - 75 -0.537191 6 H s 77 0.537191 7 H s - 27 0.499387 2 O pz 41 -0.499387 3 O pz - - Vector 49 Occ=0.000000D+00 E= 9.461166D-01 Symmetry=a1 - MO Center= 9.1D-18, 7.6D-13, 1.3D+00, r^2= 4.9D+00 + 54 1.770056 4 C py 26 0.919354 2 O py + 40 0.919354 3 O py 24 0.808946 2 O s + 38 -0.808946 3 O s 68 -0.688479 5 C py + 75 -0.537194 6 H s 77 0.537194 7 H s + 27 0.499385 2 O pz 41 -0.499385 3 O pz + + Vector 49 Occ=0.000000D+00 E= 9.461156D-01 Symmetry=a1 + MO Center= 4.0D-17, 6.0D-13, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 3.222842 4 C pz 69 1.586301 5 C pz - 76 -1.037703 6 H s 78 -1.037703 7 H s - 9 0.955444 1 Na pz 62 -0.918722 5 C s - 6 0.866130 1 Na s 16 0.667791 1 Na d 0 - 51 -0.601493 4 C pz 75 0.515432 6 H s - - Vector 50 Occ=0.000000D+00 E= 9.611162D-01 Symmetry=a1 - MO Center= 5.0D-17, 9.5D-15, 2.6D-01, r^2= 4.5D+00 + 55 3.222965 4 C pz 69 1.586329 5 C pz + 76 -1.037646 6 H s 78 -1.037646 7 H s + 9 0.955531 1 Na pz 62 -0.918638 5 C s + 6 0.866224 1 Na s 16 0.667839 1 Na d 0 + 51 -0.601524 4 C pz 75 0.515415 6 H s + + Vector 50 Occ=0.000000D+00 E= 9.611164D-01 Symmetry=a1 + MO Center= -1.1D-16, 7.5D-15, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.272560 4 C s 66 -1.828937 5 C s - 26 -1.125676 2 O py 40 1.125676 3 O py - 62 0.819970 5 C s 24 -0.584655 2 O s - 38 -0.584655 3 O s 22 0.572975 2 O py - 36 -0.572975 3 O py 76 0.491479 6 H s - - Vector 51 Occ=0.000000D+00 E= 9.912155D-01 Symmetry=a2 - MO Center= -2.0D-15, -1.3D-14, -1.5D-02, r^2= 2.7D+00 + 52 2.272576 4 C s 66 -1.828951 5 C s + 26 -1.125681 2 O py 40 1.125681 3 O py + 62 0.820047 5 C s 24 -0.584678 2 O s + 38 -0.584678 3 O s 22 0.572966 2 O py + 36 -0.572966 3 O py 76 0.491549 6 H s + + Vector 51 Occ=0.000000D+00 E= 9.912153D-01 Symmetry=a2 + MO Center= -1.5D-15, -1.3D-15, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.801429 2 O px 39 -0.801429 3 O px - 21 -0.680192 2 O px 35 0.680192 3 O px - 14 0.212909 1 Na d -2 70 -0.045379 5 C d -2 - 28 -0.031948 2 O d -2 42 -0.031948 3 O d -2 - - Vector 52 Occ=0.000000D+00 E= 1.084446D+00 Symmetry=b2 - MO Center= -4.9D-17, 5.2D-14, 9.1D-01, r^2= 3.7D+00 + 25 0.801427 2 O px 39 -0.801427 3 O px + 21 -0.680193 2 O px 35 0.680193 3 O px + 14 0.212913 1 Na d -2 70 -0.045379 5 C d -2 + 28 -0.031946 2 O d -2 42 -0.031946 3 O d -2 + + Vector 52 Occ=0.000000D+00 E= 1.084445D+00 Symmetry=b2 + MO Center= -3.5D-18, 6.3D-15, 9.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.378727 4 C py 68 -1.752891 5 C py - 24 0.914497 2 O s 38 -0.914497 3 O s - 75 -0.613059 6 H s 77 0.613059 7 H s - 26 -0.465647 2 O py 40 -0.465647 3 O py - 22 0.405848 2 O py 36 0.405848 3 O py - - Vector 53 Occ=0.000000D+00 E= 1.107443D+00 Symmetry=a1 - MO Center= -1.7D-16, -7.1D-14, 1.3D+00, r^2= 3.8D+00 + 54 2.378710 4 C py 68 -1.752885 5 C py + 24 0.914486 2 O s 38 -0.914486 3 O s + 75 -0.613053 6 H s 77 0.613053 7 H s + 26 -0.465645 2 O py 40 -0.465645 3 O py + 22 0.405851 2 O py 36 0.405851 3 O py + + Vector 53 Occ=0.000000D+00 E= 1.107440D+00 Symmetry=a1 + MO Center= -4.8D-17, -8.7D-15, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.544372 5 C s 55 -4.736099 4 C pz - 52 -3.342177 4 C s 69 -1.888552 5 C pz - 62 -1.564827 5 C s 48 1.028830 4 C s - 9 -0.800041 1 Na pz 6 -0.738425 1 Na s - 76 -0.638332 6 H s 78 -0.638332 7 H s - - Vector 54 Occ=0.000000D+00 E= 1.117389D+00 Symmetry=b1 - MO Center= 1.2D-16, 1.4D-14, -2.8D-02, r^2= 3.0D+00 + 66 6.544337 5 C s 55 -4.736054 4 C pz + 52 -3.342084 4 C s 69 -1.888534 5 C pz + 62 -1.564836 5 C s 48 1.028816 4 C s + 9 -0.800063 1 Na pz 6 -0.738454 1 Na s + 76 -0.638334 6 H s 78 -0.638334 7 H s + + Vector 54 Occ=0.000000D+00 E= 1.117387D+00 Symmetry=b1 + MO Center= -3.2D-15, 1.1D-15, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.059189 2 O px 39 1.059189 3 O px - 53 -0.829686 4 C px 21 -0.664903 2 O px - 35 -0.664903 3 O px 17 0.258207 1 Na d 1 - 7 -0.197026 1 Na px 67 0.144225 5 C px - 49 0.112334 4 C px 28 -0.061903 2 O d -2 - - Vector 55 Occ=0.000000D+00 E= 1.182986D+00 Symmetry=a1 - MO Center= 1.0D-17, -1.9D-14, 1.8D-01, r^2= 3.5D+00 + 25 1.059183 2 O px 39 1.059183 3 O px + 53 -0.829666 4 C px 21 -0.664903 2 O px + 35 -0.664903 3 O px 17 0.258208 1 Na d 1 + 7 -0.197029 1 Na px 67 0.144220 5 C px + 49 0.112332 4 C px 28 -0.061904 2 O d -2 + + Vector 55 Occ=0.000000D+00 E= 1.182985D+00 Symmetry=a1 + MO Center= 5.8D-16, -4.9D-15, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.763776 4 C s 27 -1.245693 2 O pz - 41 -1.245693 3 O pz 6 -0.903692 1 Na s - 9 -0.869610 1 Na pz 24 -0.695026 2 O s - 38 -0.695026 3 O s 55 -0.612536 4 C pz - 23 0.605449 2 O pz 37 0.605449 3 O pz - - Vector 56 Occ=0.000000D+00 E= 1.328416D+00 Symmetry=b2 - MO Center= -7.1D-17, 1.9D-14, -1.1D-01, r^2= 3.8D+00 + 52 1.763858 4 C s 27 -1.245699 2 O pz + 41 -1.245699 3 O pz 6 -0.903669 1 Na s + 9 -0.869573 1 Na pz 24 -0.694978 2 O s + 38 -0.694978 3 O s 55 -0.612351 4 C pz + 23 0.605452 2 O pz 37 0.605452 3 O pz + + Vector 56 Occ=0.000000D+00 E= 1.328415D+00 Symmetry=b2 + MO Center= -6.0D-17, -2.7D-15, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.412442 2 O pz 41 -1.412442 3 O pz - 54 1.142436 4 C py 8 -0.697355 1 Na py - 15 -0.667416 1 Na d -1 23 -0.650674 2 O pz - 37 0.650674 3 O pz 68 0.615894 5 C py - 24 0.430386 2 O s 38 -0.430386 3 O s - + 27 1.412456 2 O pz 41 -1.412456 3 O pz + 54 1.142487 4 C py 8 -0.697378 1 Na py + 15 -0.667427 1 Na d -1 23 -0.650674 2 O pz + 37 0.650674 3 O pz 68 0.615855 5 C py + 24 0.430393 2 O s 38 -0.430393 3 O s + Vector 57 Occ=0.000000D+00 E= 1.398282D+00 Symmetry=b1 - MO Center= 4.3D-17, 9.5D-14, 9.3D-01, r^2= 1.6D+00 + MO Center= 5.2D-17, 9.6D-14, 9.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.626481 4 C d 1 73 -0.500598 5 C d 1 - 53 0.248462 4 C px 28 0.236583 2 O d -2 - 42 -0.236583 3 O d -2 17 0.123589 1 Na d 1 - 63 0.122203 5 C px 49 -0.101378 4 C px - 25 -0.099895 2 O px 39 -0.099895 3 O px - - Vector 58 Occ=0.000000D+00 E= 1.446784D+00 Symmetry=a2 - MO Center= 2.1D-16, -3.4D-14, 3.6D-01, r^2= 1.5D+00 + 59 0.626482 4 C d 1 73 -0.500601 5 C d 1 + 53 0.248455 4 C px 28 0.236581 2 O d -2 + 42 -0.236581 3 O d -2 17 0.123592 1 Na d 1 + 63 0.122204 5 C px 49 -0.101375 4 C px + 25 -0.099889 2 O px 39 -0.099889 3 O px + + Vector 58 Occ=0.000000D+00 E= 1.446781D+00 Symmetry=a2 + MO Center= 5.3D-17, -3.3D-14, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.605179 4 C d -2 28 -0.291160 2 O d -2 - 42 -0.291160 3 O d -2 31 0.261622 2 O d 1 - 45 -0.261622 3 O d 1 70 0.216714 5 C d -2 - 25 0.136928 2 O px 39 -0.136928 3 O px - 14 0.084417 1 Na d -2 21 0.055275 2 O px - - Vector 59 Occ=0.000000D+00 E= 1.711102D+00 Symmetry=a2 - MO Center= 1.2D-16, 4.6D-15, 1.9D+00, r^2= 9.2D-01 + 56 0.605182 4 C d -2 28 -0.291165 2 O d -2 + 42 -0.291165 3 O d -2 31 0.261618 2 O d 1 + 45 -0.261618 3 O d 1 70 0.216711 5 C d -2 + 25 0.136935 2 O px 39 -0.136935 3 O px + 14 0.084419 1 Na d -2 21 0.055267 2 O px + + Vector 59 Occ=0.000000D+00 E= 1.711100D+00 Symmetry=a2 + MO Center= 2.5D-17, 5.3D-15, 1.9D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.969505 5 C d -2 28 0.128487 2 O d -2 - 42 0.128487 3 O d -2 31 -0.082075 2 O d 1 - 45 0.082075 3 O d 1 56 -0.071532 4 C d -2 - 21 -0.052055 2 O px 35 0.052055 3 O px - 25 0.046091 2 O px 39 -0.046091 3 O px - - Vector 60 Occ=0.000000D+00 E= 1.736382D+00 Symmetry=a1 - MO Center= 1.4D-16, -4.4D-14, -2.2D-01, r^2= 2.8D+00 + 70 0.969505 5 C d -2 28 0.128488 2 O d -2 + 42 0.128488 3 O d -2 31 -0.082072 2 O d 1 + 45 0.082072 3 O d 1 56 -0.071531 4 C d -2 + 21 -0.052054 2 O px 35 0.052054 3 O px + 25 0.046090 2 O px 39 -0.046090 3 O px + + Vector 60 Occ=0.000000D+00 E= 1.736380D+00 Symmetry=a1 + MO Center= 1.1D-16, -6.6D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.539238 2 O s 38 2.539238 3 O s - 55 1.604133 4 C pz 20 -1.146300 2 O s - 34 -1.146300 3 O s 52 -1.072957 4 C s - 26 0.939470 2 O py 40 -0.939470 3 O py - 9 -0.853929 1 Na pz 6 -0.807618 1 Na s - + 24 2.539275 2 O s 38 2.539275 3 O s + 55 1.603940 4 C pz 20 -1.146340 2 O s + 34 -1.146340 3 O s 52 -1.073155 4 C s + 26 0.939479 2 O py 40 -0.939479 3 O py + 9 -0.853953 1 Na pz 6 -0.807649 1 Na s + Vector 61 Occ=0.000000D+00 E= 1.778688D+00 Symmetry=a1 - MO Center= 3.6D-17, 7.5D-14, 6.5D-01, r^2= 2.0D+00 + MO Center= -2.2D-17, 9.1D-14, 6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.541876 4 C s 66 -1.340875 5 C s - 55 1.061214 4 C pz 24 -0.762185 2 O s - 38 -0.762185 3 O s 48 -0.638032 4 C s - 27 -0.461648 2 O pz 41 -0.461648 3 O pz - 58 0.441784 4 C d 0 20 0.393701 2 O s - - Vector 62 Occ=0.000000D+00 E= 1.834780D+00 Symmetry=b2 - MO Center= -1.0D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 + 52 2.541691 4 C s 66 -1.340950 5 C s + 55 1.061436 4 C pz 24 -0.761870 2 O s + 38 -0.761870 3 O s 48 -0.638072 4 C s + 27 -0.461681 2 O pz 41 -0.461681 3 O pz + 58 0.441812 4 C d 0 20 0.393572 2 O s + + Vector 62 Occ=0.000000D+00 E= 1.834774D+00 Symmetry=b2 + MO Center= 3.6D-17, 2.1D-13, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.556771 2 O d 0 44 -0.556771 3 O d 0 - 57 -0.483051 4 C d -1 68 0.474562 5 C py - 24 0.382712 2 O s 38 -0.382712 3 O s - 22 0.278282 2 O py 36 0.278282 3 O py - 15 0.259528 1 Na d -1 8 0.224652 1 Na py - - Vector 63 Occ=0.000000D+00 E= 1.861745D+00 Symmetry=a2 - MO Center= 9.8D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 + 30 0.556769 2 O d 0 44 -0.556769 3 O d 0 + 57 -0.483040 4 C d -1 68 0.474726 5 C py + 24 0.382355 2 O s 38 -0.382355 3 O s + 22 0.278295 2 O py 36 0.278295 3 O py + 15 0.259501 1 Na d -1 8 0.224638 1 Na py + + Vector 63 Occ=0.000000D+00 E= 1.861744D+00 Symmetry=a2 + MO Center= 9.5D-16, 3.6D-12, -3.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.547611 2 O d 1 45 -0.547611 3 O d 1 - 28 0.451995 2 O d -2 42 0.451995 3 O d -2 - 14 0.112616 1 Na d -2 25 0.079152 2 O px - 39 -0.079152 3 O px 21 -0.052282 2 O px - 35 0.052282 3 O px 70 -0.031739 5 C d -2 - - Vector 64 Occ=0.000000D+00 E= 1.872806D+00 Symmetry=b1 - MO Center= -2.0D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 + 31 0.547615 2 O d 1 45 -0.547615 3 O d 1 + 28 0.451990 2 O d -2 42 0.451990 3 O d -2 + 14 0.112621 1 Na d -2 25 0.079152 2 O px + 39 -0.079152 3 O px 21 -0.052281 2 O px + 35 0.052281 3 O px 70 -0.031740 5 C d -2 + + Vector 64 Occ=0.000000D+00 E= 1.872808D+00 Symmetry=b1 + MO Center= -5.1D-17, -3.6D-12, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.618591 2 O d 1 45 0.618591 3 O d 1 - 73 0.406040 5 C d 1 28 0.213376 2 O d -2 - 42 -0.213376 3 O d -2 17 0.188634 1 Na d 1 - 67 0.126891 5 C px 7 -0.124909 1 Na px - 59 0.100252 4 C d 1 53 -0.095058 4 C px - - Vector 65 Occ=0.000000D+00 E= 1.898926D+00 Symmetry=b2 - MO Center= -8.7D-16, 2.9D-14, 7.9D-02, r^2= 2.5D+00 + 31 0.618594 2 O d 1 45 0.618594 3 O d 1 + 73 0.406029 5 C d 1 28 0.213377 2 O d -2 + 42 -0.213377 3 O d -2 17 0.188639 1 Na d 1 + 67 0.126886 5 C px 7 -0.124914 1 Na px + 59 0.100257 4 C d 1 53 -0.095049 4 C px + + Vector 65 Occ=0.000000D+00 E= 1.898917D+00 Symmetry=b2 + MO Center= -8.9D-16, 5.7D-14, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 3.357047 4 C py 24 3.171892 2 O s - 38 -3.171892 3 O s 68 -1.536737 5 C py - 20 -1.133738 2 O s 34 1.133738 3 O s - 26 0.743132 2 O py 40 0.743132 3 O py - 76 -0.527673 6 H s 78 0.527673 7 H s - - Vector 66 Occ=0.000000D+00 E= 1.953747D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.0D-13, 3.5D-01, r^2= 2.4D+00 + 54 3.356899 4 C py 24 3.171820 2 O s + 38 -3.171820 3 O s 68 -1.536618 5 C py + 20 -1.133724 2 O s 34 1.133724 3 O s + 26 0.743114 2 O py 40 0.743114 3 O py + 76 -0.527631 6 H s 78 0.527631 7 H s + + Vector 66 Occ=0.000000D+00 E= 1.953742D+00 Symmetry=a1 + MO Center= 1.6D-16, -2.5D-14, 3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 2.212827 4 C pz 52 -1.871678 4 C s - 24 0.986422 2 O s 38 0.986422 3 O s - 66 -0.889717 5 C s 9 0.789479 1 Na pz - 6 0.730014 1 Na s 30 -0.508570 2 O d 0 - 44 -0.508570 3 O d 0 26 0.499605 2 O py - - Vector 67 Occ=0.000000D+00 E= 2.000878D+00 Symmetry=b2 - MO Center= -7.3D-18, -1.6D-14, 3.3D-01, r^2= 2.3D+00 + 55 2.212819 4 C pz 52 -1.871703 4 C s + 24 0.986409 2 O s 38 0.986409 3 O s + 66 -0.889704 5 C s 9 0.789492 1 Na pz + 6 0.730031 1 Na s 30 -0.508569 2 O d 0 + 44 -0.508569 3 O d 0 26 0.499606 2 O py + + Vector 67 Occ=0.000000D+00 E= 2.000871D+00 Symmetry=b2 + MO Center= 1.1D-17, -1.2D-13, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.365462 4 C py 24 1.511082 2 O s - 38 -1.511082 3 O s 68 -0.954759 5 C py - 27 0.622787 2 O pz 41 -0.622787 3 O pz - 32 0.462724 2 O d 2 46 -0.462724 3 O d 2 - 71 0.415669 5 C d -1 57 -0.409651 4 C d -1 - - Vector 68 Occ=0.000000D+00 E= 2.079975D+00 Symmetry=a1 - MO Center= 7.2D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 + 54 2.365605 4 C py 24 1.511194 2 O s + 38 -1.511194 3 O s 68 -0.954852 5 C py + 27 0.622805 2 O pz 41 -0.622805 3 O pz + 32 0.462728 2 O d 2 46 -0.462728 3 O d 2 + 71 0.415666 5 C d -1 57 -0.409648 4 C d -1 + + Vector 68 Occ=0.000000D+00 E= 2.079969D+00 Symmetry=a1 + MO Center= 6.6D-17, -1.1D-13, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.402962 5 C s 55 -0.839437 4 C pz - 74 -0.693839 5 C d 2 24 -0.559328 2 O s - 38 -0.559328 3 O s 62 -0.463185 5 C s - 60 -0.410261 4 C d 2 69 -0.402309 5 C pz - 75 -0.365346 6 H s 77 -0.365346 7 H s - - Vector 69 Occ=0.000000D+00 E= 2.096715D+00 Symmetry=b1 - MO Center= -1.8D-17, -2.2D-14, 8.7D-01, r^2= 2.3D+00 + 66 1.402925 5 C s 55 -0.839423 4 C pz + 74 -0.693830 5 C d 2 24 -0.559329 2 O s + 38 -0.559329 3 O s 62 -0.463178 5 C s + 60 -0.410270 4 C d 2 69 -0.402292 5 C pz + 75 -0.365342 6 H s 77 -0.365342 7 H s + + Vector 69 Occ=0.000000D+00 E= 2.096709D+00 Symmetry=b1 + MO Center= 1.3D-17, -2.3D-14, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.701625 5 C d 1 53 -0.602351 4 C px - 28 0.419139 2 O d -2 42 -0.419139 3 O d -2 - 31 -0.382448 2 O d 1 45 -0.382448 3 O d 1 - 25 0.326937 2 O px 39 0.326937 3 O px - 67 0.276162 5 C px 49 -0.243304 4 C px - - Vector 70 Occ=0.000000D+00 E= 2.119764D+00 Symmetry=b2 - MO Center= -4.3D-17, 1.7D-14, 1.4D+00, r^2= 2.4D+00 + 73 0.701624 5 C d 1 53 -0.602352 4 C px + 28 0.419144 2 O d -2 42 -0.419144 3 O d -2 + 31 -0.382443 2 O d 1 45 -0.382443 3 O d 1 + 25 0.326934 2 O px 39 0.326934 3 O px + 67 0.276163 5 C px 49 -0.243295 4 C px + + Vector 70 Occ=0.000000D+00 E= 2.119760D+00 Symmetry=b2 + MO Center= -4.4D-17, 2.3D-14, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.101350 4 C py 24 1.565107 2 O s - 38 -1.565107 3 O s 68 -1.350282 5 C py - 71 -0.762102 5 C d -1 75 -0.641228 6 H s - 77 0.641228 7 H s 20 -0.503637 2 O s - 34 0.503637 3 O s 27 0.473026 2 O pz - - Vector 71 Occ=0.000000D+00 E= 2.199113D+00 Symmetry=a1 - MO Center= 6.9D-17, -4.5D-14, 1.4D+00, r^2= 1.9D+00 + 54 2.101340 4 C py 24 1.565100 2 O s + 38 -1.565100 3 O s 68 -1.350277 5 C py + 71 -0.762095 5 C d -1 75 -0.641227 6 H s + 77 0.641227 7 H s 20 -0.503640 2 O s + 34 0.503640 3 O s 27 0.473020 2 O pz + + Vector 71 Occ=0.000000D+00 E= 2.199107D+00 Symmetry=a1 + MO Center= 6.1D-17, -4.8D-14, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.186018 4 C pz 69 0.742225 5 C pz - 74 -0.674470 5 C d 2 66 -0.594699 5 C s - 72 -0.564645 5 C d 0 24 0.499421 2 O s - 38 0.499421 3 O s 60 0.445712 4 C d 2 - 75 -0.371099 6 H s 77 -0.371099 7 H s - - Vector 72 Occ=0.000000D+00 E= 2.474794D+00 Symmetry=a1 - MO Center= 3.5D-16, -6.0D-16, 1.2D+00, r^2= 1.8D+00 + 55 1.185995 4 C pz 69 0.742216 5 C pz + 74 -0.674481 5 C d 2 66 -0.594654 5 C s + 72 -0.564635 5 C d 0 24 0.499419 2 O s + 38 0.499419 3 O s 60 0.445712 4 C d 2 + 75 -0.371104 6 H s 77 -0.371104 7 H s + + Vector 72 Occ=0.000000D+00 E= 2.474787D+00 Symmetry=a1 + MO Center= 3.2D-16, -1.0D-15, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 3.112178 5 C s 52 -2.482424 4 C s - 55 -2.249701 4 C pz 69 -1.455867 5 C pz - 72 0.862748 5 C d 0 60 0.612141 4 C d 2 - 58 -0.501642 4 C d 0 48 0.421671 4 C s - 51 -0.379570 4 C pz 65 -0.340618 5 C pz - - Vector 73 Occ=0.000000D+00 E= 2.506118D+00 Symmetry=b1 - MO Center= -2.4D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 + 66 3.112206 5 C s 52 -2.482420 4 C s + 55 -2.249728 4 C pz 69 -1.455880 5 C pz + 72 0.862753 5 C d 0 60 0.612123 4 C d 2 + 58 -0.501635 4 C d 0 48 0.421683 4 C s + 51 -0.379579 4 C pz 65 -0.340616 5 C pz + + Vector 73 Occ=0.000000D+00 E= 2.506106D+00 Symmetry=b1 + MO Center= -2.6D-16, -3.5D-14, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.891556 4 C d 1 28 -0.583661 2 O d -2 - 42 0.583661 3 O d -2 73 0.455791 5 C d 1 - 25 -0.283126 2 O px 39 -0.283126 3 O px - 53 0.209907 4 C px 49 0.184692 4 C px - 17 -0.068863 1 Na d 1 63 0.060598 5 C px - - Vector 74 Occ=0.000000D+00 E= 2.668539D+00 Symmetry=a2 - MO Center= 7.9D-17, -1.7D-15, 3.2D-01, r^2= 1.6D+00 + 59 0.891551 4 C d 1 28 -0.583653 2 O d -2 + 42 0.583653 3 O d -2 73 0.455799 5 C d 1 + 25 -0.283119 2 O px 39 -0.283119 3 O px + 53 0.209895 4 C px 49 0.184679 4 C px + 17 -0.068862 1 Na d 1 63 0.060598 5 C px + + Vector 74 Occ=0.000000D+00 E= 2.668525D+00 Symmetry=a2 + MO Center= 7.6D-17, -2.2D-15, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.035318 4 C d -2 28 0.548928 2 O d -2 - 42 0.548928 3 O d -2 31 -0.422539 2 O d 1 - 45 0.422539 3 O d 1 25 0.251575 2 O px - 39 -0.251575 3 O px 70 -0.112350 5 C d -2 - - Vector 75 Occ=0.000000D+00 E= 2.812805D+00 Symmetry=b2 - MO Center= -2.1D-17, 1.1D-13, 5.4D-01, r^2= 2.1D+00 + 56 1.035307 4 C d -2 28 0.548925 2 O d -2 + 42 0.548925 3 O d -2 31 -0.422534 2 O d 1 + 45 0.422534 3 O d 1 25 0.251572 2 O px + 39 -0.251572 3 O px 70 -0.112351 5 C d -2 + + Vector 75 Occ=0.000000D+00 E= 2.812784D+00 Symmetry=b2 + MO Center= -1.8D-17, 1.5D-13, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.295831 2 O s 38 -2.295831 3 O s - 54 2.121635 4 C py 27 0.913614 2 O pz - 41 -0.913614 3 O pz 50 0.864182 4 C py - 20 -0.838458 2 O s 34 0.838458 3 O s - 26 0.818968 2 O py 40 0.818968 3 O py - - Vector 76 Occ=0.000000D+00 E= 2.942002D+00 Symmetry=a1 - MO Center= -1.4D-17, -3.3D-13, 1.7D-01, r^2= 2.2D+00 + 24 2.295782 2 O s 38 -2.295782 3 O s + 54 2.121618 4 C py 27 0.913601 2 O pz + 41 -0.913601 3 O pz 50 0.864159 4 C py + 20 -0.838444 2 O s 34 0.838444 3 O s + 26 0.818952 2 O py 40 0.818952 3 O py + + Vector 76 Occ=0.000000D+00 E= 2.941990D+00 Symmetry=a1 + MO Center= -1.7D-17, -6.2D-13, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -2.598805 4 C s 24 2.494726 2 O s - 38 2.494726 3 O s 55 1.717664 4 C pz - 26 1.439519 2 O py 40 -1.439519 3 O py - 48 -1.377683 4 C s 32 -0.721093 2 O d 2 - 46 -0.721093 3 O d 2 20 -0.715893 2 O s - - Vector 77 Occ=0.000000D+00 E= 3.003921D+00 Symmetry=b2 - MO Center= 5.7D-17, 1.3D-13, 4.9D-01, r^2= 2.1D+00 + 52 -2.598790 4 C s 24 2.494665 2 O s + 38 2.494665 3 O s 55 1.717637 4 C pz + 26 1.439494 2 O py 40 -1.439494 3 O py + 48 -1.377586 4 C s 32 -0.721084 2 O d 2 + 46 -0.721084 3 O d 2 20 -0.715894 2 O s + + Vector 77 Occ=0.000000D+00 E= 3.003914D+00 Symmetry=b2 + MO Center= 3.7D-17, 3.9D-13, 4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.876618 2 O s 38 -1.876618 3 O s - 54 1.507516 4 C py 57 -1.160510 4 C d -1 - 50 1.126103 4 C py 26 0.913329 2 O py - 40 0.913329 3 O py 32 -0.614135 2 O d 2 - 46 0.614135 3 O d 2 68 -0.574448 5 C py - - Vector 78 Occ=0.000000D+00 E= 3.116547D+00 Symmetry=a1 - MO Center= -3.0D-17, 4.5D-14, 3.7D-01, r^2= 1.8D+00 + 24 1.876637 2 O s 38 -1.876637 3 O s + 54 1.507574 4 C py 57 -1.160502 4 C d -1 + 50 1.126080 4 C py 26 0.913332 2 O py + 40 0.913332 3 O py 32 -0.614129 2 O d 2 + 46 0.614129 3 O d 2 68 -0.574476 5 C py + + Vector 78 Occ=0.000000D+00 E= 3.116529D+00 Symmetry=a1 + MO Center= -3.2D-17, 5.9D-14, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.059883 4 C s 58 -1.000650 4 C d 0 - 60 -0.913390 4 C d 2 24 -0.775362 2 O s - 38 -0.775362 3 O s 29 -0.742291 2 O d -1 - 43 0.742291 3 O d -1 27 -0.624093 2 O pz - 41 -0.624093 3 O pz 48 0.598853 4 C s - + 52 1.059966 4 C s 58 -1.000623 4 C d 0 + 60 -0.913396 4 C d 2 24 -0.775447 2 O s + 38 -0.775447 3 O s 29 -0.742297 2 O d -1 + 43 0.742297 3 O d -1 27 -0.624093 2 O pz + 41 -0.624093 3 O pz 48 0.598860 4 C s + alpha - beta orbital overlaps ----------------------------- @@ -20954,112 +20027,100 @@ File balance: exchanges= 3 moved= 7 time= 0.0 Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20561704 + x = 0.00000000 y = 0.00000000 z = -0.20561374 moments of inertia (a.u.) ------------------ - 725.110316561979 0.000000000000 0.000000000000 - 0.000000000000 573.806096198856 0.000000000000 - 0.000000000000 0.000000000000 151.304220363123 - + 725.106864367002 0.000000000000 0.000000000000 + 0.000000000000 573.800139568486 0.000000000000 + 0.000000000000 0.000000000000 151.306724798516 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -2.512594 -2.154816 1.185446 -1.543223 - - 2 2 0 0 -20.399321 -11.225615 -9.173705 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -2.512527 -2.154828 1.185407 -1.543105 + + 2 2 0 0 -20.399347 -11.225624 -9.173723 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -26.413456 -53.177981 -52.011675 78.776200 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -4.563863 -162.037524 -148.379707 305.853367 + 2 0 2 0 -26.413555 -53.178672 -52.012325 78.777441 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.563994 -162.036072 -148.378371 305.850448 + - ------------------------------------------------------------- -EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 2 1 0 1 1 - data(b): 1.05e+06 5.24e+05 0.00e+00 5.24e+05 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 31 records with 0 large values + Parallel integral file used 30 records with 0 large values Line search: - step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213867 mode=accept - new step= 1.00 predicted energy= -390.213867 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy= -390.213870 mode=accept + new step= 1.00 predicted energy= -390.213870 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00147619 - 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 - 3 o 8.0000 0.00000000 1.12664162 -0.00345403 - 4 c 6.0000 0.00000000 0.00000000 0.59966040 - 5 c 6.0000 0.00000000 0.00000000 2.06954707 - 6 h 1.0000 0.00000000 -0.93553312 2.61980962 - 7 h 1.0000 0.00000000 0.93553312 2.61980962 - + 1 na 11.0000 0.00000000 0.00000000 -2.00145948 + 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 + 3 o 8.0000 0.00000000 1.12665144 -0.00345987 + 4 c 6.0000 0.00000000 0.00000000 0.59965845 + 5 c 6.0000 0.00000000 0.00000000 2.06954442 + 6 h 1.0000 0.00000000 -0.93553139 2.61980941 + 7 h 1.0000 0.00000000 0.93553139 2.61980941 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0963393433 + Effective nuclear repulsion energy (a.u.) 169.0962139088 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5432228853 - + 0.0000000000 0.0000000000 -1.5431050529 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -21074,18 +20135,18 @@ rate(mb/s): 0.00e+00 0.00e+00 Symmetry analysis of basis -------------------------- - + a1 35 a2 7 b1 14 b2 22 - - + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -21095,17 +20156,17 @@ rate(mb/s): 0.00e+00 0.00e+00 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian - solvent accessible surface + van der Waals surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.78224158 1.755 - 2 0.00000000 -2.12904396 -0.00652716 1.720 - 3 0.00000000 2.12904396 -0.00652716 1.720 - 4 0.00000000 0.00000000 1.13319385 2.000 - 5 0.00000000 0.00000000 3.91087689 2.000 - 6 0.00000000 -1.76790125 4.95072233 1.300 - 7 0.00000000 1.76790125 4.95072233 1.300 + 1 0.00000000 0.00000000 -3.78220999 1.755 + 2 0.00000000 -2.12906251 -0.00653820 1.720 + 3 0.00000000 2.12906251 -0.00653820 1.720 + 4 0.00000000 0.00000000 1.13319016 2.000 + 5 0.00000000 0.00000000 3.91087188 2.000 + 6 0.00000000 -1.76789798 4.95072192 1.300 + 7 0.00000000 1.76789798 4.95072192 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -21118,8 +20179,8 @@ rate(mb/s): 0.00e+00 0.00e+00 6 ( 16, 0 ) 0 7 ( 16, 0 ) 0 number of -cosmo- surface points = 116 - molecular surface = 108.420 angstrom**2 - molecular volume = 64.367 angstrom**3 + molecular surface = 108.419 angstrom**2 + molecular volume = 86.646 angstrom**3 G(cav/disp) = 1.402 kcal/mol -lineq- algorithm = 0 -bem- low level = 2 @@ -21142,9 +20203,9 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -390.213866882431 - + Total DFT energy = -390.213869853021 + General Information ------------------- SCF calculation type: DFT @@ -21162,7 +20223,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -21171,7 +20232,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -21186,7 +20247,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 280 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21201,7 +20262,7 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21210,12 +20271,12 @@ rate(mb/s): 0.00e+00 0.00e+00 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -21227,26 +20288,26 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.782242 0.000000 0.000000 -0.000023 - 2 o 0.000000 -2.129044 -0.006527 0.000000 0.000003 -0.000118 - 3 o 0.000000 2.129044 -0.006527 0.000000 -0.000003 -0.000118 - 4 c 0.000000 0.000000 1.133194 0.000000 0.000000 0.000294 - 5 c 0.000000 0.000000 3.910877 0.000000 0.000000 -0.000045 - 6 h 0.000000 -1.767901 4.950722 0.000000 -0.000031 0.000006 - 7 h 0.000000 1.767901 4.950722 0.000000 0.000031 0.000006 - + 1 na 0.000000 0.000000 -3.782210 0.000000 0.000000 -0.000023 + 2 o 0.000000 -2.129063 -0.006538 0.000000 0.000002 -0.000119 + 3 o 0.000000 2.129063 -0.006538 0.000000 -0.000002 -0.000119 + 4 c 0.000000 0.000000 1.133190 0.000000 0.000000 0.000294 + 5 c 0.000000 0.000000 3.910872 0.000000 0.000000 -0.000046 + 6 h 0.000000 -1.767898 4.950722 0.000000 -0.000031 0.000006 + 7 h 0.000000 1.767898 4.950722 0.000000 0.000031 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 1.81 | + | CPU | 0.01 | 0.54 | ---------------------------------------- - | WALL | 0.02 | 1.81 | + | WALL | 0.01 | 0.54 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 +@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 ok ok ok ok @@ -21255,30 +20316,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 -0.00000 - 2 Stretch 1 3 2.29378 -0.00000 - 3 Stretch 1 4 2.60114 0.00004 - 4 Stretch 2 4 1.27792 0.00004 - 5 Stretch 3 4 1.27792 0.00004 + 1 Stretch 1 2 2.29376 -0.00000 + 2 Stretch 1 3 2.29376 -0.00000 + 3 Stretch 1 4 2.60112 0.00004 + 4 Stretch 2 4 1.27793 0.00005 + 5 Stretch 3 4 1.27793 0.00005 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74335 0.00002 - 10 Bend 1 3 4 88.74335 0.00002 - 11 Bend 1 4 2 61.83894 -0.00003 - 12 Bend 1 4 3 61.83894 -0.00003 - 13 Bend 2 1 3 58.83543 0.00002 - 14 Bend 2 1 4 29.41771 0.00001 - 15 Bend 2 4 3 123.67788 -0.00006 - 16 Bend 2 4 5 118.16106 0.00003 - 17 Bend 3 1 4 29.41771 0.00001 - 18 Bend 3 4 5 118.16106 0.00003 - 19 Bend 4 5 6 120.46322 -0.00000 - 20 Bend 4 5 7 120.46322 -0.00000 - 21 Bend 6 5 7 119.07356 0.00001 + 9 Bend 1 2 4 88.74280 0.00002 + 10 Bend 1 3 4 88.74280 0.00002 + 11 Bend 1 4 2 61.83900 -0.00003 + 12 Bend 1 4 3 61.83900 -0.00003 + 13 Bend 2 1 3 58.83641 0.00002 + 14 Bend 2 1 4 29.41820 0.00001 + 15 Bend 2 4 3 123.67799 -0.00006 + 16 Bend 2 4 5 118.16100 0.00003 + 17 Bend 3 1 4 29.41820 0.00001 + 18 Bend 3 4 5 118.16100 0.00003 + 19 Bend 4 5 6 120.46338 -0.00000 + 20 Bend 4 5 7 120.46338 -0.00000 + 21 Bend 6 5 7 119.07324 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21290,14 +20351,14 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ---------------------- Optimization converged @@ -21306,7 +20367,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21386688 -1.3D-06 0.00006 0.00002 0.00040 0.00078 47.0 +@ 5 -390.21386985 -1.4D-06 0.00006 0.00002 0.00040 0.00078 17.0 ok ok ok ok @@ -21315,30 +20376,30 @@ rate(mb/s): 0.00e+00 0.00e+00 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 -0.00000 - 2 Stretch 1 3 2.29378 -0.00000 - 3 Stretch 1 4 2.60114 0.00004 - 4 Stretch 2 4 1.27792 0.00004 - 5 Stretch 3 4 1.27792 0.00004 + 1 Stretch 1 2 2.29376 -0.00000 + 2 Stretch 1 3 2.29376 -0.00000 + 3 Stretch 1 4 2.60112 0.00004 + 4 Stretch 2 4 1.27793 0.00005 + 5 Stretch 3 4 1.27793 0.00005 6 Stretch 4 5 1.46989 -0.00003 7 Stretch 5 6 1.08536 0.00003 8 Stretch 5 7 1.08536 0.00003 - 9 Bend 1 2 4 88.74335 0.00002 - 10 Bend 1 3 4 88.74335 0.00002 - 11 Bend 1 4 2 61.83894 -0.00003 - 12 Bend 1 4 3 61.83894 -0.00003 - 13 Bend 2 1 3 58.83543 0.00002 - 14 Bend 2 1 4 29.41771 0.00001 - 15 Bend 2 4 3 123.67788 -0.00006 - 16 Bend 2 4 5 118.16106 0.00003 - 17 Bend 3 1 4 29.41771 0.00001 - 18 Bend 3 4 5 118.16106 0.00003 - 19 Bend 4 5 6 120.46322 -0.00000 - 20 Bend 4 5 7 120.46322 -0.00000 - 21 Bend 6 5 7 119.07356 0.00001 + 9 Bend 1 2 4 88.74280 0.00002 + 10 Bend 1 3 4 88.74280 0.00002 + 11 Bend 1 4 2 61.83900 -0.00003 + 12 Bend 1 4 3 61.83900 -0.00003 + 13 Bend 2 1 3 58.83641 0.00002 + 14 Bend 2 1 4 29.41820 0.00001 + 15 Bend 2 4 3 123.67799 -0.00006 + 16 Bend 2 4 5 118.16100 0.00003 + 17 Bend 3 1 4 29.41820 0.00001 + 18 Bend 3 4 5 118.16100 0.00003 + 19 Bend 4 5 6 120.46338 -0.00000 + 20 Bend 4 5 7 120.46338 -0.00000 + 21 Bend 6 5 7 119.07324 0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21350,94 +20411,94 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -2.00147619 - 2 o 8.0000 0.00000000 -1.12664162 -0.00345403 - 3 o 8.0000 0.00000000 1.12664162 -0.00345403 - 4 c 6.0000 0.00000000 0.00000000 0.59966040 - 5 c 6.0000 0.00000000 0.00000000 2.06954707 - 6 h 1.0000 0.00000000 -0.93553312 2.61980962 - 7 h 1.0000 0.00000000 0.93553312 2.61980962 - + 1 na 11.0000 0.00000000 0.00000000 -2.00145948 + 2 o 8.0000 0.00000000 -1.12665144 -0.00345987 + 3 o 8.0000 0.00000000 1.12665144 -0.00345987 + 4 c 6.0000 0.00000000 0.00000000 0.59965845 + 5 c 6.0000 0.00000000 0.00000000 2.06954442 + 6 h 1.0000 0.00000000 -0.93553139 2.61980941 + 7 h 1.0000 0.00000000 0.93553139 2.61980941 + Atomic Mass ----------- - + na 22.989800 o 15.994910 c 12.000000 h 1.007825 + - - Effective nuclear repulsion energy (a.u.) 169.0963393433 + Effective nuclear repulsion energy (a.u.) 169.0962139088 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.5432228853 - + 0.0000000000 0.0000000000 -1.5431050529 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 5 6 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29378 0.11378 - 2 Stretch 1 3 2.29378 0.11378 - 3 Stretch 1 4 2.60114 0.13457 - 4 Stretch 2 4 1.27792 -0.00279 - 5 Stretch 3 4 1.27792 -0.00279 + 1 Stretch 1 2 2.29376 0.11376 + 2 Stretch 1 3 2.29376 0.11376 + 3 Stretch 1 4 2.60112 0.13455 + 4 Stretch 2 4 1.27793 -0.00278 + 5 Stretch 3 4 1.27793 -0.00278 6 Stretch 4 5 1.46989 0.00434 7 Stretch 5 6 1.08536 0.00112 8 Stretch 5 7 1.08536 0.00112 - 9 Bend 1 2 4 88.74335 1.91175 - 10 Bend 1 3 4 88.74335 1.91175 - 11 Bend 1 4 2 61.83894 -0.10246 - 12 Bend 1 4 3 61.83894 -0.10246 - 13 Bend 2 1 3 58.83543 -3.61857 - 14 Bend 2 1 4 29.41771 -1.80929 - 15 Bend 2 4 3 123.67788 -0.20492 - 16 Bend 2 4 5 118.16106 0.10246 - 17 Bend 3 1 4 29.41771 -1.80929 - 18 Bend 3 4 5 118.16106 0.10246 - 19 Bend 4 5 6 120.46322 0.46887 - 20 Bend 4 5 7 120.46322 0.46887 - 21 Bend 6 5 7 119.07356 -0.93773 + 9 Bend 1 2 4 88.74280 1.91120 + 10 Bend 1 3 4 88.74280 1.91120 + 11 Bend 1 4 2 61.83900 -0.10240 + 12 Bend 1 4 3 61.83900 -0.10240 + 13 Bend 2 1 3 58.83641 -3.61759 + 14 Bend 2 1 4 29.41820 -1.80880 + 15 Bend 2 4 3 123.67799 -0.20481 + 16 Bend 2 4 5 118.16100 0.10240 + 17 Bend 3 1 4 29.41820 -1.80880 + 18 Bend 3 4 5 118.16100 0.10240 + 19 Bend 4 5 6 120.46338 0.46902 + 20 Bend 4 5 7 120.46338 0.46902 + 21 Bend 6 5 7 119.07324 -0.93805 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -21449,24 +20510,24 @@ rate(mb/s): 0.00e+00 0.00e+00 30 Torsion 2 4 1 3 180.00000 0.00000 31 Torsion 2 4 5 6 0.00000 0.00000 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 -0.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 34 Torsion 3 1 5 6 180.00000 0.00000 35 Torsion 3 1 5 7 0.00000 0.00000 36 Torsion 3 4 5 6 180.00000 0.00000 37 Torsion 3 4 5 7 0.00000 0.00000 38 Torsion 1 4 6 5 180.00000 0.00000 39 Torsion 1 4 7 5 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 o | 1 na | 4.33461 | 2.29378 - 3 o | 1 na | 4.33461 | 2.29378 - 4 c | 1 na | 4.91544 | 2.60114 - 4 c | 2 o | 2.41491 | 1.27792 - 4 c | 3 o | 2.41491 | 1.27792 + 2 o | 1 na | 4.33458 | 2.29376 + 3 o | 1 na | 4.33458 | 2.29376 + 4 c | 1 na | 4.91540 | 2.60112 + 4 c | 2 o | 2.41493 | 1.27793 + 4 c | 3 o | 2.41493 | 1.27793 5 c | 4 c | 2.77768 | 1.46989 6 h | 5 c | 2.05104 | 1.08536 7 h | 5 c | 2.05104 | 1.08536 @@ -21502,29 +20563,18 @@ rate(mb/s): 0.00e+00 0.00e+00 - Task times cpu: 47.0s wall: 47.0s - - + Task times cpu: 16.8s wall: 16.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 6581 6581 5.63e+05 5.07e+04 1.17e+05 0 0 1.27e+04 -number of processes/call 6.00e+11 -1.75e+14 2.76e+11 0.00e+00 0.00e+00 -bytes total: 6.39e+08 1.30e+08 3.04e+08 0.00e+00 0.00e+00 1.02e+05 -bytes remote: 3.83e+08 3.95e+07 1.96e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1110304 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -21533,18 +20583,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 57 + maximum number of blocks 27 62 current total bytes 0 0 - maximum total bytes 9085056 25980136 + maximum total bytes 9085040 25980152 maximum total K-bytes 9086 25981 maximum total M-bytes 10 26 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -21570,27 +20620,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 47.0s wall: 47.0s + Total times cpu: 17.0s wall: 17.0s diff --git a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out index 31287fe054..adeb8adf84 100644 --- a/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out +++ b/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.out @@ -1,5 +1,6 @@ - argument 1 = cs-ano-uncontr-so.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -193,26 +194,26 @@ task sodft - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -228,16 +229,17 @@ task sodft Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 10:33:43 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:32:03 2026 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = cs-ano-uncontr-so.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr-so/cs-ano-uncontr-so.nw prefix = cs-ano-uncontr-so. data base = ./cs-ano-uncontr-so.db status = startup @@ -249,47 +251,47 @@ task sodft Memory information ------------------ - heap = 32767994 doubles = 250.0 Mbytes - stack = 32767999 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071993 doubles = 1000.0 Mbytes + heap = 32767998 doubles = 250.0 Mbytes + stack = 32767995 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -298,17 +300,14 @@ task sodft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - - library name resolved from: environment - library file name is: - + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -316,153 +315,153 @@ task sodft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -473,11 +472,11 @@ task sodft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -487,20 +486,21 @@ task sodft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c - + /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials + /modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task sodft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task sodft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -549,14 +549,14 @@ task sodft Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 Read atomic ZORA corrections from ./cs-ano-uncontr-so.zora_so @@ -564,23 +564,24 @@ task sodft dft_zora_read_so: failed to open ./cs-ano-uncontr-so.zora_so Generating atomic ZORA corrections ---------------------------------- - + + Local filesystem for scratch_dir Grid_pts file = ./cs-ano-uncontr-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 766089 + Max. records in memory = 24 Max. recs in file = 3148778 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr-so.zora_so - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ @@ -588,4244 +589,4244 @@ task sodft 1-e energy = -10356.411595 2-e energy = 2802.516633 HOMO = -0.053386 - LUMO = 0.004552 - - Time prior to 1st pass: 13.1 + LUMO = 0.004551 + + Time prior to 1st pass: 8.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462106 + Heap Space remaining (MW): 32.46 32462110 Stack Space remaining (MW): 32.38 32381964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994575221 -7.85D+03 5.16D-03 5.72D+06 21.2 + d= 0,ls=0.0,diis 1 -7845.2994671333 -7.85D+03 5.16D-03 5.72D+06 11.0 4.98D-03 5.72D+06 - d= 0,ls=0.0,diis 2 -7911.8194084020 -6.65D+01 1.20D-03 4.42D+01 41.0 + d= 0,ls=0.0,diis 2 -7911.8194276145 -6.65D+01 1.20D-03 4.42D+01 18.4 1.02D-03 4.42D+01 - d= 0,ls=0.0,diis 3 -7911.9600307307 -1.41D-01 9.25D-04 2.27D+00 62.3 + d= 0,ls=0.0,diis 3 -7911.9600489262 -1.41D-01 9.25D-04 2.27D+00 25.6 8.14D-04 2.27D+00 - d= 0,ls=0.0,diis 4 -7911.9883805225 -2.83D-02 2.80D-04 8.38D-02 84.9 + d= 0,ls=0.0,diis 4 -7911.9883983436 -2.83D-02 2.80D-04 8.38D-02 32.8 1.89D-04 8.38D-02 - d= 0,ls=0.0,diis 5 -7911.9904801666 -2.10D-03 1.39D-04 5.30D-04 107.7 + d= 0,ls=0.0,diis 5 -7911.9904979970 -2.10D-03 1.39D-04 5.30D-04 40.2 2.97D-05 5.30D-04 - d= 0,ls=0.0,diis 6 -7911.9905242737 -4.41D-05 1.06D-04 4.26D-06 131.1 + d= 0,ls=0.0,diis 6 -7911.9905421182 -4.41D-05 1.06D-04 4.26D-06 47.6 3.85D-06 4.26D-06 - d= 0,ls=0.0,diis 7 -7911.9905340510 -9.78D-06 8.37D-05 6.97D-07 154.8 + d= 0,ls=0.0,diis 7 -7911.9905519017 -9.78D-06 8.37D-05 6.97D-07 54.9 2.52D-06 6.97D-07 - d= 0,ls=0.0,diis 8 -7911.9905369328 -2.88D-06 1.98D-05 2.96D-08 178.4 + d= 0,ls=0.0,diis 8 -7911.9905547850 -2.88D-06 1.98D-05 2.96D-08 62.2 3.86D-07 2.96D-08 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 9 -7911.9905370465 -1.14D-07 1.13D-06 2.55D-10 202.1 - 1.61D-08 2.55D-10 - d= 0,ls=0.0,diis 10 -7911.9905370469 -4.39D-10 6.68D-08 3.45D-12 225.9 - 3.46D-09 3.45D-12 - d= 0,ls=0.0,diis 11 -7911.9905370469 4.18D-11 9.90D-09 2.41D-13 249.4 - 9.05D-10 2.41D-13 + d= 0,ls=0.0,diis 9 -7911.9905548987 -1.14D-07 1.12D-06 2.80D-10 69.6 + 1.65D-08 2.80D-10 + d= 0,ls=0.0,diis 10 -7911.9905548991 -4.27D-10 7.14D-08 1.12D-11 76.8 + 4.20D-09 1.12D-11 + d= 0,ls=0.0,diis 11 -7911.9905548991 -9.09D-12 9.31D-09 1.18D-11 84.0 + 2.59D-09 1.18D-11 zoraso: enough mem for repl - Total SO-DFT energy = -7911.990537046903 - One electron energy = -10770.488808208853 - Coulomb energy = 3049.685881595843 - Exchange-Corr. energy = -191.187610433892 + Total SO-DFT energy = -7911.990554899179 + One electron energy = -10770.488825202934 + Coulomb energy = 3049.685880977253 + Exchange-Corr. energy = -191.187610673498 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.486467371807 + Scaling correction = 129.486469606157 Numeric. integr. density = 0.000000000000 - Total iterative time = 257.6s - + Total iterative time = 82.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328250D+03 - MO Center= -1.1D-16, -2.3D-16, 7.7D-17, r^2= 1.5D-04 + MO Center= -1.5D-15, -2.8D-15, -1.1D-14, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.277302 0.219820 1 Cs s 15 0.257837 0.204390 1 Cs s - 14 0.147616 0.117017 1 Cs s 17 0.115600 0.091638 1 Cs s - 13 0.066693 0.052868 1 Cs s 12 0.026843 0.021279 1 Cs s - + 16 0.353861 -0.000000 1 Cs s 15 0.329021 0.000000 1 Cs s + 14 0.188371 -0.000000 1 Cs s 17 0.147515 -0.000000 1 Cs s + 13 0.085106 0.000000 1 Cs s 12 0.034254 -0.000000 1 Cs s + Vector 2 Occ=1.000000D+00 E=-1.328249D+03 - MO Center= 6.1D-25, -4.1D-26, -1.8D-24, r^2= 1.0D-20 + MO Center= -5.4D-22, 3.1D-21, 8.7D-22, r^2= 1.2D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 0.353861 0.000206 1 Cs s 233 0.329021 0.000192 1 Cs s - 232 0.188371 0.000110 1 Cs s 235 0.147516 0.000086 1 Cs s - 231 0.085106 0.000050 1 Cs s 230 0.034254 0.000020 1 Cs s - + 234 -0.340745 -0.095449 1 Cs s 233 -0.316826 -0.088749 1 Cs s + 232 -0.181389 -0.050810 1 Cs s 235 -0.142048 -0.039790 1 Cs s + 231 -0.081952 -0.022956 1 Cs s 230 -0.032984 -0.009240 1 Cs s + Vector 3 Occ=1.000000D+00 E=-2.121779D+02 - MO Center= -8.0D-14, -6.4D-14, 2.2D-14, r^2= 1.2D-03 + MO Center= 3.5D-13, -9.0D-14, -1.4D-12, r^2= 4.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.321498 -0.494309 1 Cs s 18 0.226645 -0.348472 1 Cs s - 16 -0.117700 0.180966 1 Cs s 20 0.091033 -0.139966 1 Cs s - 15 -0.079997 0.122997 1 Cs s 17 -0.045113 0.069362 1 Cs s - 14 -0.039019 0.059992 1 Cs s 13 -0.016349 0.025138 1 Cs s - + 19 0.589663 0.000000 1 Cs s 18 0.415693 -0.000000 1 Cs s + 16 -0.215874 0.000000 1 Cs s 20 0.166965 -0.000000 1 Cs s + 15 -0.146723 -0.000000 1 Cs s 17 -0.082742 0.000000 1 Cs s + 14 -0.071564 0.000000 1 Cs s 13 -0.029987 -0.000000 1 Cs s + Vector 4 Occ=1.000000D+00 E=-2.121776D+02 - MO Center= 1.9D-23, -1.5D-25, -2.2D-23, r^2= 1.8D-21 + MO Center= -4.4D-23, -5.7D-24, -1.6D-22, r^2= 3.6D-21 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 237 0.588930 0.029425 1 Cs s 236 0.415171 0.020744 1 Cs s - 234 -0.215605 -0.010773 1 Cs s 238 0.166759 0.008332 1 Cs s - 233 -0.146540 -0.007322 1 Cs s 235 -0.082639 -0.004129 1 Cs s - 232 -0.071475 -0.003571 1 Cs s 231 -0.029949 -0.001496 1 Cs s - + 237 -0.413585 -0.420299 1 Cs s 236 -0.291561 -0.296293 1 Cs s + 234 0.151412 0.153870 1 Cs s 238 -0.117109 -0.119010 1 Cs s + 233 0.102910 0.104581 1 Cs s 235 0.058035 0.058977 1 Cs s + 232 0.050194 0.051009 1 Cs s 231 0.021032 0.021374 1 Cs s + Vector 5 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= -7.0D-14, -2.5D-15, -7.4D-16, r^2= 1.0D-03 + MO Center= -2.2D-15, 7.7D-14, -9.3D-14, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.002066 0.217693 1 Cs py 59 -0.217693 -0.002066 1 Cs px - 279 0.217692 0.002066 1 Cs pz 57 -0.001501 0.158155 1 Cs py - 56 -0.158155 -0.001501 1 Cs px 276 0.158154 0.001501 1 Cs pz - 63 -0.001474 0.155306 1 Cs py 62 -0.155306 -0.001474 1 Cs px - 282 0.155306 0.001474 1 Cs pz 54 -0.000732 0.077173 1 Cs py - + 59 0.031997 0.215339 1 Cs px 60 0.215339 -0.031997 1 Cs py + 279 -0.031997 -0.215338 1 Cs pz 57 0.156444 -0.023246 1 Cs py + 56 0.023246 0.156444 1 Cs px 276 -0.023246 -0.156443 1 Cs pz + 63 0.153627 -0.022827 1 Cs py 62 0.022827 0.153627 1 Cs px + 282 -0.022827 -0.153626 1 Cs pz 53 0.011343 0.076339 1 Cs px + Vector 6 Occ=1.000000D+00 E=-1.991782D+02 - MO Center= -2.1D-17, 3.3D-17, -6.4D-16, r^2= 5.9D-06 + MO Center= 5.5D-13, -3.1D-13, 8.5D-13, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 -0.016628 -0.217068 1 Cs pz 278 0.217066 -0.016628 1 Cs py - 277 -0.016628 -0.217066 1 Cs px 58 -0.012080 -0.157700 1 Cs pz - 275 0.157699 -0.012080 1 Cs py 274 -0.012080 -0.157699 1 Cs px - 64 -0.011863 -0.154860 1 Cs pz 281 0.154859 -0.011863 1 Cs py - 280 -0.011863 -0.154859 1 Cs px 55 -0.005895 -0.076952 1 Cs pz - + 61 0.216926 0.018380 1 Cs pz 277 0.216925 0.018380 1 Cs px + 278 -0.018380 0.216925 1 Cs py 58 0.157598 0.013353 1 Cs pz + 274 0.157597 0.013353 1 Cs px 275 -0.013353 0.157597 1 Cs py + 64 0.154759 0.013113 1 Cs pz 280 0.154758 0.013113 1 Cs px + 281 -0.013113 0.154758 1 Cs py 55 0.076901 0.006516 1 Cs pz + Vector 7 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= 1.4D-13, -9.0D-14, -1.5D-15, r^2= 1.7D-03 + MO Center= 2.3D-13, -2.0D-12, 3.2D-13, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.146263 0.224547 1 Cs py 59 0.224547 0.146263 1 Cs px - 63 -0.115142 0.176769 1 Cs py 62 0.176769 0.115142 1 Cs px - 57 -0.097875 0.150260 1 Cs py 56 0.150260 0.097875 1 Cs px - 54 -0.043554 0.066865 1 Cs py 53 0.066865 0.043554 1 Cs px - 66 -0.033235 0.051022 1 Cs py 65 0.051022 0.033235 1 Cs px - + 60 -0.234356 -0.129967 1 Cs py 59 -0.129965 0.234357 1 Cs px + 63 -0.184491 -0.102313 1 Cs py 62 -0.102312 0.184491 1 Cs px + 57 -0.156824 -0.086970 1 Cs py 56 -0.086969 0.156824 1 Cs px + 54 -0.069787 -0.038701 1 Cs py 53 -0.038701 0.069787 1 Cs px + 66 -0.053251 -0.029532 1 Cs py 65 -0.029531 0.053252 1 Cs px + Vector 8 Occ=1.000000D+00 E=-1.861405D+02 - MO Center= 3.9D-17, 6.7D-17, -1.6D-16, r^2= 8.6D-06 + MO Center= -8.2D-13, 2.6D-13, 1.4D-12, r^2= 2.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 0.019152 -0.308845 1 Cs pz 64 0.015077 -0.243130 1 Cs pz - 58 0.012816 -0.206669 1 Cs pz 278 -0.154423 -0.009576 1 Cs py - 277 -0.009576 0.154423 1 Cs px 281 -0.121566 -0.007538 1 Cs py - 280 -0.007538 0.121566 1 Cs px 275 -0.103335 -0.006408 1 Cs py - 274 -0.006408 0.103335 1 Cs px 55 0.005703 -0.091968 1 Cs pz - + 61 -0.309055 -0.015386 1 Cs pz 64 -0.243296 -0.012112 1 Cs pz + 58 -0.206810 -0.010296 1 Cs pz 278 -0.007692 0.154529 1 Cs py + 277 0.154528 0.007694 1 Cs px 281 -0.006056 0.121649 1 Cs py + 280 0.121648 0.006057 1 Cs px 275 -0.005148 0.103406 1 Cs py + 274 0.103405 0.005148 1 Cs px 55 -0.092030 -0.004582 1 Cs pz + Vector 9 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= 2.7D-14, -9.1D-16, 1.3D-16, r^2= 5.6D-04 + MO Center= -2.1D-13, 9.8D-14, -1.2D-13, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 -0.309434 -0.001728 1 Cs pz 282 -0.243595 -0.001360 1 Cs pz - 276 -0.207064 -0.001156 1 Cs pz 59 -0.154716 -0.000864 1 Cs px - 60 -0.000864 0.154716 1 Cs py 62 -0.121796 -0.000680 1 Cs px - 63 -0.000680 0.121796 1 Cs py 56 -0.103531 -0.000578 1 Cs px - 57 -0.000578 0.103531 1 Cs py 273 -0.092143 -0.000515 1 Cs pz - + 279 -0.308574 -0.023124 1 Cs pz 282 -0.242917 -0.018204 1 Cs pz + 276 -0.206488 -0.015474 1 Cs pz 59 -0.154287 -0.011561 1 Cs px + 60 -0.011563 0.154285 1 Cs py 62 -0.121458 -0.009101 1 Cs px + 63 -0.009103 0.121457 1 Cs py 56 -0.103244 -0.007736 1 Cs px + 57 -0.007738 0.103243 1 Cs py 273 -0.091887 -0.006886 1 Cs pz + Vector 10 Occ=1.000000D+00 E=-1.861404D+02 - MO Center= 6.0D-26, 4.6D-24, -5.3D-24, r^2= 9.9D-19 + MO Center= 1.8D-18, -3.8D-19, 1.9D-18, r^2= 3.5D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 277 -0.010916 0.267759 1 Cs px 278 0.267759 0.010916 1 Cs py - 280 -0.008594 0.210787 1 Cs px 281 0.210787 0.008594 1 Cs py - 274 -0.007305 0.179176 1 Cs px 275 0.179176 0.007305 1 Cs py - 271 -0.003251 0.079733 1 Cs px 272 0.079733 0.003251 1 Cs py - 283 -0.002480 0.060841 1 Cs px 284 0.060841 0.002480 1 Cs py - + 277 0.100067 -0.248598 1 Cs px 278 -0.248598 -0.100066 1 Cs py + 280 0.078776 -0.195702 1 Cs px 281 -0.195702 -0.078775 1 Cs py + 274 0.066962 -0.166354 1 Cs px 275 -0.166354 -0.066961 1 Cs py + 271 0.029798 -0.074027 1 Cs px 272 -0.074027 -0.029798 1 Cs py + 283 0.022738 -0.056487 1 Cs px 284 -0.056487 -0.022737 1 Cs py + Vector 11 Occ=1.000000D+00 E=-4.574838D+01 - MO Center= 4.5D-14, 1.6D-13, 1.3D-13, r^2= 1.1D-02 + MO Center= 2.2D-11, 7.4D-12, -4.3D-11, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 -0.551573 -0.687555 1 Cs s 19 0.384461 0.479245 1 Cs s - 22 -0.248496 -0.309759 1 Cs s 18 0.184820 0.230385 1 Cs s - 16 -0.066345 -0.082701 1 Cs s 15 -0.042881 -0.053453 1 Cs s - 17 -0.027195 -0.033899 1 Cs s 14 -0.020412 -0.025444 1 Cs s - + 21 0.881456 -0.000000 1 Cs s 19 -0.614399 -0.000000 1 Cs s + 22 0.397116 0.000000 1 Cs s 18 -0.295357 0.000000 1 Cs s + 16 0.106024 0.000000 1 Cs s 15 0.068527 0.000000 1 Cs s + 17 0.043459 -0.000000 1 Cs s 14 0.032620 -0.000000 1 Cs s + Vector 12 Occ=1.000000D+00 E=-4.574776D+01 - MO Center= 1.3D-21, -7.7D-21, 8.5D-21, r^2= 1.8D-18 + MO Center= 7.4D-18, -1.7D-17, -3.5D-18, r^2= 1.6D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 0.144553 -0.869511 1 Cs s 237 -0.100755 0.606058 1 Cs s - 240 0.065129 -0.391761 1 Cs s 236 -0.048436 0.291353 1 Cs s - 234 0.017387 -0.104587 1 Cs s 233 0.011238 -0.067598 1 Cs s - 235 0.007127 -0.042871 1 Cs s 232 0.005349 -0.032178 1 Cs s - + 239 -0.880092 0.048815 1 Cs s 237 0.613433 -0.034024 1 Cs s + 240 -0.396528 0.021994 1 Cs s 236 0.294898 -0.016357 1 Cs s + 234 -0.105859 0.005872 1 Cs s 233 -0.068421 0.003795 1 Cs s + 235 -0.043393 0.002407 1 Cs s 232 -0.032569 0.001806 1 Cs s + Vector 13 Occ=1.000000D+00 E=-4.025550D+01 - MO Center= -8.7D-13, -1.6D-13, -1.5D-13, r^2= 9.0D-03 + MO Center= -5.7D-11, 3.1D-11, -1.4D-11, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 -0.313638 -0.063711 1 Cs px 69 -0.063711 0.313638 1 Cs py - 288 0.313624 0.063709 1 Cs pz 65 -0.184441 -0.037467 1 Cs px - 66 -0.037467 0.184441 1 Cs py 285 0.184428 0.037464 1 Cs pz - 72 -0.027294 0.134364 1 Cs py 71 -0.134364 -0.027294 1 Cs px - 291 0.134351 0.027292 1 Cs pz 59 0.118764 0.024125 1 Cs px - + 69 0.053084 -0.315610 1 Cs py 68 0.315610 0.053084 1 Cs px + 288 -0.315596 -0.053082 1 Cs pz 66 0.031217 -0.185601 1 Cs py + 65 0.185601 0.031217 1 Cs px 285 -0.185587 -0.031215 1 Cs pz + 72 0.022742 -0.135209 1 Cs py 71 0.135209 0.022742 1 Cs px + 291 -0.135196 -0.022739 1 Cs pz 60 -0.020101 0.119511 1 Cs py + Vector 14 Occ=1.000000D+00 E=-4.025544D+01 - MO Center= -4.0D-14, 1.1D-13, -8.1D-13, r^2= 8.7D-03 + MO Center= 2.2D-11, 1.8D-11, 1.1D-11, r^2= 9.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.314666 -0.058461 1 Cs pz 287 0.058458 -0.314652 1 Cs py - 286 -0.314652 -0.058458 1 Cs px 67 -0.185045 -0.034379 1 Cs pz - 284 0.034376 -0.185031 1 Cs py 283 -0.185031 -0.034376 1 Cs px - 73 -0.134805 -0.025045 1 Cs pz 290 0.025043 -0.134792 1 Cs py - 289 -0.134792 -0.025043 1 Cs px 61 0.119153 0.022137 1 Cs pz - + 70 -0.319968 -0.007259 1 Cs pz 287 0.007259 -0.319954 1 Cs py + 286 -0.319954 -0.007259 1 Cs px 67 -0.188163 -0.004269 1 Cs pz + 284 0.004268 -0.188149 1 Cs py 283 -0.188149 -0.004268 1 Cs px + 73 -0.137077 -0.003110 1 Cs pz 289 -0.137063 -0.003109 1 Cs px + 290 0.003109 -0.137063 1 Cs py 61 0.121161 0.002749 1 Cs pz + Vector 15 Occ=1.000000D+00 E=-3.769190D+01 - MO Center= -1.1D-13, 3.6D-13, -3.6D-14, r^2= 1.5D-02 + MO Center= 1.5D-10, -1.4D-10, 2.8D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.196506 0.348631 1 Cs px 69 -0.348631 0.196506 1 Cs py - 65 0.096414 0.171053 1 Cs px 66 -0.171053 0.096414 1 Cs py - 71 0.096195 0.170665 1 Cs px 72 -0.170665 0.096195 1 Cs py - 59 -0.074657 -0.132452 1 Cs px 60 0.132452 -0.074657 1 Cs py - 56 -0.046612 -0.082697 1 Cs px 57 0.082697 -0.046612 1 Cs py - + 68 0.376161 -0.136607 1 Cs px 69 0.136606 0.376161 1 Cs py + 65 0.184560 -0.067025 1 Cs px 66 0.067025 0.184560 1 Cs py + 71 0.184141 -0.066873 1 Cs px 72 0.066872 0.184141 1 Cs py + 59 -0.142911 0.051900 1 Cs px 60 -0.051900 -0.142911 1 Cs py + 56 -0.089227 0.032404 1 Cs px 57 -0.032404 -0.089227 1 Cs py + Vector 16 Occ=1.000000D+00 E=-3.769185D+01 - MO Center= 6.7D-15, -2.1D-13, 3.5D-13, r^2= 1.9D-02 + MO Center= -5.7D-11, -5.0D-11, 1.7D-12, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 0.452920 0.091647 1 Cs pz 287 0.045828 -0.226480 1 Cs py - 286 -0.226480 -0.045828 1 Cs px 67 0.222221 0.044966 1 Cs pz - 73 0.221717 0.044864 1 Cs pz 61 -0.172073 -0.034819 1 Cs pz - 284 0.022484 -0.111116 1 Cs py 283 -0.111116 -0.022484 1 Cs px - 290 0.022433 -0.110861 1 Cs py 289 -0.110861 -0.022433 1 Cs px - + 70 0.461911 0.013182 1 Cs pz 287 0.006592 -0.230976 1 Cs py + 286 -0.230975 -0.006592 1 Cs px 67 0.226632 0.006468 1 Cs pz + 73 0.226119 0.006453 1 Cs pz 61 -0.175489 -0.005008 1 Cs pz + 284 0.003234 -0.113322 1 Cs py 283 -0.113322 -0.003234 1 Cs px + 290 0.003227 -0.113062 1 Cs py 289 -0.113062 -0.003227 1 Cs px + Vector 17 Occ=1.000000D+00 E=-3.769180D+01 - MO Center= -2.0D-13, -1.2D-13, 5.8D-15, r^2= 4.8D-03 + MO Center= 1.7D-11, -7.8D-11, 1.1D-11, r^2= 4.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 0.374085 0.271338 1 Cs pz 69 0.135657 -0.187026 1 Cs py - 68 0.187026 0.135657 1 Cs px 285 0.183534 0.133124 1 Cs pz - 291 0.183114 0.132820 1 Cs pz 279 -0.142119 -0.103085 1 Cs pz - 66 0.066559 -0.091762 1 Cs py 65 0.091762 0.066559 1 Cs px - 72 0.066408 -0.091555 1 Cs py 71 0.091555 0.066408 1 Cs px - + 288 0.280100 0.367570 1 Cs pz 69 0.183770 -0.140037 1 Cs py + 68 0.140038 0.183769 1 Cs px 285 0.137423 0.180338 1 Cs pz + 291 0.137109 0.179925 1 Cs pz 279 -0.106413 -0.139644 1 Cs pz + 66 0.090164 -0.068708 1 Cs py 65 0.068708 0.090164 1 Cs px + 72 0.089961 -0.068552 1 Cs py 71 0.068553 0.089960 1 Cs px + Vector 18 Occ=1.000000D+00 E=-3.769175D+01 - MO Center= 1.1D-22, 1.0D-21, 2.3D-22, r^2= 1.7D-19 + MO Center= -6.7D-17, -2.6D-16, 3.9D-17, r^2= 5.6D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 286 0.396817 0.051985 1 Cs px 287 0.051985 -0.396817 1 Cs py - 283 0.194686 0.025505 1 Cs px 284 0.025505 -0.194686 1 Cs py - 289 0.194242 0.025447 1 Cs px 290 0.025447 -0.194242 1 Cs py - 277 -0.150756 -0.019750 1 Cs px 278 -0.019750 0.150756 1 Cs py - 274 -0.094125 -0.012331 1 Cs px 275 -0.012331 0.094125 1 Cs py - + 286 -0.108528 0.385212 1 Cs px 287 0.385211 0.108528 1 Cs py + 283 -0.053246 0.188993 1 Cs px 284 0.188992 0.053246 1 Cs py + 289 -0.053125 0.188561 1 Cs px 290 0.188561 0.053125 1 Cs py + 277 0.041231 -0.146347 1 Cs px 278 -0.146346 -0.041231 1 Cs py + 274 0.025743 -0.091372 1 Cs px 275 -0.091372 -0.025743 1 Cs py + Vector 19 Occ=1.000000D+00 E=-2.812539D+01 - MO Center= 8.8D-14, -1.3D-14, 3.3D-15, r^2= 9.7D-03 + MO Center= -1.2D-10, 2.2D-10, -1.1D-11, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 128 0.191486 0.148503 1 Cs d -2 132 -0.148503 0.191486 1 Cs d 2 - 133 0.174010 0.134950 1 Cs d -2 137 -0.134950 0.174010 1 Cs d 2 - 123 0.116965 0.090710 1 Cs d -2 127 -0.090710 0.116965 1 Cs d 2 - 347 -0.095727 -0.074239 1 Cs d -1 349 -0.074239 0.095727 1 Cs d 1 - 352 -0.086991 -0.067464 1 Cs d -1 354 -0.067464 0.086991 1 Cs d 1 - + 132 0.221253 -0.096770 1 Cs d 2 128 -0.096770 -0.221253 1 Cs d -2 + 137 0.201060 -0.087938 1 Cs d 2 133 -0.087938 -0.201060 1 Cs d -2 + 127 0.135147 -0.059110 1 Cs d 2 123 -0.059110 -0.135147 1 Cs d -2 + 349 0.110761 -0.048377 1 Cs d 1 347 0.048377 0.110454 1 Cs d -1 + 354 0.100653 -0.043962 1 Cs d 1 352 0.043962 0.100374 1 Cs d -1 + Vector 20 Occ=1.000000D+00 E=-2.812537D+01 - MO Center= 6.1D-14, 4.7D-15, 2.3D-14, r^2= 7.3D-03 + MO Center= 5.3D-12, 7.1D-11, -3.0D-11, r^2= 7.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 0.242288 0.000822 1 Cs d 0 353 0.220177 0.000747 1 Cs d 0 - 129 -0.000712 0.209863 1 Cs d -1 131 0.209863 0.000712 1 Cs d 1 - 134 -0.000647 0.190711 1 Cs d -1 136 0.190711 0.000647 1 Cs d 1 - 343 0.147996 0.000502 1 Cs d 0 124 -0.000435 0.128190 1 Cs d -1 - 126 0.128190 0.000435 1 Cs d 1 358 0.079569 0.000270 1 Cs d 0 - + 348 -0.009017 -0.241294 1 Cs d 0 353 -0.008194 -0.219273 1 Cs d 0 + 129 0.209031 -0.007828 1 Cs d -1 131 -0.007792 -0.208973 1 Cs d 1 + 134 0.189954 -0.007114 1 Cs d -1 136 -0.007081 -0.189902 1 Cs d 1 + 343 -0.005508 -0.147389 1 Cs d 0 124 0.127682 -0.004782 1 Cs d -1 + 126 -0.004760 -0.127647 1 Cs d 1 358 -0.002961 -0.079243 1 Cs d 0 + Vector 21 Occ=1.000000D+00 E=-2.812535D+01 - MO Center= -1.5D-14, -9.7D-15, -1.6D-14, r^2= 6.0D-03 + MO Center= -1.2D-12, 6.4D-14, 1.2D-11, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.191245 -0.148840 1 Cs d 0 135 -0.173792 -0.135257 1 Cs d 0 - 349 0.165595 0.128878 1 Cs d 1 347 0.128878 -0.165595 1 Cs d -1 - 354 0.150483 0.117116 1 Cs d 1 352 0.117116 -0.150483 1 Cs d -1 - 125 -0.116817 -0.090916 1 Cs d 0 344 0.101150 0.078722 1 Cs d 1 - 342 0.078722 -0.101150 1 Cs d -1 140 -0.062810 -0.048883 1 Cs d 0 - + 130 0.242339 0.000062 1 Cs d 0 135 0.220222 0.000056 1 Cs d 0 + 347 -0.000020 0.209912 1 Cs d -1 349 -0.209760 -0.000087 1 Cs d 1 + 352 -0.000019 0.190756 1 Cs d -1 354 -0.190617 -0.000079 1 Cs d 1 + 125 0.148027 0.000038 1 Cs d 0 342 -0.000012 0.128220 1 Cs d -1 + 344 -0.128127 -0.000053 1 Cs d 1 140 0.079590 0.000020 1 Cs d 0 + Vector 22 Occ=1.000000D+00 E=-2.812533D+01 - MO Center= -3.6D-14, -6.4D-16, -5.8D-14, r^2= 2.4D-03 + MO Center= 3.9D-11, -6.2D-11, 3.3D-12, r^2= 2.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 346 -0.000496 -0.242305 1 Cs d -2 350 -0.242305 0.000496 1 Cs d 2 - 351 -0.000450 -0.220193 1 Cs d -2 355 -0.220193 0.000450 1 Cs d 2 - 341 -0.000303 -0.148007 1 Cs d -2 345 -0.148007 0.000303 1 Cs d 2 - 131 0.121173 -0.000248 1 Cs d 1 129 -0.000248 -0.121173 1 Cs d -1 - 136 0.110115 -0.000225 1 Cs d 1 134 -0.000225 -0.110115 1 Cs d -1 - + 350 -0.128600 -0.205357 1 Cs d 2 346 0.205357 -0.128600 1 Cs d -2 + 351 0.186616 -0.116864 1 Cs d -2 355 -0.116864 -0.186616 1 Cs d 2 + 341 0.125438 -0.078553 1 Cs d -2 345 -0.078553 -0.125438 1 Cs d 2 + 131 0.064318 0.102872 1 Cs d 1 129 0.102520 -0.064305 1 Cs d -1 + 136 0.058448 0.093484 1 Cs d 1 134 0.093164 -0.058436 1 Cs d -1 + Vector 23 Occ=1.000000D+00 E=-2.758490D+01 - MO Center= -1.7D-13, 7.6D-15, 5.8D-15, r^2= 1.2D-02 + MO Center= -4.6D-12, -1.3D-12, -1.8D-13, r^2= 1.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 128 -0.251590 -0.096235 1 Cs d -2 132 -0.096235 0.251590 1 Cs d 2 - 133 -0.234079 -0.089537 1 Cs d -2 137 -0.089537 0.234079 1 Cs d 2 - 123 -0.150788 -0.057678 1 Cs d -2 127 -0.057678 0.150788 1 Cs d 2 - 138 -0.087083 -0.033310 1 Cs d -2 142 -0.033310 0.087083 1 Cs d 2 - 118 -0.059283 -0.022676 1 Cs d -2 122 -0.022676 0.059283 1 Cs d 2 - + 132 0.223806 -0.149899 1 Cs d 2 128 0.149900 0.223805 1 Cs d -2 + 137 0.208229 -0.139466 1 Cs d 2 133 0.139467 0.208228 1 Cs d -2 + 127 0.134136 -0.089840 1 Cs d 2 123 0.089841 0.134135 1 Cs d -2 + 142 0.077467 -0.051885 1 Cs d 2 138 0.051885 0.077466 1 Cs d -2 + 122 0.052737 -0.035321 1 Cs d 2 118 0.035322 0.052736 1 Cs d -2 + Vector 24 Occ=1.000000D+00 E=-2.758488D+01 - MO Center= -1.4D-13, 3.0D-15, 1.0D-13, r^2= 9.9D-03 + MO Center= -3.5D-13, 2.1D-13, 5.4D-12, r^2= 9.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 -0.240921 0.000463 1 Cs d 1 129 0.000463 0.240921 1 Cs d -1 - 136 -0.224152 0.000430 1 Cs d 1 134 0.000430 0.224152 1 Cs d -1 - 126 -0.144393 0.000277 1 Cs d 1 124 0.000277 0.144393 1 Cs d -1 - 346 -0.000231 -0.120481 1 Cs d -2 350 -0.120481 0.000231 1 Cs d 2 - 351 -0.000215 -0.112096 1 Cs d -2 355 -0.112096 0.000215 1 Cs d 2 - + 129 -0.160453 0.179725 1 Cs d -1 131 -0.179717 -0.160439 1 Cs d 1 + 134 -0.149285 0.167216 1 Cs d -1 136 -0.167208 -0.149273 1 Cs d 1 + 124 -0.096166 0.107716 1 Cs d -1 126 -0.107711 -0.096157 1 Cs d 1 + 346 0.080227 -0.089893 1 Cs d -2 350 -0.089859 -0.080247 1 Cs d 2 + 351 0.074643 -0.083637 1 Cs d -2 355 -0.083605 -0.074662 1 Cs d 2 + Vector 25 Occ=1.000000D+00 E=-2.758486D+01 - MO Center= -2.7D-14, -8.4D-15, 2.2D-13, r^2= 1.1D-02 + MO Center= -5.1D-13, -3.7D-13, 1.1D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.249402 0.157661 1 Cs d 0 135 0.232044 0.146688 1 Cs d 0 - 125 0.149476 0.094493 1 Cs d 0 347 0.091042 -0.144017 1 Cs d -1 - 349 0.144017 0.091042 1 Cs d 1 352 0.084705 -0.133994 1 Cs d -1 - 354 0.133994 0.084705 1 Cs d 1 140 0.086326 0.054572 1 Cs d 0 - 342 0.054565 -0.086315 1 Cs d -1 344 0.086315 0.054565 1 Cs d 1 - + 130 -0.295031 -0.001783 1 Cs d 0 135 -0.274497 -0.001659 1 Cs d 0 + 125 -0.176824 -0.001069 1 Cs d 0 347 -0.001240 0.171097 1 Cs d -1 + 349 -0.169634 -0.000819 1 Cs d 1 352 -0.001154 0.159189 1 Cs d -1 + 354 -0.157829 -0.000762 1 Cs d 1 342 -0.000743 0.102545 1 Cs d -1 + 140 -0.102120 -0.000617 1 Cs d 0 344 -0.101669 -0.000491 1 Cs d 1 + Vector 26 Occ=1.000000D+00 E=-2.758484D+01 - MO Center= 3.8D-14, 3.3D-15, 1.4D-13, r^2= 5.0D-03 + MO Center= -1.1D-12, -1.8D-12, 2.2D-12, r^2= 5.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 0.295095 0.001033 1 Cs d 0 353 0.274558 0.000961 1 Cs d 0 - 343 0.176862 0.000619 1 Cs d 0 129 0.000596 -0.170344 1 Cs d -1 - 131 -0.170344 -0.000596 1 Cs d 1 134 0.000555 -0.158488 1 Cs d -1 - 136 -0.158488 -0.000555 1 Cs d 1 358 0.102137 0.000357 1 Cs d 0 - 124 0.000357 -0.102094 1 Cs d -1 126 -0.102094 -0.000357 1 Cs d 1 - + 348 0.183911 0.230767 1 Cs d 0 353 0.171112 0.214706 1 Cs d 0 + 343 0.110225 0.138308 1 Cs d 0 131 -0.106169 -0.133214 1 Cs d 1 + 129 0.133207 -0.106157 1 Cs d -1 136 -0.098779 -0.123942 1 Cs d 1 + 134 0.123936 -0.098769 1 Cs d -1 358 0.063655 0.079872 1 Cs d 0 + 126 -0.063631 -0.079840 1 Cs d 1 124 0.079836 -0.063624 1 Cs d -1 + Vector 27 Occ=1.000000D+00 E=-2.758483D+01 - MO Center= 2.0D-14, -2.6D-15, 2.6D-15, r^2= 2.5D-03 + MO Center= -9.1D-13, 1.1D-13, -3.2D-13, r^2= 2.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 349 0.072843 -0.229662 1 Cs d 1 347 0.229662 0.072843 1 Cs d -1 - 354 0.067774 -0.213679 1 Cs d 1 352 0.213679 0.067774 1 Cs d -1 - 344 0.043658 -0.137646 1 Cs d 1 342 0.137646 0.043658 1 Cs d -1 - 132 -0.036415 0.114811 1 Cs d 2 128 0.114811 0.036415 1 Cs d -2 - 137 -0.033881 0.106821 1 Cs d 2 133 0.106821 0.033881 1 Cs d -2 - + 349 -0.232102 -0.066549 1 Cs d 1 347 0.066543 -0.231026 1 Cs d -1 + 354 -0.215949 -0.061918 1 Cs d 1 352 0.061912 -0.214948 1 Cs d -1 + 344 -0.139108 -0.039886 1 Cs d 1 342 0.039882 -0.138463 1 Cs d -1 + 128 0.033266 -0.115763 1 Cs d -2 132 0.115761 0.033269 1 Cs d 2 + 133 0.030951 -0.107707 1 Cs d -2 137 0.107704 0.030954 1 Cs d 2 + Vector 28 Occ=1.000000D+00 E=-2.758481D+01 - MO Center= -6.8D-22, 1.8D-21, 2.1D-22, r^2= 2.6D-18 + MO Center= 9.9D-15, -3.8D-15, 2.7D-15, r^2= 7.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 0.269364 -0.001309 1 Cs d 2 346 -0.001309 -0.269364 1 Cs d -2 - 355 0.250618 -0.001218 1 Cs d 2 351 -0.001218 -0.250618 1 Cs d -2 - 345 0.161440 -0.000785 1 Cs d 2 341 -0.000785 -0.161440 1 Cs d -2 - 360 0.093232 -0.000453 1 Cs d 2 356 -0.000453 -0.093232 1 Cs d -2 - 340 0.063472 -0.000309 1 Cs d 2 336 -0.000309 -0.063472 1 Cs d -2 - + 350 0.235694 -0.130402 1 Cs d 2 346 -0.130411 -0.235684 1 Cs d -2 + 355 0.219291 -0.121326 1 Cs d 2 351 -0.121335 -0.219282 1 Cs d -2 + 345 0.141260 -0.078155 1 Cs d 2 341 -0.078160 -0.141254 1 Cs d -2 + 360 0.081578 -0.045134 1 Cs d 2 356 -0.045137 -0.081574 1 Cs d -2 + 340 0.055538 -0.030727 1 Cs d 2 336 -0.030730 -0.055536 1 Cs d -2 + Vector 29 Occ=1.000000D+00 E=-9.323538D+00 - MO Center= -1.5D-12, 2.8D-12, -2.1D-13, r^2= 4.2D-03 + MO Center= 4.6D-10, 3.0D-10, -2.9D-10, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 23 0.159277 0.948558 1 Cs s 21 -0.145337 -0.865538 1 Cs s - 24 0.095997 0.571703 1 Cs s 22 -0.081150 -0.483278 1 Cs s - 19 0.055555 0.330850 1 Cs s 18 0.025217 0.150177 1 Cs s - 16 -0.008198 -0.048824 1 Cs s 15 -0.005281 -0.031448 1 Cs s - - Vector 30 Occ=1.000000D+00 E=-9.322314D+00 - MO Center= -4.8D-19, -1.3D-18, 1.6D-19, r^2= 1.6D-15 + 23 0.961838 0.000000 1 Cs s 21 -0.877655 0.000000 1 Cs s + 24 0.579706 -0.000000 1 Cs s 22 -0.490044 -0.000000 1 Cs s + 19 0.335482 0.000000 1 Cs s 18 0.152280 -0.000000 1 Cs s + 16 -0.049508 -0.000000 1 Cs s 15 -0.031888 0.000000 1 Cs s + + Vector 30 Occ=1.000000D+00 E=-9.322315D+00 + MO Center= -3.0D-15, -1.7D-15, -4.1D-15, r^2= 5.3D-15 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 241 0.330119 0.903108 1 Cs s 239 -0.301205 -0.824007 1 Cs s - 242 0.199116 0.544721 1 Cs s 240 -0.168308 -0.460441 1 Cs s - 237 0.115165 0.315056 1 Cs s 236 0.052270 0.142995 1 Cs s - 234 -0.016995 -0.046493 1 Cs s 233 -0.010946 -0.029946 1 Cs s - + 241 -0.866188 -0.417493 1 Cs s 239 0.790321 0.380926 1 Cs s + 242 -0.522452 -0.251816 1 Cs s 240 0.441618 0.212855 1 Cs s + 237 -0.302176 -0.145646 1 Cs s 236 -0.137149 -0.066104 1 Cs s + 234 0.044592 0.021493 1 Cs s 233 0.028721 0.013843 1 Cs s + Vector 31 Occ=1.000000D+00 E=-7.262717D+00 - MO Center= -5.1D-12, -3.3D-12, -3.5D-13, r^2= 5.5D-02 + MO Center= -3.5D-10, -2.1D-10, -9.6D-11, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 75 -0.207601 0.298568 1 Cs py 74 -0.298568 -0.207601 1 Cs px - 294 0.298453 0.207521 1 Cs pz 77 -0.223619 -0.155488 1 Cs px - 78 -0.155488 0.223619 1 Cs py 297 0.223483 0.155393 1 Cs pz - 68 0.195619 0.136019 1 Cs px 69 0.136019 -0.195619 1 Cs py - 288 -0.195478 -0.135920 1 Cs pz 66 0.069286 -0.099646 1 Cs py - + 75 0.190529 -0.309741 1 Cs py 74 0.309741 0.190529 1 Cs px + 294 -0.309622 -0.190456 1 Cs pz 78 0.142701 -0.231988 1 Cs py + 77 0.231988 0.142701 1 Cs px 297 -0.231847 -0.142614 1 Cs pz + 69 -0.124833 0.202940 1 Cs py 68 -0.202940 -0.124833 1 Cs px + 288 0.202793 0.124743 1 Cs pz 65 -0.103375 -0.063589 1 Cs px + Vector 32 Occ=1.000000D+00 E=-7.262598D+00 - MO Center= 2.4D-14, 2.4D-13, 1.7D-13, r^2= 2.5D-03 + MO Center= -4.9D-11, 6.7D-12, -7.8D-10, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.077351 -0.355401 1 Cs pz 292 0.077321 -0.355264 1 Cs px - 293 0.355264 0.077321 1 Cs py 79 0.057936 -0.266195 1 Cs pz - 295 0.057900 -0.266032 1 Cs px 296 0.266032 0.057900 1 Cs py - 70 -0.050680 0.232859 1 Cs pz 286 -0.050644 0.232691 1 Cs px - 287 -0.232691 -0.050644 1 Cs py 67 -0.025815 0.118612 1 Cs pz - - Vector 33 Occ=1.000000D+00 E=-6.735423D+00 - MO Center= 2.8D-12, 1.3D-11, -8.3D-13, r^2= 8.9D-02 + 76 0.363280 0.017899 1 Cs pz 293 -0.017892 0.363140 1 Cs py + 292 0.363140 0.017892 1 Cs px 79 0.272096 0.013406 1 Cs pz + 295 0.271930 0.013398 1 Cs px 296 -0.013398 0.271930 1 Cs py + 70 -0.238022 -0.011727 1 Cs pz 286 -0.237850 -0.011719 1 Cs px + 287 0.011719 -0.237850 1 Cs py 67 -0.121242 -0.005974 1 Cs pz + + Vector 33 Occ=1.000000D+00 E=-6.735424D+00 + MO Center= -6.9D-10, -3.9D-10, -2.2D-10, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 74 -0.034435 0.420133 1 Cs px 75 -0.420133 -0.034435 1 Cs py - 77 -0.030112 0.367385 1 Cs px 78 -0.367385 -0.030112 1 Cs py - 68 0.024258 -0.295966 1 Cs px 69 0.295966 0.024258 1 Cs py - 65 0.010355 -0.126332 1 Cs px 66 0.126332 0.010355 1 Cs py - 59 -0.005826 0.071075 1 Cs px 60 -0.071075 -0.005826 1 Cs py - + 74 0.369029 -0.203754 1 Cs px 75 0.203754 0.369028 1 Cs py + 77 0.322697 -0.178172 1 Cs px 78 0.178173 0.322696 1 Cs py + 68 -0.259965 0.143536 1 Cs px 69 -0.143536 -0.259964 1 Cs py + 65 -0.110965 0.061268 1 Cs px 66 -0.061268 -0.110965 1 Cs py + 59 0.062430 -0.034470 1 Cs px 60 0.034470 0.062430 1 Cs py + Vector 34 Occ=1.000000D+00 E=-6.735320D+00 - MO Center= -8.0D-13, 1.0D-12, 2.3D-13, r^2= 3.0D-02 + MO Center= 8.3D-11, 5.4D-11, -4.6D-10, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.243161 -0.421544 1 Cs pz 79 0.212639 -0.368631 1 Cs pz - 70 -0.171299 0.296964 1 Cs pz 292 -0.121696 0.210973 1 Cs px - 293 -0.210973 -0.121696 1 Cs py 295 -0.106387 0.184432 1 Cs px - 296 -0.184432 -0.106387 1 Cs py 286 0.085697 -0.148565 1 Cs px - 287 0.148565 0.085697 1 Cs py 67 -0.073115 0.126752 1 Cs pz - + 76 0.486579 -0.008254 1 Cs pz 79 0.425502 -0.007218 1 Cs pz + 70 -0.342779 0.005814 1 Cs pz 293 -0.004131 -0.243521 1 Cs py + 292 -0.243521 0.004131 1 Cs px 296 -0.003611 -0.212886 1 Cs py + 295 -0.212886 0.003611 1 Cs px 287 0.002909 0.171485 1 Cs py + 286 0.171484 -0.002909 1 Cs px 67 -0.146307 0.002482 1 Cs pz + Vector 35 Occ=1.000000D+00 E=-6.735216D+00 - MO Center= -3.5D-12, -2.2D-12, -5.3D-13, r^2= 3.0D-02 + MO Center= 3.8D-10, 2.2D-10, 4.0D-11, r^2= 3.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 294 0.397767 0.280991 1 Cs pz 297 0.347739 0.245650 1 Cs pz - 288 -0.280107 -0.197873 1 Cs pz 75 0.140362 -0.198694 1 Cs py - 74 0.198694 0.140362 1 Cs px 78 0.122747 -0.173759 1 Cs py - 77 0.173759 0.122747 1 Cs px 69 -0.098882 0.139976 1 Cs py - 68 -0.139976 -0.098882 1 Cs px 285 -0.119597 -0.084486 1 Cs pz - + 294 -0.418142 -0.249663 1 Cs pz 297 -0.365551 -0.218262 1 Cs pz + 288 0.294455 0.175812 1 Cs pz 75 -0.124713 0.208873 1 Cs py + 74 -0.208872 -0.124713 1 Cs px 78 -0.109062 0.182660 1 Cs py + 77 -0.182660 -0.109062 1 Cs px 69 0.087857 -0.147146 1 Cs py + 68 0.147145 0.087858 1 Cs px 285 0.125723 0.075066 1 Cs pz + Vector 36 Occ=1.000000D+00 E=-6.735113D+00 - MO Center= 1.2D-21, -5.3D-20, -5.8D-20, r^2= 1.4D-16 + MO Center= 2.7D-16, 7.4D-17, 2.5D-16, r^2= 9.0D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 293 -0.370616 -0.201115 1 Cs py 292 0.201115 -0.370616 1 Cs px - 296 -0.324013 -0.175826 1 Cs py 295 0.175826 -0.324013 1 Cs px - 287 0.260991 0.141627 1 Cs py 286 -0.141627 0.260991 1 Cs px - 284 0.111430 0.060468 1 Cs py 283 -0.060468 0.111430 1 Cs px - 278 -0.062682 -0.034014 1 Cs py 277 0.034014 -0.062682 1 Cs px - + 292 0.390004 -0.160314 1 Cs px 293 -0.160314 -0.390004 1 Cs py + 295 0.340963 -0.140155 1 Cs px 296 -0.140155 -0.340963 1 Cs py + 286 -0.274644 0.112894 1 Cs px 287 0.112894 0.274644 1 Cs py + 283 -0.117259 0.048200 1 Cs px 284 0.048200 0.117259 1 Cs py + 277 0.065961 -0.027114 1 Cs px 278 -0.027114 -0.065961 1 Cs py + Vector 37 Occ=1.000000D+00 E=-3.303961D+00 - MO Center= 1.5D-12, 1.1D-12, -2.3D-13, r^2= 9.0D-02 + MO Center= -4.4D-12, -1.6D-11, -4.1D-11, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.297678 -0.099744 1 Cs d -2 147 0.099744 0.297678 1 Cs d 2 - 148 0.225816 -0.075665 1 Cs d -2 152 0.075665 0.225816 1 Cs d 2 - 362 -0.148304 0.049693 1 Cs d -1 364 0.049693 0.148304 1 Cs d 1 - 138 0.130160 -0.043613 1 Cs d -2 142 0.043613 0.130160 1 Cs d 2 - 367 -0.112404 0.037664 1 Cs d -1 369 0.037664 0.112404 1 Cs d 1 - + 143 0.178280 -0.258413 1 Cs d -2 147 0.258413 0.178280 1 Cs d 2 + 148 0.135242 -0.196030 1 Cs d -2 152 0.196030 0.135242 1 Cs d 2 + 362 -0.088819 0.128742 1 Cs d -1 364 0.128742 0.088819 1 Cs d 1 + 138 0.077953 -0.112991 1 Cs d -2 142 0.112991 0.077953 1 Cs d 2 + 367 -0.067319 0.097578 1 Cs d -1 369 0.097578 0.067319 1 Cs d 1 + Vector 38 Occ=1.000000D+00 E=-3.303890D+00 - MO Center= 7.7D-14, -1.1D-13, 3.6D-13, r^2= 6.8D-02 + MO Center= 6.3D-12, 7.6D-12, 2.3D-11, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.273606 -0.152136 1 Cs d 0 146 0.237807 -0.132230 1 Cs d 1 - 144 0.132230 0.237807 1 Cs d -1 368 0.207381 -0.115312 1 Cs d 0 - 151 0.180403 -0.100311 1 Cs d 1 149 0.100311 0.180403 1 Cs d -1 - 358 0.119599 -0.066502 1 Cs d 0 141 0.103977 -0.057815 1 Cs d 1 - 139 0.057815 0.103977 1 Cs d -1 348 -0.092505 0.051436 1 Cs d 0 - + 363 0.311041 0.035481 1 Cs d 0 146 0.270344 0.030839 1 Cs d 1 + 144 -0.030839 0.270344 1 Cs d -1 368 0.235755 0.026893 1 Cs d 0 + 151 0.205086 0.023395 1 Cs d 1 149 -0.023395 0.205086 1 Cs d -1 + 358 0.135963 0.015510 1 Cs d 0 141 0.118203 0.013484 1 Cs d 1 + 139 -0.013484 0.118203 1 Cs d -1 348 -0.105161 -0.011996 1 Cs d 0 + Vector 39 Occ=1.000000D+00 E=-3.303818D+00 - MO Center= -1.8D-12, -9.2D-13, 3.9D-13, r^2= 8.9D-02 + MO Center= 2.7D-11, 1.4D-11, 7.6D-11, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -0.312691 -0.033095 1 Cs d 0 364 0.269821 0.028557 1 Cs d 1 - 362 0.028557 -0.269821 1 Cs d -1 150 -0.237217 -0.025107 1 Cs d 0 - 369 0.204518 0.021646 1 Cs d 1 367 0.021646 -0.204518 1 Cs d -1 - 140 -0.136714 -0.014470 1 Cs d 0 359 0.117940 0.012483 1 Cs d 1 - 357 0.012483 -0.117940 1 Cs d -1 130 0.105744 0.011192 1 Cs d 0 - + 145 0.314437 0.000157 1 Cs d 0 364 -0.271328 -0.000136 1 Cs d 1 + 362 -0.000136 0.271328 1 Cs d -1 150 0.238542 0.000119 1 Cs d 0 + 369 -0.205660 -0.000103 1 Cs d 1 367 -0.000103 0.205660 1 Cs d -1 + 140 0.137477 0.000069 1 Cs d 0 359 -0.118599 -0.000059 1 Cs d 1 + 357 -0.000059 0.118599 1 Cs d -1 130 -0.106334 -0.000053 1 Cs d 0 + Vector 40 Occ=1.000000D+00 E=-3.303746D+00 - MO Center= -9.9D-13, -9.1D-14, -3.8D-14, r^2= 2.3D-02 + MO Center= 1.4D-11, 4.1D-12, 6.0D-12, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 -0.098757 0.297590 1 Cs d -2 365 0.297590 0.098757 1 Cs d 2 - 366 -0.074858 0.225572 1 Cs d -2 370 0.225572 0.074858 1 Cs d 2 - 144 -0.049558 0.149334 1 Cs d -1 146 -0.149334 -0.049558 1 Cs d 1 - 356 -0.043166 0.130073 1 Cs d -2 360 0.130073 0.043166 1 Cs d 2 - 149 -0.037597 0.113293 1 Cs d -1 151 -0.113293 -0.037597 1 Cs d 1 - + 365 0.313526 -0.003786 1 Cs d 2 361 0.003786 0.313526 1 Cs d -2 + 370 0.237651 -0.002870 1 Cs d 2 366 0.002870 0.237651 1 Cs d -2 + 144 0.001900 0.157331 1 Cs d -1 146 -0.157331 0.001900 1 Cs d 1 + 360 0.137039 -0.001655 1 Cs d 2 356 0.001655 0.137039 1 Cs d -2 + 149 0.001442 0.119360 1 Cs d -1 151 -0.119360 0.001441 1 Cs d 1 + Vector 41 Occ=1.000000D+00 E=-3.214197D+00 - MO Center= -7.1D-12, -1.3D-13, -3.5D-13, r^2= 1.2D-01 + MO Center= -5.3D-12, -3.5D-11, -5.5D-11, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.341586 -0.068096 1 Cs d -2 147 -0.068096 -0.341586 1 Cs d 2 - 148 0.268031 -0.053432 1 Cs d -2 152 -0.053432 -0.268031 1 Cs d 2 - 138 0.142150 -0.028338 1 Cs d -2 142 -0.028338 -0.142150 1 Cs d 2 - 128 -0.115858 0.023096 1 Cs d -2 132 0.023096 0.115858 1 Cs d 2 - 133 -0.076362 0.015223 1 Cs d -2 137 0.015223 0.076362 1 Cs d 2 - + 147 -0.319412 0.138996 1 Cs d 2 143 -0.139113 -0.319280 1 Cs d -2 + 152 -0.250632 0.109066 1 Cs d 2 148 -0.109158 -0.250528 1 Cs d -2 + 142 -0.132922 0.057843 1 Cs d 2 138 -0.057891 -0.132867 1 Cs d -2 + 132 0.108337 -0.047144 1 Cs d 2 128 0.047184 0.108292 1 Cs d -2 + 137 0.071405 -0.031073 1 Cs d 2 133 0.031099 0.071375 1 Cs d -2 + Vector 42 Occ=1.000000D+00 E=-3.214127D+00 - MO Center= -4.8D-12, 1.0D-13, -2.9D-13, r^2= 9.2D-02 + MO Center= 1.4D-10, 6.0D-11, 1.2D-10, r^2= 9.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 0.306951 0.051776 1 Cs d 1 144 0.051776 -0.306951 1 Cs d -1 - 151 0.240861 0.040628 1 Cs d 1 149 0.040628 -0.240861 1 Cs d -1 - 361 -0.025999 0.154136 1 Cs d -2 365 0.154136 0.025999 1 Cs d 2 - 141 0.127731 0.021545 1 Cs d 1 139 0.021545 -0.127731 1 Cs d -1 - 366 -0.020383 0.120840 1 Cs d -2 370 0.120840 0.020383 1 Cs d 2 - + 144 -0.116811 -0.288545 1 Cs d -1 146 0.288492 -0.116827 1 Cs d 1 + 149 -0.091660 -0.226418 1 Cs d -1 151 0.226376 -0.091673 1 Cs d 1 + 365 0.144884 -0.058664 1 Cs d 2 361 0.058657 0.144876 1 Cs d -2 + 139 -0.048609 -0.120072 1 Cs d -1 141 0.120050 -0.048615 1 Cs d 1 + 370 0.113587 -0.045992 1 Cs d 2 366 0.045987 0.113581 1 Cs d -2 + Vector 43 Occ=1.000000D+00 E=-3.214057D+00 - MO Center= -8.8D-13, 1.1D-12, -2.5D-13, r^2= 1.2D-01 + MO Center= 3.6D-11, 2.0D-11, 9.0D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -0.356281 -0.134844 1 Cs d 0 150 -0.279576 -0.105813 1 Cs d 0 - 362 -0.078187 0.206582 1 Cs d -1 364 -0.206582 -0.078187 1 Cs d 1 - 367 -0.061299 0.161962 1 Cs d -1 369 -0.161962 -0.061299 1 Cs d 1 - 140 -0.148253 -0.056110 1 Cs d 0 130 0.120843 0.045736 1 Cs d 0 - 357 -0.032526 0.085939 1 Cs d -1 359 -0.085939 -0.032526 1 Cs d 1 - - Vector 44 Occ=1.000000D+00 E=-3.213987D+00 - MO Center= 2.6D-13, -2.3D-13, -3.5D-13, r^2= 4.6D-02 + 145 -0.380922 0.001512 1 Cs d 0 150 -0.298912 0.001187 1 Cs d 0 + 362 0.000844 0.220907 1 Cs d -1 364 -0.220833 0.000910 1 Cs d 1 + 367 0.000662 0.173193 1 Cs d -1 369 -0.173135 0.000713 1 Cs d 1 + 140 -0.158506 0.000629 1 Cs d 0 130 0.129200 -0.000513 1 Cs d 0 + 357 0.000351 0.091898 1 Cs d -1 359 -0.091867 0.000378 1 Cs d 1 + + Vector 44 Occ=1.000000D+00 E=-3.213988D+00 + MO Center= 1.2D-11, -1.1D-11, 5.9D-12, r^2= 4.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 0.323006 -0.204457 1 Cs d 0 368 0.253246 -0.160300 1 Cs d 0 - 144 -0.117539 -0.185691 1 Cs d -1 146 -0.185691 0.117539 1 Cs d 1 - 149 -0.092236 -0.145716 1 Cs d -1 151 -0.145716 0.092236 1 Cs d 1 - 358 0.134366 -0.085052 1 Cs d 0 348 -0.109530 0.069331 1 Cs d 0 - 139 -0.048907 -0.077265 1 Cs d -1 141 -0.077265 0.048907 1 Cs d 1 - + 363 -0.366727 -0.107855 1 Cs d 0 368 -0.287524 -0.084562 1 Cs d 0 + 146 0.210862 0.061989 1 Cs d 1 144 -0.062019 0.210788 1 Cs d -1 + 151 0.165469 0.048645 1 Cs d 1 149 -0.048668 0.165411 1 Cs d -1 + 358 -0.152554 -0.044866 1 Cs d 0 348 0.124356 0.036573 1 Cs d 0 + 141 0.087739 0.025793 1 Cs d 1 139 -0.025806 0.087708 1 Cs d -1 + Vector 45 Occ=1.000000D+00 E=-3.213918D+00 - MO Center= 1.1D-12, 1.1D-12, -7.3D-14, r^2= 2.3D-02 + MO Center= 3.8D-11, 3.6D-11, -3.7D-11, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 364 0.185503 0.250715 1 Cs d 1 362 -0.250715 0.185503 1 Cs d -1 - 369 0.145443 0.196573 1 Cs d 1 367 -0.196573 0.145443 1 Cs d -1 - 147 -0.092355 -0.124822 1 Cs d 2 143 -0.124822 0.092355 1 Cs d -2 - 359 0.077164 0.104290 1 Cs d 1 357 -0.104290 0.077164 1 Cs d -1 - 152 -0.072476 -0.097954 1 Cs d 2 148 -0.097954 0.072476 1 Cs d -2 - + 364 -0.233931 -0.206249 1 Cs d 1 362 0.206249 -0.233861 1 Cs d -1 + 369 -0.183413 -0.161709 1 Cs d 1 367 0.161709 -0.183358 1 Cs d -1 + 143 0.102605 -0.116630 1 Cs d -2 147 0.116267 0.102763 1 Cs d 2 + 359 -0.097308 -0.085793 1 Cs d 1 357 0.085793 -0.097279 1 Cs d -1 + 148 0.080519 -0.091525 1 Cs d -2 152 0.091240 0.080643 1 Cs d 2 + Vector 46 Occ=1.000000D+00 E=-3.213849D+00 - MO Center= 6.0D-22, -4.1D-20, -3.1D-22, r^2= 2.0D-15 + MO Center= 5.4D-14, -6.2D-14, -4.8D-14, r^2= 3.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 365 -0.288455 0.195419 1 Cs d 2 361 0.195419 0.288455 1 Cs d -2 - 370 -0.226168 0.153222 1 Cs d 2 366 0.153222 0.226168 1 Cs d -2 - 360 -0.119984 0.081285 1 Cs d 2 356 0.081285 0.119984 1 Cs d -2 - 350 0.097814 -0.066266 1 Cs d 2 346 -0.066266 -0.097814 1 Cs d -2 - 355 0.064458 -0.043669 1 Cs d 2 351 -0.043669 -0.064458 1 Cs d -2 - + 361 0.229252 0.262341 1 Cs d -2 365 -0.262337 0.229250 1 Cs d 2 + 366 0.179749 0.205693 1 Cs d -2 370 -0.205690 0.179748 1 Cs d 2 + 356 0.095358 0.109121 1 Cs d -2 360 -0.109120 0.095357 1 Cs d 2 + 346 -0.077739 -0.088959 1 Cs d -2 350 0.088958 -0.077738 1 Cs d 2 + 351 -0.051229 -0.058623 1 Cs d -2 355 0.058622 -0.051229 1 Cs d 2 + Vector 47 Occ=1.000000D+00 E=-1.309995D+00 - MO Center= -1.5D-11, -1.3D-11, -1.1D-11, r^2= 3.0D-01 + MO Center= 3.0D-09, 1.4D-09, -4.9D-09, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 0.422831 0.646510 1 Cs s 24 -0.368405 -0.563292 1 Cs s - 25 0.363722 0.556132 1 Cs s 23 -0.330640 -0.505549 1 Cs s - 21 0.216091 0.330403 1 Cs s 22 0.121281 0.185439 1 Cs s - 19 -0.071456 -0.109256 1 Cs s 18 -0.032234 -0.049285 1 Cs s - 28 0.015529 0.023744 1 Cs s - + 26 0.772503 0.000000 1 Cs s 24 -0.673068 0.000000 1 Cs s + 25 0.664512 -0.000000 1 Cs s 23 -0.604072 0.000000 1 Cs s + 21 0.394793 0.000000 1 Cs s 22 0.221577 -0.000000 1 Cs s + 19 -0.130549 0.000000 1 Cs s 18 -0.058890 -0.000000 1 Cs s + 28 0.028372 0.000000 1 Cs s + Vector 48 Occ=1.000000D+00 E=-1.306549D+00 - MO Center= 4.6D-18, 4.0D-18, -1.3D-17, r^2= 1.1D-11 + MO Center= 3.0D-16, -4.4D-15, -2.3D-14, r^2= 1.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 0.582385 0.516766 1 Cs s 242 -0.501370 -0.444879 1 Cs s - 243 0.490032 0.434818 1 Cs s 241 -0.449692 -0.399023 1 Cs s - 239 0.294365 0.261198 1 Cs s 240 0.165065 0.146467 1 Cs s - 237 -0.097327 -0.086361 1 Cs s 236 -0.043917 -0.038969 1 Cs s - 246 0.020611 0.018289 1 Cs s - - Vector 49 Occ=1.000000D+00 E=-7.271733D-01 - MO Center= 7.8D-12, 4.9D-12, 2.1D-12, r^2= 4.5D-01 + 244 0.158543 -0.762289 1 Cs s 242 -0.136488 0.656248 1 Cs s + 243 0.133401 -0.641406 1 Cs s 241 -0.122420 0.588605 1 Cs s + 239 0.080135 -0.385297 1 Cs s 240 0.044936 -0.216055 1 Cs s + 237 -0.026495 0.127393 1 Cs s 236 -0.011955 0.057483 1 Cs s + 246 0.005611 -0.026978 1 Cs s + + Vector 49 Occ=1.000000D+00 E=-7.271734D-01 + MO Center= -2.1D-09, -4.0D-09, -3.8D-09, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.228512 0.299013 1 Cs py 83 -0.299013 -0.228512 1 Cs px - 303 0.297090 0.227042 1 Cs pz 81 -0.145398 0.190256 1 Cs py - 80 -0.190256 -0.145398 1 Cs px 300 0.187069 0.142961 1 Cs pz - 75 0.108878 -0.142470 1 Cs py 74 0.142470 0.108878 1 Cs px - 294 -0.140401 -0.107297 1 Cs pz 78 0.093490 -0.122334 1 Cs py - - Vector 50 Occ=1.000000D+00 E=-7.267463D-01 - MO Center= 1.4D-12, -6.2D-12, -2.0D-11, r^2= 1.4D-01 + 84 0.369135 -0.073251 1 Cs py 83 0.073251 0.369135 1 Cs px + 303 -0.072779 -0.366761 1 Cs pz 81 0.234874 -0.046608 1 Cs py + 80 0.046608 0.234874 1 Cs px 300 -0.045827 -0.230938 1 Cs pz + 75 -0.175881 0.034901 1 Cs py 74 -0.034901 -0.175881 1 Cs px + 294 0.034395 0.173327 1 Cs pz 78 -0.151022 0.029969 1 Cs py + + Vector 50 Occ=1.000000D+00 E=-7.267464D-01 + MO Center= 1.6D-10, 9.6D-10, -8.2D-09, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.207738 -0.316871 1 Cs pz 301 -0.206372 -0.314788 1 Cs px - 302 0.314788 -0.206372 1 Cs py 82 -0.132045 -0.201414 1 Cs pz - 298 -0.129815 -0.198011 1 Cs px 299 0.198011 -0.129815 1 Cs py - 76 0.098919 0.150885 1 Cs pz 292 0.097469 0.148673 1 Cs px - 293 -0.148673 0.097469 1 Cs py 79 0.085038 0.129712 1 Cs pz - + 85 -0.376860 -0.039224 1 Cs pz 301 -0.374383 -0.038966 1 Cs px + 302 0.038966 -0.374383 1 Cs py 82 -0.239545 -0.024932 1 Cs pz + 298 -0.235499 -0.024511 1 Cs px 299 0.024511 -0.235499 1 Cs py + 76 0.179450 0.018677 1 Cs pz 292 0.176820 0.018404 1 Cs px + 293 -0.018404 0.176820 1 Cs py 79 0.154269 0.016056 1 Cs pz + Vector 51 Occ=1.000000D+00 E=-6.600855D-01 - MO Center= 1.3D-11, -3.4D-12, -1.0D-11, r^2= 7.2D-01 + MO Center= 5.4D-10, -1.8D-09, -6.4D-09, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.430600 0.189923 1 Cs py 83 0.189923 0.430600 1 Cs px - 81 -0.223365 0.098518 1 Cs py 80 0.098518 0.223365 1 Cs px - 78 0.193714 -0.085440 1 Cs py 77 -0.085440 -0.193714 1 Cs px - 75 0.181048 -0.079854 1 Cs py 74 -0.079854 -0.181048 1 Cs px - 87 -0.126884 0.055964 1 Cs py 86 0.055964 0.126884 1 Cs px - + 83 0.026267 0.469890 1 Cs px 84 -0.469890 0.026267 1 Cs py + 80 0.013626 0.243746 1 Cs px 81 -0.243746 0.013626 1 Cs py + 77 -0.011817 -0.211389 1 Cs px 78 0.211389 -0.011817 1 Cs py + 74 -0.011044 -0.197568 1 Cs px 75 0.197568 -0.011044 1 Cs py + 86 0.007740 0.138461 1 Cs px 87 -0.138461 0.007740 1 Cs py + Vector 52 Occ=1.000000D+00 E=-6.595856D-01 - MO Center= 2.8D-12, -9.3D-12, 7.4D-12, r^2= 1.7D-01 + MO Center= -2.7D-11, -1.5D-09, -1.8D-08, r^2= 9.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.230168 0.488456 1 Cs pz 301 -0.119305 -0.253186 1 Cs px - 302 0.253186 -0.119305 1 Cs py 82 0.119161 0.252880 1 Cs pz - 79 -0.103623 -0.219906 1 Cs pz 76 -0.096661 -0.205131 1 Cs pz - 88 0.067944 0.144189 1 Cs pz 298 -0.061170 -0.129814 1 Cs px - 299 0.129814 -0.061170 1 Cs py 70 0.053437 0.113403 1 Cs pz - - Vector 53 Occ=1.000000D+00 E=-6.590927D-01 - MO Center= 8.1D-12, -1.4D-11, -7.3D-12, r^2= 2.4D-01 + 85 -0.539532 0.021714 1 Cs pz 301 0.279660 -0.011255 1 Cs px + 302 0.011255 0.279660 1 Cs py 82 -0.279323 0.011242 1 Cs pz + 79 0.242900 -0.009776 1 Cs pz 76 0.226581 -0.009119 1 Cs pz + 88 -0.159267 0.006410 1 Cs pz 298 0.143388 -0.005771 1 Cs px + 299 0.005771 0.143388 1 Cs py 70 -0.125261 0.005041 1 Cs pz + + Vector 53 Occ=1.000000D+00 E=-6.590928D-01 + MO Center= -1.3D-10, 5.0D-10, -2.1D-09, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 0.464909 -0.305396 1 Cs pz 300 0.237910 -0.156281 1 Cs pz - 83 0.224259 -0.147314 1 Cs px 84 -0.147314 -0.224259 1 Cs py - 297 -0.206512 0.135656 1 Cs pz 294 -0.193530 0.127129 1 Cs pz - 306 0.129390 -0.084995 1 Cs pz 80 0.115877 -0.076119 1 Cs px - 81 -0.076119 -0.115877 1 Cs py 288 0.106762 -0.070131 1 Cs pz - - Vector 54 Occ=1.000000D+00 E=-6.586067D-01 - MO Center= 3.3D-19, 5.8D-18, -3.0D-17, r^2= 4.8D-12 + 303 -0.104237 -0.546390 1 Cs pz 300 -0.053341 -0.279606 1 Cs pz + 84 -0.263564 0.050281 1 Cs py 83 -0.050281 -0.263563 1 Cs px + 297 0.046302 0.242706 1 Cs pz 294 0.043391 0.227448 1 Cs pz + 306 -0.029010 -0.152067 1 Cs pz 81 -0.136186 0.025981 1 Cs py + 80 -0.025980 -0.136186 1 Cs px 288 -0.023937 -0.125474 1 Cs pz + + Vector 54 Occ=1.000000D+00 E=-6.586068D-01 + MO Center= 3.4D-15, 5.9D-15, 2.6D-15, r^2= 8.0D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 302 -0.009315 0.478683 1 Cs py 301 -0.478683 -0.009315 1 Cs px - 299 -0.004758 0.244490 1 Cs py 298 -0.244490 -0.004758 1 Cs px - 296 0.004141 -0.212782 1 Cs py 295 0.212782 0.004141 1 Cs px - 293 0.003873 -0.199034 1 Cs py 292 0.199034 0.003873 1 Cs px - 305 -0.002597 0.133453 1 Cs py 304 -0.133453 -0.002597 1 Cs px - + 302 0.470460 0.088836 1 Cs py 301 -0.088836 0.470460 1 Cs px + 299 0.240290 0.045373 1 Cs py 298 -0.045373 0.240290 1 Cs px + 296 -0.209127 -0.039489 1 Cs py 295 0.039489 -0.209127 1 Cs px + 293 -0.195615 -0.036937 1 Cs py 292 0.036937 -0.195615 1 Cs px + 305 0.131161 0.024767 1 Cs py 304 -0.024767 0.131161 1 Cs px + Vector 55 Occ=1.000000D+00 E=-1.285027D-01 - MO Center= -6.0D-10, 4.8D-10, 4.1D-10, r^2= 2.1D+00 + MO Center= 1.1D-07, 1.9D-07, 1.3D-06, r^2= 1.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.293222 0.619877 1 Cs s 29 0.250785 0.530164 1 Cs s - 26 -0.151621 -0.320530 1 Cs s 25 -0.085919 -0.181634 1 Cs s - 27 -0.074580 -0.157663 1 Cs s 24 0.074559 0.157619 1 Cs s - 23 0.065248 0.137936 1 Cs s 21 -0.039338 -0.083160 1 Cs s - 22 -0.023196 -0.049037 1 Cs s 30 -0.013993 -0.029582 1 Cs s - - Vector 56 Occ=0.000000D+00 E= 1.631346D-03 - MO Center= -5.3D-15, 9.5D-15, 5.0D-15, r^2= 3.9D-11 + 28 0.685730 -0.000000 1 Cs s 29 0.586487 0.000000 1 Cs s + 26 -0.354582 -0.000000 1 Cs s 25 -0.200930 0.000000 1 Cs s + 27 -0.174413 0.000000 1 Cs s 24 0.174364 -0.000000 1 Cs s + 23 0.152590 0.000000 1 Cs s 21 -0.091995 0.000000 1 Cs s + 22 -0.054247 -0.000000 1 Cs s 30 -0.032724 -0.000000 1 Cs s + + Vector 56 Occ=0.000000D+00 E= 1.631340D-03 + MO Center= -6.4D-14, -2.4D-14, 4.8D-13, r^2= 4.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 249 -0.616924 1.094441 1 Cs s 248 0.251766 -0.446641 1 Cs s - 247 -0.169163 0.300101 1 Cs s 244 0.052773 -0.093621 1 Cs s - 246 0.024745 -0.043898 1 Cs s 243 0.022975 -0.040758 1 Cs s - 242 -0.021315 0.037814 1 Cs s 241 -0.021123 0.037473 1 Cs s - + 249 -1.201887 -0.365870 1 Cs s 248 0.490488 0.149311 1 Cs s + 247 -0.329564 -0.100323 1 Cs s 244 0.102812 0.031297 1 Cs s + 246 0.048207 0.014674 1 Cs s 243 0.044759 0.013625 1 Cs s + 242 -0.041526 -0.012641 1 Cs s 241 -0.041152 -0.012527 1 Cs s + Vector 57 Occ=0.000000D+00 E= 4.163589D-03 - MO Center= -6.8D-08, 1.2D-07, 5.1D-09, r^2= 8.8D+01 + MO Center= -2.2D-07, -2.4D-08, -1.2D-04, r^2= 1.7D+02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 1.391686 1.354713 1 Cs s 30 -1.102404 -1.073116 1 Cs s - 29 0.318399 0.309940 1 Cs s 28 -0.206012 -0.200539 1 Cs s - 27 0.073366 0.071417 1 Cs s 25 0.024863 0.024202 1 Cs s - 24 -0.018249 -0.017764 1 Cs s - - Vector 58 Occ=0.000000D+00 E= 6.413842D-03 - MO Center= -1.8D-07, -2.1D-07, -1.8D-10, r^2= 2.3D+01 + 31 1.942173 -0.000000 1 Cs s 30 -1.538465 0.000001 1 Cs s + 29 0.444343 -0.000000 1 Cs s 28 -0.287501 0.000000 1 Cs s + 27 0.102386 -0.000000 1 Cs s 25 0.034698 -0.000000 1 Cs s + 24 -0.025467 0.000000 1 Cs s + + Vector 58 Occ=0.000000D+00 E= 6.413814D-03 + MO Center= -3.2D-07, -5.3D-07, -3.8D-07, r^2= 2.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 96 0.483567 -0.416350 1 Cs py 95 0.416350 0.483567 1 Cs px - 90 0.114395 -0.098494 1 Cs py 89 0.098494 0.114395 1 Cs px - 87 -0.046589 0.040113 1 Cs py 86 -0.040113 -0.046589 1 Cs px - 84 -0.036426 0.031363 1 Cs py 83 -0.031363 -0.036426 1 Cs px - 81 -0.025539 0.021989 1 Cs py 80 -0.021989 -0.025539 1 Cs px - - Vector 59 Occ=0.000000D+00 E= 6.642903D-03 - MO Center= 9.9D-11, -2.4D-10, -3.2D-08, r^2= 4.5D+01 + 95 -0.293503 -0.566604 1 Cs px 96 -0.566600 0.293507 1 Cs py + 90 -0.134038 0.069434 1 Cs py 89 -0.069433 -0.134039 1 Cs px + 86 0.028277 0.054589 1 Cs px 87 0.054589 -0.028278 1 Cs py + 83 0.022109 0.042681 1 Cs px 84 0.042681 -0.022109 1 Cs py + 80 0.015501 0.029925 1 Cs px 81 0.029925 -0.015501 1 Cs py + + Vector 59 Occ=0.000000D+00 E= 6.642881D-03 + MO Center= 6.9D-09, -2.5D-08, 1.1D-04, r^2= 4.7D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 97 0.898845 -0.177633 1 Cs pz 91 0.206411 -0.040792 1 Cs pz - 88 -0.089091 0.017607 1 Cs pz 85 -0.066754 0.013192 1 Cs pz - 82 -0.044627 0.008819 1 Cs pz 79 0.030711 -0.006069 1 Cs pz - 76 0.027088 -0.005353 1 Cs pz - - Vector 60 Occ=0.000000D+00 E= 6.869242D-03 - MO Center= -3.5D-08, 2.6D-08, -2.1D-10, r^2= 2.4D+01 + 97 -0.916197 -0.007632 1 Cs pz 91 -0.210396 -0.001753 1 Cs pz + 88 0.090811 0.000756 1 Cs pz 85 0.068043 0.000567 1 Cs pz + 82 0.045489 0.000379 1 Cs pz 79 -0.031304 -0.000261 1 Cs pz + 76 -0.027610 -0.000230 1 Cs pz + + Vector 60 Occ=0.000000D+00 E= 6.869218D-03 + MO Center= -1.9D-07, -3.3D-07, 2.1D-07, r^2= 2.4D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 95 0.528010 0.392206 1 Cs px 96 -0.392206 0.528010 1 Cs py - 89 0.117729 0.087449 1 Cs px 90 -0.087449 0.117729 1 Cs py - 86 -0.053730 -0.039910 1 Cs px 87 0.039910 -0.053730 1 Cs py - 83 -0.038640 -0.028702 1 Cs px 84 0.028702 -0.038640 1 Cs py - 80 -0.024599 -0.018272 1 Cs px 81 0.018272 -0.024599 1 Cs py - - Vector 61 Occ=0.000000D+00 E= 9.718770D-03 - MO Center= -8.6D-15, -8.1D-15, -2.7D-14, r^2= 1.2D-10 + 96 0.528183 0.391974 1 Cs py 95 0.391977 -0.528178 1 Cs px + 90 0.117767 0.087398 1 Cs py 89 0.087398 -0.117766 1 Cs px + 87 -0.053747 -0.039887 1 Cs py 86 -0.039887 0.053747 1 Cs px + 84 -0.038653 -0.028685 1 Cs py 83 -0.028685 0.038653 1 Cs px + 81 -0.024607 -0.018261 1 Cs py 80 -0.018262 0.024607 1 Cs px + + Vector 61 Occ=0.000000D+00 E= 9.718758D-03 + MO Center= -3.6D-13, 1.7D-13, -1.5D-12, r^2= 1.2D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 -2.005427 -1.895697 1 Cs s 249 1.397731 1.321252 1 Cs s - 247 0.628434 0.594048 1 Cs s 246 -0.330051 -0.311991 1 Cs s - 245 0.128571 0.121536 1 Cs s 243 0.075913 0.071759 1 Cs s - 244 0.064559 0.061027 1 Cs s 242 -0.060581 -0.057266 1 Cs s - 241 -0.041370 -0.039106 1 Cs s 239 0.029097 0.027505 1 Cs s - + 248 -2.499024 1.170587 1 Cs s 249 1.741757 -0.815870 1 Cs s + 247 0.783109 -0.366821 1 Cs s 246 -0.411285 0.192652 1 Cs s + 245 0.160215 -0.075046 1 Cs s 243 0.094597 -0.044311 1 Cs s + 244 0.080450 -0.037685 1 Cs s 242 -0.075492 0.035362 1 Cs s + 241 -0.051552 0.024148 1 Cs s 239 0.036259 -0.016984 1 Cs s + Vector 62 Occ=0.000000D+00 E= 1.362986D-02 - MO Center= 8.0D-14, -1.6D-12, -8.0D-09, r^2= 2.3D-02 + MO Center= 4.3D-10, -2.7D-10, 1.4D-08, r^2= 2.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 314 0.061594 -0.928846 1 Cs py 313 -0.928846 -0.061594 1 Cs px - 311 -0.025085 0.378280 1 Cs py 310 0.378280 0.025085 1 Cs px - 308 0.010373 -0.156428 1 Cs py 307 -0.156428 -0.010373 1 Cs px - 305 -0.004090 0.061684 1 Cs py 304 0.061684 0.004090 1 Cs px - + 313 -0.930269 0.033907 1 Cs px 314 -0.033906 -0.930268 1 Cs py + 310 0.378859 -0.013809 1 Cs px 311 0.013808 0.378858 1 Cs py + 307 -0.156667 0.005710 1 Cs px 308 -0.005710 -0.156667 1 Cs py + 304 0.061779 -0.002252 1 Cs px 305 0.002252 0.061779 1 Cs py + Vector 63 Occ=0.000000D+00 E= 1.365900D-02 - MO Center= 9.9D-10, 6.8D-10, 5.0D-12, r^2= 1.1D-02 + MO Center= 6.3D-10, 5.8D-10, 8.9D-11, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 315 1.085001 0.749539 1 Cs pz 312 -0.443638 -0.306474 1 Cs pz - 309 0.181832 0.125613 1 Cs pz 306 -0.073082 -0.050486 1 Cs pz - + 315 0.748577 1.085664 1 Cs pz 312 -0.306080 -0.443909 1 Cs pz + 309 0.125452 0.181943 1 Cs pz 306 -0.050421 -0.073126 1 Cs pz + Vector 64 Occ=0.000000D+00 E= 1.368703D-02 - MO Center= 2.8D-17, -6.7D-17, 1.5D-16, r^2= 2.6D-13 + MO Center= -6.0D-14, -4.7D-14, 5.6D-14, r^2= 4.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 313 -0.928867 0.099259 1 Cs px 314 0.099259 0.928867 1 Cs py - 310 0.381252 -0.040741 1 Cs px 311 -0.040741 -0.381252 1 Cs py - 307 -0.154929 0.016556 1 Cs px 308 0.016556 0.154929 1 Cs py - 304 0.063412 -0.006776 1 Cs px 305 -0.006776 -0.063412 1 Cs py - + 314 -0.806588 -0.471236 1 Cs py 313 0.471234 -0.806588 1 Cs px + 311 0.331062 0.193418 1 Cs py 310 -0.193417 0.331062 1 Cs px + 308 -0.134533 -0.078599 1 Cs py 307 0.078599 -0.134533 1 Cs px + 305 0.055064 0.032170 1 Cs py 304 -0.032170 0.055064 1 Cs px + Vector 65 Occ=0.000000D+00 E= 2.385794D-02 - MO Center= 1.3D-07, -9.5D-08, -1.9D-09, r^2= 3.2D+01 + MO Center= 6.1D-05, 5.3D-05, 3.8D-04, r^2= 1.1D+02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 -2.387011 3.690162 1 Cs s 29 1.700140 -2.628304 1 Cs s - 31 1.010106 -1.561558 1 Cs s 28 -0.411209 0.635703 1 Cs s - 27 0.156739 -0.242308 1 Cs s 26 -0.136812 0.211503 1 Cs s - 23 0.035106 -0.054271 1 Cs s 24 0.015014 -0.023210 1 Cs s - 22 -0.014048 0.021717 1 Cs s - + 30 -4.394897 0.000001 1 Cs s 29 3.130249 -0.000000 1 Cs s + 31 1.859779 -0.000000 1 Cs s 28 -0.757107 0.000000 1 Cs s + 27 0.288583 0.000000 1 Cs s 26 -0.251895 -0.000000 1 Cs s + 23 0.064635 0.000000 1 Cs s 24 0.027643 -0.000000 1 Cs s + 22 -0.025864 -0.000000 1 Cs s + Vector 66 Occ=0.000000D+00 E= 3.379016D-02 - MO Center= 2.2D-08, -7.6D-08, -8.1D-11, r^2= 2.8D+01 + MO Center= 1.7D-07, 1.7D-08, -6.6D-08, r^2= 2.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 92 0.343757 -1.316113 1 Cs px 93 -1.316113 -0.343757 1 Cs py - 95 -0.265957 1.018245 1 Cs px 96 1.018245 0.265957 1 Cs py - 89 -0.063298 0.242343 1 Cs px 90 0.242343 0.063298 1 Cs py - 83 -0.031346 0.120011 1 Cs px 84 0.120011 0.031346 1 Cs py - 86 0.018889 -0.072318 1 Cs px 87 -0.072318 -0.018889 1 Cs py - + 93 -0.130509 1.353994 1 Cs py 92 -1.353985 -0.130515 1 Cs px + 96 0.100972 -1.047553 1 Cs py 95 1.047546 0.100977 1 Cs px + 90 0.024031 -0.249319 1 Cs py 89 0.249317 0.024032 1 Cs px + 84 0.011901 -0.123465 1 Cs py 83 0.123464 0.011901 1 Cs px + 87 -0.007171 0.074399 1 Cs py 86 -0.074399 -0.007172 1 Cs px + Vector 67 Occ=0.000000D+00 E= 3.421875D-02 - MO Center= 1.8D-09, -2.1D-09, 4.5D-08, r^2= 5.5D+01 + MO Center= -1.7D-08, -5.9D-08, -3.8D-04, r^2= 5.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 94 -1.933297 -0.149962 1 Cs pz 97 1.479113 0.114732 1 Cs pz - 91 0.364555 0.028278 1 Cs pz 85 0.178080 0.013813 1 Cs pz - 88 -0.101602 -0.007881 1 Cs pz 76 -0.047369 -0.003674 1 Cs pz - 310 -0.040554 -0.003146 1 Cs px 311 0.003146 -0.040554 1 Cs py - 82 0.031291 0.002427 1 Cs pz 313 0.030997 0.002404 1 Cs px - - Vector 68 Occ=0.000000D+00 E= 3.466897D-02 - MO Center= -3.3D-09, 7.1D-09, -2.4D-10, r^2= 2.7D+01 + 94 -1.929732 -0.190426 1 Cs pz 97 1.476385 0.145690 1 Cs pz + 91 0.363883 0.035908 1 Cs pz 85 0.177752 0.017541 1 Cs pz + 88 -0.101414 -0.010008 1 Cs pz 76 -0.047282 -0.004666 1 Cs pz + 311 0.003995 -0.040479 1 Cs py 310 -0.040479 -0.003995 1 Cs px + 82 0.031233 0.003082 1 Cs pz 314 -0.003053 0.030940 1 Cs py + + Vector 68 Occ=0.000000D+00 E= 3.466896D-02 + MO Center= -6.1D-05, -5.2D-05, -6.4D-08, r^2= 2.7D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 93 1.295107 -0.486177 1 Cs py 92 -0.486177 -1.295107 1 Cs px - 96 -0.979519 0.367706 1 Cs py 95 0.367706 0.979519 1 Cs px - 89 0.093958 0.250292 1 Cs px 90 -0.250292 0.093958 1 Cs py - 84 -0.120495 0.045233 1 Cs py 83 0.045233 0.120495 1 Cs px - 86 -0.024365 -0.064904 1 Cs px 87 0.064904 -0.024365 1 Cs py - - Vector 69 Occ=0.000000D+00 E= 3.515487D-02 - MO Center= 2.1D-12, -6.0D-14, -1.7D-11, r^2= 1.0D-09 + 92 1.050333 -0.900268 1 Cs px 93 0.900268 1.050322 1 Cs py + 95 -0.794391 0.680893 1 Cs px 96 -0.680894 -0.794382 1 Cs py + 89 -0.202987 0.173986 1 Cs px 90 -0.173986 -0.202985 1 Cs py + 83 -0.097722 0.083760 1 Cs px 84 -0.083760 -0.097721 1 Cs py + 86 0.052637 -0.045117 1 Cs px 87 0.045117 0.052636 1 Cs py + + Vector 69 Occ=0.000000D+00 E= 3.515485D-02 + MO Center= -4.5D-10, -1.7D-10, -2.9D-10, r^2= 1.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 248 -4.112350 0.117369 1 Cs s 247 4.016141 -0.114623 1 Cs s - 249 1.496658 -0.042716 1 Cs s 246 -1.215168 0.034682 1 Cs s - 245 0.404300 -0.011539 1 Cs s 244 -0.387123 0.011049 1 Cs s - 241 0.112831 -0.003220 1 Cs s 242 0.068442 -0.001953 1 Cs s - 239 -0.049979 0.001426 1 Cs s 243 -0.047802 0.001364 1 Cs s - - Vector 70 Occ=0.000000D+00 E= 4.994919D-02 - MO Center= 6.2D-12, -1.6D-11, -7.3D-09, r^2= 5.9D-02 + 248 4.094134 -0.404058 1 Cs s 247 -3.998350 0.394605 1 Cs s + 249 -1.490029 0.147054 1 Cs s 246 1.209784 -0.119394 1 Cs s + 245 -0.402507 0.039722 1 Cs s 244 0.385408 -0.038035 1 Cs s + 241 -0.112331 0.011086 1 Cs s 242 -0.068138 0.006725 1 Cs s + 239 0.049757 -0.004911 1 Cs s 243 0.047590 -0.004697 1 Cs s + + Vector 70 Occ=0.000000D+00 E= 4.994918D-02 + MO Center= 6.4D-09, 1.7D-08, -1.3D-09, r^2= 6.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 310 1.483064 0.289233 1 Cs px 311 -0.289233 1.483064 1 Cs py - 313 -0.842963 -0.164398 1 Cs px 314 0.164398 -0.842963 1 Cs py - 307 -0.434813 -0.084799 1 Cs px 308 0.084799 -0.434813 1 Cs py - 304 0.124859 0.024351 1 Cs px 305 -0.024351 0.124859 1 Cs py - 301 -0.122241 -0.023840 1 Cs px 302 0.023840 -0.122241 1 Cs py - - Vector 71 Occ=0.000000D+00 E= 5.025483D-02 - MO Center= 6.3D-10, 1.0D-10, -1.6D-10, r^2= 2.8D-02 + 311 -0.159920 1.502518 1 Cs py 310 1.502516 0.159931 1 Cs px + 314 0.090897 -0.854020 1 Cs py 313 -0.854019 -0.090904 1 Cs px + 308 0.046886 -0.440516 1 Cs py 307 -0.440516 -0.046890 1 Cs px + 305 -0.013464 0.126497 1 Cs py 304 0.126497 0.013465 1 Cs px + 302 0.013181 -0.123844 1 Cs py 301 -0.123844 -0.013182 1 Cs px + + Vector 71 Occ=0.000000D+00 E= 5.025482D-02 + MO Center= 1.1D-09, -6.9D-09, -2.4D-08, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 312 2.115026 0.371134 1 Cs pz 315 -1.197168 -0.210073 1 Cs pz - 309 -0.628233 -0.110239 1 Cs pz 303 -0.175543 -0.030803 1 Cs pz - 306 0.174977 0.030704 1 Cs pz 92 0.057443 0.010080 1 Cs px - 93 0.010080 -0.057443 1 Cs py 294 0.042369 0.007435 1 Cs pz - 95 -0.032565 -0.005714 1 Cs px 96 -0.005714 0.032565 1 Cs py - + 312 -1.730815 -1.270965 1 Cs pz 315 0.979693 0.719405 1 Cs pz + 309 0.514108 0.377518 1 Cs pz 303 0.143654 0.105487 1 Cs pz + 306 -0.143191 -0.105147 1 Cs pz 92 -0.047007 -0.034520 1 Cs px + 93 -0.034518 0.047008 1 Cs py 294 -0.034673 -0.025461 1 Cs pz + 96 0.019568 -0.026649 1 Cs py 95 0.026648 0.019569 1 Cs px + Vector 72 Occ=0.000000D+00 E= 5.054415D-02 - MO Center= 6.1D-18, 1.1D-16, -1.5D-15, r^2= 5.3D-13 + MO Center= 1.0D-13, 2.8D-13, 9.1D-14, r^2= 1.9D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 311 -0.029207 -1.525933 1 Cs py 310 1.525933 -0.029207 1 Cs px - 314 0.016467 0.860359 1 Cs py 313 -0.860359 0.016467 1 Cs px - 308 0.008782 0.458812 1 Cs py 307 -0.458812 0.008782 1 Cs px - 302 0.002440 0.127460 1 Cs py 301 -0.127460 0.002440 1 Cs px - 305 -0.002376 -0.124161 1 Cs py 304 0.124161 -0.002376 1 Cs px - - Vector 73 Occ=0.000000D+00 E= 6.111594D-02 - MO Center= -3.6D-10, 1.4D-09, -4.3D-11, r^2= 8.8D+00 + 310 -0.303253 1.495782 1 Cs px 311 1.495783 0.303242 1 Cs py + 313 0.170982 -0.843359 1 Cs px 314 -0.843360 -0.170975 1 Cs py + 307 0.091181 -0.449746 1 Cs px 308 -0.449746 -0.091178 1 Cs py + 301 0.025331 -0.124942 1 Cs px 302 -0.124942 -0.025330 1 Cs py + 304 -0.024675 0.121708 1 Cs px 305 0.121708 0.024674 1 Cs py + + Vector 73 Occ=0.000000D+00 E= 6.111591D-02 + MO Center= -1.5D-08, 1.1D-08, 8.6D-09, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 172 -0.697611 0.140652 1 Cs d 2 168 -0.140652 -0.697611 1 Cs d -2 - 162 -0.107882 0.021751 1 Cs d 2 158 -0.021751 -0.107882 1 Cs d -2 - 167 0.051583 -0.010400 1 Cs d 2 163 0.010400 0.051583 1 Cs d -2 - - Vector 74 Occ=0.000000D+00 E= 6.115192D-02 - MO Center= -1.0D-10, 1.3D-09, 2.9D-10, r^2= 8.8D+00 + 168 0.659095 -0.268399 1 Cs d -2 172 -0.268400 -0.659094 1 Cs d 2 + 158 0.101925 -0.041507 1 Cs d -2 162 -0.041507 -0.101925 1 Cs d 2 + 163 -0.048735 0.019846 1 Cs d -2 167 0.019846 0.048735 1 Cs d 2 + + Vector 74 Occ=0.000000D+00 E= 6.115189D-02 + MO Center= -4.2D-08, 2.6D-08, -3.0D-08, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 169 -0.711945 0.003284 1 Cs d -1 171 -0.003284 -0.711945 1 Cs d 1 - 159 -0.110012 0.000507 1 Cs d -1 161 -0.000507 -0.110012 1 Cs d 1 - 164 0.053082 -0.000245 1 Cs d -1 166 0.000245 0.053082 1 Cs d 1 - - Vector 75 Occ=0.000000D+00 E= 6.118819D-02 - MO Center= -1.5D-10, 2.9D-10, 1.1D-10, r^2= 2.4D+00 + 171 0.182724 0.688156 1 Cs d 1 169 0.688057 -0.182711 1 Cs d -1 + 161 0.028235 0.106336 1 Cs d 1 159 0.106321 -0.028233 1 Cs d -1 + 166 -0.013624 -0.051308 1 Cs d 1 164 -0.051301 0.013623 1 Cs d -1 + + Vector 75 Occ=0.000000D+00 E= 6.118816D-02 + MO Center= -3.4D-09, -5.5D-10, 2.6D-07, r^2= 1.8D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 170 -0.372002 -0.936086 1 Cs d 0 160 -0.057437 -0.144531 1 Cs d 0 - 165 0.027967 0.070375 1 Cs d 0 145 0.011990 0.030170 1 Cs d 0 - - Vector 76 Occ=0.000000D+00 E= 6.122474D-02 - MO Center= 7.6D-11, 7.7D-10, 3.4D-10, r^2= 8.8D+00 + 170 -1.007290 0.000144 1 Cs d 0 160 -0.155525 0.000022 1 Cs d 0 + 165 0.075728 -0.000011 1 Cs d 0 145 0.032465 -0.000005 1 Cs d 0 + + Vector 76 Occ=0.000000D+00 E= 6.122470D-02 + MO Center= 1.1D-07, 8.0D-08, 1.4D-07, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 171 -0.049367 -0.710872 1 Cs d 1 169 0.710872 -0.049367 1 Cs d -1 - 161 -0.007616 -0.109669 1 Cs d 1 159 0.109669 -0.007616 1 Cs d -1 - 166 0.003742 0.053889 1 Cs d 1 164 -0.053889 0.003742 1 Cs d -1 - - Vector 77 Occ=0.000000D+00 E= 6.126159D-02 - MO Center= -1.2D-09, 8.6D-10, -4.3D-11, r^2= 8.8D+00 + 169 -0.707500 0.085338 1 Cs d -1 171 0.085314 0.707408 1 Cs d 1 + 159 -0.109149 0.013165 1 Cs d -1 161 0.013162 0.109134 1 Cs d 1 + 164 0.053633 -0.006469 1 Cs d -1 166 -0.006467 -0.053626 1 Cs d 1 + + Vector 77 Occ=0.000000D+00 E= 6.126156D-02 + MO Center= 2.0D-08, 1.4D-07, -3.2D-08, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 168 -0.695122 -0.158265 1 Cs d -2 172 0.158265 -0.695122 1 Cs d 2 - 158 -0.107150 -0.024396 1 Cs d -2 162 0.024396 -0.107150 1 Cs d 2 - 163 0.053134 0.012098 1 Cs d -2 167 -0.012098 0.053134 1 Cs d 2 - - Vector 78 Occ=0.000000D+00 E= 7.308663D-02 - MO Center= -2.1D-17, -7.2D-18, -2.7D-18, r^2= 1.5D-13 + 172 0.493434 -0.514553 1 Cs d 2 168 -0.514552 -0.493434 1 Cs d -2 + 162 0.076061 -0.079316 1 Cs d 2 158 -0.079316 -0.076061 1 Cs d -2 + 167 -0.037717 0.039332 1 Cs d 2 163 0.039332 0.037717 1 Cs d -2 + + Vector 78 Occ=0.000000D+00 E= 7.308662D-02 + MO Center= -3.4D-11, -1.1D-11, -2.5D-11, r^2= 4.5D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 390 0.750522 0.019892 1 Cs d 2 386 0.019892 -0.750521 1 Cs d -2 - 380 0.115857 0.003071 1 Cs d 2 376 0.003071 -0.115857 1 Cs d -2 - 385 -0.108777 -0.002883 1 Cs d 2 381 -0.002883 0.108777 1 Cs d -2 - - Vector 79 Occ=0.000000D+00 E= 7.310996D-02 - MO Center= 6.7D-14, -1.4D-12, 4.3D-14, r^2= 2.4D-04 + 390 -0.444380 -0.606197 1 Cs d 2 386 -0.605310 0.442559 1 Cs d -2 + 380 -0.068598 -0.093578 1 Cs d 2 376 -0.093441 0.068317 1 Cs d -2 + 385 0.064408 0.087860 1 Cs d 2 381 0.087730 -0.064141 1 Cs d -2 + + Vector 79 Occ=0.000000D+00 E= 7.310993D-02 + MO Center= -2.6D-10, 1.5D-10, -2.9D-10, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 387 0.546281 -0.515344 1 Cs d -1 389 -0.515339 -0.546276 1 Cs d 1 - 377 0.084290 -0.079517 1 Cs d -1 379 -0.079516 -0.084289 1 Cs d 1 - 382 -0.079414 0.074917 1 Cs d -1 384 0.074916 0.079413 1 Cs d 1 - - Vector 80 Occ=0.000000D+00 E= 7.313289D-02 - MO Center= -1.5D-13, -1.7D-14, -3.6D-13, r^2= 3.6D-04 + 389 0.679582 0.319566 1 Cs d 1 387 -0.319559 0.679577 1 Cs d -1 + 379 0.104858 0.049309 1 Cs d 1 377 -0.049307 0.104858 1 Cs d -1 + 384 -0.098792 -0.046456 1 Cs d 1 382 0.046455 -0.098791 1 Cs d -1 + + Vector 80 Occ=0.000000D+00 E= 7.313286D-02 + MO Center= -7.2D-10, -2.9D-10, 1.1D-09, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 388 -1.054985 -0.125067 1 Cs d 0 378 -0.162711 -0.019289 1 Cs d 0 - 383 0.153820 0.018235 1 Cs d 0 363 0.031019 0.003677 1 Cs d 0 - - Vector 81 Occ=0.000000D+00 E= 7.315545D-02 - MO Center= 8.7D-13, -9.7D-13, -2.3D-12, r^2= 4.0D-04 + 388 -0.991787 0.380708 1 Cs d 0 378 -0.152964 0.058717 1 Cs d 0 + 383 0.144606 -0.055508 1 Cs d 0 363 0.029161 -0.011194 1 Cs d 0 + + Vector 81 Occ=0.000000D+00 E= 7.315542D-02 + MO Center= -1.4D-11, -3.5D-11, -7.1D-10, r^2= 7.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 389 0.564950 -0.495456 1 Cs d 1 387 -0.495451 -0.564945 1 Cs d -1 - 379 0.087096 -0.076382 1 Cs d 1 377 -0.076381 -0.087095 1 Cs d -1 - 384 -0.082612 0.072450 1 Cs d 1 382 0.072449 0.082611 1 Cs d -1 - - Vector 82 Occ=0.000000D+00 E= 7.317762D-02 - MO Center= -5.5D-14, -1.9D-13, -2.1D-12, r^2= 2.3D-04 + 387 -0.000099 -0.751428 1 Cs d -1 389 0.751421 -0.000095 1 Cs d 1 + 377 -0.000015 -0.115844 1 Cs d -1 379 0.115843 -0.000015 1 Cs d 1 + 382 0.000015 0.109880 1 Cs d -1 384 -0.109879 0.000014 1 Cs d 1 + + Vector 82 Occ=0.000000D+00 E= 7.317760D-02 + MO Center= -1.1D-10, -2.0D-10, -6.5D-11, r^2= 2.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 386 0.049330 0.750020 1 Cs d -2 390 0.750020 -0.049330 1 Cs d 2 - 376 0.007602 0.115580 1 Cs d -2 380 0.115580 -0.007602 1 Cs d 2 - 381 -0.007234 -0.109990 1 Cs d -2 385 -0.109990 0.007234 1 Cs d 2 - + 386 -0.330193 0.676225 1 Cs d -2 390 0.675031 0.328562 1 Cs d 2 + 376 -0.050884 0.104208 1 Cs d -2 380 0.104024 0.050632 1 Cs d 2 + 381 0.048421 -0.099167 1 Cs d -2 385 -0.098994 -0.048185 1 Cs d 2 + Vector 83 Occ=0.000000D+00 E= 9.818742D-02 - MO Center= 1.9D-08, 4.5D-10, -9.7D-09, r^2= 2.3D+01 + MO Center= 4.2D-09, 1.6D-09, -5.2D-08, r^2= 4.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -4.309004 -4.195627 1 Cs s 28 3.689241 3.592171 1 Cs s - 30 2.509015 2.442998 1 Cs s 27 -1.265027 -1.231742 1 Cs s - 31 -0.736275 -0.716902 1 Cs s 25 -0.273821 -0.266616 1 Cs s - 24 0.180564 0.175813 1 Cs s 26 0.160789 0.156558 1 Cs s - 21 -0.065690 -0.063962 1 Cs s 23 0.046298 0.045080 1 Cs s - + 29 6.014216 0.000001 1 Cs s 28 -5.149193 -0.000001 1 Cs s + 30 -3.501913 -0.000000 1 Cs s 27 1.765640 0.000000 1 Cs s + 31 1.027642 0.000000 1 Cs s 25 0.382180 0.000000 1 Cs s + 24 -0.252019 -0.000000 1 Cs s 26 -0.224418 -0.000000 1 Cs s + 21 0.091686 0.000000 1 Cs s 23 -0.064619 0.000000 1 Cs s + Vector 84 Occ=0.000000D+00 E= 1.144705D-01 - MO Center= 5.7D-13, 4.6D-13, 8.0D-13, r^2= 3.0D-09 + MO Center= 7.9D-13, 4.2D-13, 1.9D-12, r^2= 3.0D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 247 -4.297711 -3.466228 1 Cs s 246 4.113205 3.317419 1 Cs s - 248 2.382152 1.921274 1 Cs s 245 -1.519337 -1.225390 1 Cs s - 249 -0.689701 -0.556264 1 Cs s 243 -0.344184 -0.277594 1 Cs s - 242 0.229833 0.185367 1 Cs s 244 0.185151 0.149329 1 Cs s - 239 -0.085595 -0.069035 1 Cs s 241 0.065630 0.052932 1 Cs s - + 247 4.875296 2.591632 1 Cs s 246 -4.665993 -2.480370 1 Cs s + 248 -2.702298 -1.436500 1 Cs s 245 1.723526 0.916200 1 Cs s + 249 0.782393 0.415908 1 Cs s 243 0.390440 0.207552 1 Cs s + 242 -0.260721 -0.138595 1 Cs s 244 -0.210034 -0.111651 1 Cs s + 239 0.097099 0.051616 1 Cs s 241 -0.074450 -0.039577 1 Cs s + Vector 85 Occ=0.000000D+00 E= 1.373146D-01 - MO Center= 1.6D-09, 4.1D-09, -1.7D-09, r^2= 1.3D+01 + MO Center= 1.8D-07, -4.0D-07, -2.5D-07, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -1.677128 -1.066859 1 Cs px 90 -1.066859 1.677128 1 Cs py - 92 1.499073 0.953594 1 Cs px 93 0.953594 -1.499073 1 Cs py - 86 0.549092 0.349290 1 Cs px 87 0.349290 -0.549092 1 Cs py - 95 -0.534334 -0.339902 1 Cs px 96 -0.339902 0.534334 1 Cs py - 309 0.279843 0.178014 1 Cs pz 312 -0.248134 -0.157844 1 Cs pz - + 90 0.552854 -1.909275 1 Cs py 89 1.909263 0.552831 1 Cs px + 93 -0.494160 1.706574 1 Cs py 92 -1.706563 -0.494139 1 Cs px + 87 -0.181005 0.625098 1 Cs py 86 -0.625093 -0.180997 1 Cs px + 96 0.176140 -0.608296 1 Cs py 95 0.608292 0.176132 1 Cs px + 309 -0.318582 -0.092249 1 Cs pz 312 0.282484 0.081796 1 Cs pz + Vector 86 Occ=0.000000D+00 E= 1.387853D-01 - MO Center= -4.8D-09, 2.2D-09, -2.0D-08, r^2= 2.3D+01 + MO Center= -3.8D-08, -8.1D-08, -3.6D-07, r^2= 2.6D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.650541 0.960365 1 Cs pz 94 -2.349989 -0.851466 1 Cs pz - 88 -0.884684 -0.320546 1 Cs pz 97 0.835275 0.302643 1 Cs pz - 308 -0.096935 0.267534 1 Cs py 307 0.267534 0.096935 1 Cs px - 311 0.085227 -0.235220 1 Cs py 310 -0.235220 -0.085227 1 Cs px - 82 -0.190718 -0.069102 1 Cs pz 79 0.112094 0.040615 1 Cs pz - + 91 2.807801 -0.252828 1 Cs pz 94 -2.489417 0.224160 1 Cs pz + 88 -0.937174 0.084388 1 Cs pz 97 0.884833 -0.079675 1 Cs pz + 308 0.025519 0.283408 1 Cs py 307 0.283408 -0.025519 1 Cs px + 311 -0.022437 -0.249177 1 Cs py 310 -0.249177 0.022437 1 Cs px + 82 -0.202033 0.018192 1 Cs pz 79 0.118744 -0.010692 1 Cs pz + Vector 87 Occ=0.000000D+00 E= 1.406486D-01 - MO Center= -3.1D-09, -1.9D-08, -2.3D-09, r^2= 1.3D+01 + MO Center= 7.0D-08, -4.3D-08, -3.1D-07, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 2.032875 -0.004750 1 Cs py 89 -0.004750 -2.032875 1 Cs px - 93 -1.784303 0.004169 1 Cs py 92 0.004169 1.784303 1 Cs px - 87 -0.694867 0.001624 1 Cs py 86 0.001624 0.694867 1 Cs px - 96 0.632004 -0.001477 1 Cs py 95 -0.001477 -0.632004 1 Cs px - 81 -0.142469 0.000333 1 Cs py 80 0.000333 0.142469 1 Cs px - - Vector 88 Occ=0.000000D+00 E= 1.535171D-01 - MO Center= -6.5D-11, 8.0D-10, 2.6D-08, r^2= 5.4D-01 + 89 -0.951498 -1.796467 1 Cs px 90 1.796459 -0.951472 1 Cs py + 92 0.835153 1.576802 1 Cs px 93 -1.576795 0.835129 1 Cs py + 86 0.325236 0.614059 1 Cs px 87 -0.614057 0.325227 1 Cs py + 95 -0.295813 -0.558506 1 Cs px 96 0.558504 -0.295804 1 Cs py + 80 0.066683 0.125901 1 Cs px 81 -0.125900 0.066681 1 Cs py + + Vector 88 Occ=0.000000D+00 E= 1.535170D-01 + MO Center= 9.3D-09, -2.2D-08, 6.2D-10, r^2= 5.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 308 0.508515 -1.916793 1 Cs py 307 -1.916793 -0.508515 1 Cs px - 311 -0.414308 1.561692 1 Cs py 310 1.561692 0.414308 1 Cs px - 305 -0.175989 0.663373 1 Cs py 304 0.663373 0.175989 1 Cs px - 314 0.143699 -0.541660 1 Cs py 313 -0.541660 -0.143699 1 Cs px - 91 0.441411 0.117104 1 Cs pz 94 -0.363574 -0.096454 1 Cs pz - + 307 -1.973936 -0.190422 1 Cs px 308 0.190421 -1.973935 1 Cs py + 310 1.608249 0.155145 1 Cs px 311 -0.155144 1.608248 1 Cs py + 304 0.683149 0.065902 1 Cs px 305 -0.065902 0.683149 1 Cs py + 313 -0.557808 -0.053811 1 Cs px 314 0.053810 -0.557807 1 Cs py + 91 0.454572 0.043851 1 Cs pz 94 -0.374414 -0.036119 1 Cs pz + Vector 89 Occ=0.000000D+00 E= 1.550131D-01 - MO Center= -2.6D-09, -6.7D-09, -4.2D-10, r^2= 2.0D-01 + MO Center= -1.5D-08, 9.1D-08, 7.8D-09, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 309 1.008393 2.645779 1 Cs pz 312 -0.815890 -2.140698 1 Cs pz - 306 -0.355495 -0.932731 1 Cs pz 315 0.282355 0.740832 1 Cs pz - 89 0.095945 0.251736 1 Cs px 90 0.251736 -0.095945 1 Cs py - 92 -0.078493 -0.205946 1 Cs px 93 -0.205946 0.078493 1 Cs py - 300 -0.074662 -0.195896 1 Cs pz 297 0.044603 0.117028 1 Cs pz - + 309 2.450320 1.418777 1 Cs pz 312 -1.982553 -1.147932 1 Cs pz + 306 -0.863825 -0.500169 1 Cs pz 315 0.686103 0.397265 1 Cs pz + 90 0.135000 -0.233147 1 Cs py 89 0.233139 0.134985 1 Cs px + 93 -0.110444 0.190738 1 Cs py 92 -0.190731 -0.110431 1 Cs px + 300 -0.181424 -0.105047 1 Cs pz 297 0.108382 0.062755 1 Cs pz + Vector 90 Occ=0.000000D+00 E= 1.562909D-01 - MO Center= 9.4D-17, -3.0D-15, -1.2D-15, r^2= 5.9D-12 + MO Center= 5.0D-14, 7.7D-14, -7.8D-14, r^2= 9.7D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 307 -2.018789 0.194780 1 Cs px 308 0.194780 2.018789 1 Cs py - 310 1.623898 -0.156679 1 Cs px 311 -0.156679 -1.623898 1 Cs py - 304 0.722795 -0.069738 1 Cs px 305 -0.069738 -0.722795 1 Cs py - 313 -0.560937 0.054121 1 Cs px 314 0.054121 0.560937 1 Cs py - 298 0.146673 -0.014152 1 Cs px 299 -0.014152 -0.146673 1 Cs py - - Vector 91 Occ=0.000000D+00 E= 1.639889D-01 - MO Center= 1.3D-09, -1.7D-09, -4.0D-11, r^2= 5.4D+00 + 308 -1.609351 1.234277 1 Cs py 307 -1.234276 -1.609350 1 Cs px + 311 1.294550 -0.992843 1 Cs py 310 0.992842 1.294549 1 Cs px + 305 0.576202 -0.441913 1 Cs py 304 0.441912 0.576202 1 Cs px + 314 -0.447171 0.342954 1 Cs py 313 -0.342953 -0.447171 1 Cs px + 299 0.116926 -0.089675 1 Cs py 298 0.089675 0.116926 1 Cs px + + Vector 91 Occ=0.000000D+00 E= 1.639888D-01 + MO Center= 7.7D-08, -2.8D-08, -7.3D-08, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 -0.219597 0.799293 1 Cs d 2 163 0.799293 0.219597 1 Cs d -2 - 172 0.176625 -0.642880 1 Cs d 2 168 -0.642880 -0.176625 1 Cs d -2 - 157 -0.030094 0.109537 1 Cs d 2 153 0.109537 0.030094 1 Cs d -2 - 162 -0.029518 0.107440 1 Cs d 2 158 0.107440 0.029518 1 Cs d -2 - 152 0.014256 -0.051890 1 Cs d 2 148 -0.051890 -0.014256 1 Cs d -2 - + 167 0.452382 -0.694582 1 Cs d 2 163 -0.694576 -0.452389 1 Cs d -2 + 172 -0.363856 0.558660 1 Cs d 2 168 0.558655 0.363861 1 Cs d -2 + 157 0.061996 -0.095187 1 Cs d 2 153 -0.095187 -0.061997 1 Cs d -2 + 162 0.060809 -0.093365 1 Cs d 2 158 -0.093364 -0.060809 1 Cs d -2 + 152 -0.029369 0.045093 1 Cs d 2 148 0.045092 0.029369 1 Cs d -2 + Vector 92 Occ=0.000000D+00 E= 1.640222D-01 - MO Center= -7.5D-11, -1.4D-09, 1.7D-09, r^2= 5.4D+00 + MO Center= 4.4D-07, 1.8D-07, 1.3D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 -0.821268 0.120360 1 Cs d -1 166 0.120360 0.821268 1 Cs d 1 - 169 0.660390 -0.096783 1 Cs d -1 171 -0.096783 -0.660390 1 Cs d 1 - 154 -0.111473 0.016337 1 Cs d -1 156 0.016337 0.111473 1 Cs d 1 - 159 -0.109704 0.016077 1 Cs d -1 161 0.016077 0.109704 1 Cs d 1 - 149 0.053659 -0.007864 1 Cs d -1 151 -0.007864 -0.053659 1 Cs d 1 - + 166 0.090653 0.825124 1 Cs d 1 164 -0.824994 0.090672 1 Cs d -1 + 171 -0.072895 -0.663491 1 Cs d 1 169 0.663386 -0.072910 1 Cs d -1 + 156 0.012305 0.111996 1 Cs d 1 154 -0.111979 0.012307 1 Cs d -1 + 161 0.012109 0.110218 1 Cs d 1 159 -0.110202 0.012112 1 Cs d -1 + 151 -0.005923 -0.053911 1 Cs d 1 149 0.053902 -0.005924 1 Cs d -1 + Vector 93 Occ=0.000000D+00 E= 1.640568D-01 - MO Center= 2.8D-10, 1.5D-10, 1.6D-09, r^2= 3.6D+00 + MO Center= 9.3D-09, 2.1D-08, 8.0D-07, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 -0.678524 -0.959919 1 Cs d 0 170 0.545467 0.771680 1 Cs d 0 - 155 -0.091201 -0.129023 1 Cs d 0 160 -0.090059 -0.127407 1 Cs d 0 - 150 0.044617 0.063120 1 Cs d 0 145 0.039158 0.055398 1 Cs d 0 - 140 0.023626 0.033424 1 Cs d 0 - + 165 1.175482 -0.000090 1 Cs d 0 170 -0.944972 0.000072 1 Cs d 0 + 155 0.157997 -0.000012 1 Cs d 0 160 0.156018 -0.000012 1 Cs d 0 + 150 -0.077295 0.000006 1 Cs d 0 145 -0.067838 0.000005 1 Cs d 0 + 140 -0.040930 0.000003 1 Cs d 0 + Vector 94 Occ=0.000000D+00 E= 1.640927D-01 - MO Center= -2.6D-10, -4.9D-10, 2.5D-09, r^2= 5.4D+00 + MO Center= -3.5D-07, -6.2D-08, 3.8D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 0.048557 -0.831021 1 Cs d 1 164 -0.831021 -0.048557 1 Cs d -1 - 171 -0.039025 0.667880 1 Cs d 1 169 0.667880 0.039025 1 Cs d -1 - 156 0.006462 -0.110588 1 Cs d 1 154 -0.110588 -0.006462 1 Cs d -1 - 161 0.006403 -0.109582 1 Cs d 1 159 -0.109582 -0.006403 1 Cs d -1 - 151 -0.003213 0.054996 1 Cs d 1 149 0.054996 0.003213 1 Cs d -1 - - Vector 95 Occ=0.000000D+00 E= 1.641300D-01 - MO Center= 2.8D-09, -2.9D-10, -4.0D-11, r^2= 5.4D+00 + 164 -0.824599 -0.114211 1 Cs d -1 166 0.114221 -0.824515 1 Cs d 1 + 169 0.662719 0.091790 1 Cs d -1 171 -0.091798 0.662652 1 Cs d 1 + 154 -0.109733 -0.015199 1 Cs d -1 156 0.015200 -0.109722 1 Cs d 1 + 159 -0.108736 -0.015060 1 Cs d -1 161 0.015062 -0.108724 1 Cs d 1 + 149 0.054571 0.007558 1 Cs d -1 151 -0.007559 0.054566 1 Cs d 1 + + Vector 95 Occ=0.000000D+00 E= 1.641299D-01 + MO Center= -1.2D-07, 1.3D-07, 8.9D-09, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 -0.457354 -0.697070 1 Cs d -2 167 -0.697070 0.457354 1 Cs d 2 - 168 0.367468 0.560070 1 Cs d -2 172 0.560070 -0.367468 1 Cs d 2 - 153 -0.060245 -0.091821 1 Cs d -2 157 -0.091821 0.060245 1 Cs d 2 - 158 -0.059909 -0.091309 1 Cs d -2 162 -0.091309 0.059909 1 Cs d 2 - 148 0.030462 0.046429 1 Cs d -2 152 0.046429 -0.030462 1 Cs d 2 - + 163 0.541027 -0.634326 1 Cs d -2 167 -0.634331 -0.541019 1 Cs d 2 + 168 -0.434696 0.509658 1 Cs d -2 172 0.509662 0.434690 1 Cs d 2 + 153 0.071267 -0.083556 1 Cs d -2 157 -0.083557 -0.071266 1 Cs d 2 + 158 0.070869 -0.083091 1 Cs d -2 162 -0.083091 -0.070868 1 Cs d 2 + 148 -0.036036 0.042250 1 Cs d -2 152 0.042250 0.036035 1 Cs d 2 + Vector 96 Occ=0.000000D+00 E= 1.717540D-01 - MO Center= 2.5D-12, 9.4D-13, 1.5D-11, r^2= 1.1D-03 + MO Center= -7.9D-12, 3.7D-10, -2.9D-09, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 -0.801996 0.132850 1 Cs d 2 381 -0.132850 -0.801996 1 Cs d -2 - 390 0.616209 -0.102075 1 Cs d 2 386 0.102075 0.616209 1 Cs d -2 - 380 -0.124327 0.020595 1 Cs d 2 376 -0.020595 -0.124327 1 Cs d -2 - 375 -0.115613 0.019151 1 Cs d 2 371 -0.019151 -0.115613 1 Cs d -2 - 370 0.054693 -0.009060 1 Cs d 2 366 0.009060 0.054693 1 Cs d -2 - - Vector 97 Occ=0.000000D+00 E= 1.718138D-01 - MO Center= 2.5D-13, -9.8D-13, 1.5D-11, r^2= 1.7D-03 + 385 0.592396 -0.556712 1 Cs d 2 381 0.556670 0.592411 1 Cs d -2 + 390 -0.455164 0.427747 1 Cs d 2 386 -0.427714 -0.455176 1 Cs d -2 + 380 0.091834 -0.086302 1 Cs d 2 376 0.086296 0.091837 1 Cs d -2 + 375 0.085398 -0.080254 1 Cs d 2 371 0.080248 0.085400 1 Cs d -2 + 370 -0.040399 0.037966 1 Cs d 2 366 -0.037963 -0.040400 1 Cs d -2 + + Vector 97 Occ=0.000000D+00 E= 1.718139D-01 + MO Center= -1.1D-09, 5.1D-10, 2.1D-09, r^2= 3.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.592610 -0.558285 1 Cs d 1 382 -0.558285 -0.592610 1 Cs d -1 - 389 -0.455136 0.428774 1 Cs d 1 387 0.428774 0.455136 1 Cs d -1 - 379 0.091309 -0.086020 1 Cs d 1 377 -0.086020 -0.091309 1 Cs d -1 - 374 0.084584 -0.079685 1 Cs d 1 372 -0.079685 -0.084584 1 Cs d -1 - 369 -0.040681 0.038325 1 Cs d 1 367 0.038325 0.040681 1 Cs d -1 - - Vector 98 Occ=0.000000D+00 E= 1.718722D-01 - MO Center= -2.6D-12, -4.9D-14, 1.5D-11, r^2= 1.5D-03 + 382 -0.000277 0.814192 1 Cs d -1 384 -0.814143 0.000092 1 Cs d 1 + 387 0.000213 -0.625315 1 Cs d -1 389 0.625278 -0.000071 1 Cs d 1 + 377 -0.000042 0.125450 1 Cs d -1 379 -0.125443 0.000014 1 Cs d 1 + 372 -0.000039 0.116211 1 Cs d -1 374 -0.116204 0.000013 1 Cs d 1 + 367 0.000019 -0.055892 1 Cs d -1 369 0.055889 -0.000006 1 Cs d 1 + + Vector 98 Occ=0.000000D+00 E= 1.718721D-01 + MO Center= -5.6D-09, -3.8D-09, 7.2D-09, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 -1.152762 -0.031263 1 Cs d 0 388 0.884977 0.024000 1 Cs d 0 - 378 -0.176549 -0.004788 1 Cs d 0 373 -0.162917 -0.004418 1 Cs d 0 - 368 0.079647 0.002160 1 Cs d 0 363 0.071263 0.001933 1 Cs d 0 - 358 0.042412 0.001150 1 Cs d 0 - - Vector 99 Occ=0.000000D+00 E= 1.719291D-01 - MO Center= -8.1D-13, -6.6D-13, -5.9D-13, r^2= 9.8D-04 + 383 -0.503148 -1.037632 1 Cs d 0 388 0.386267 0.796592 1 Cs d 0 + 378 -0.077058 -0.158916 1 Cs d 0 373 -0.071108 -0.146646 1 Cs d 0 + 368 0.034764 0.071693 1 Cs d 0 363 0.031104 0.064145 1 Cs d 0 + 358 0.018512 0.038176 1 Cs d 0 + + Vector 99 Occ=0.000000D+00 E= 1.719290D-01 + MO Center= 2.3D-09, -1.4D-08, 2.7D-10, r^2= 9.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 0.667613 -0.470409 1 Cs d -1 384 -0.470409 -0.667613 1 Cs d 1 - 387 -0.512320 0.360988 1 Cs d -1 389 0.360988 0.512320 1 Cs d 1 - 377 0.101637 -0.071615 1 Cs d -1 379 -0.071615 -0.101637 1 Cs d 1 - 372 0.093427 -0.065830 1 Cs d -1 374 -0.065830 -0.093427 1 Cs d 1 - 367 -0.046420 0.032708 1 Cs d -1 369 0.032708 0.046420 1 Cs d 1 - - Vector 100 Occ=0.000000D+00 E= 1.719846D-01 - MO Center= 3.0D-17, -2.3D-17, -2.4D-17, r^2= 9.7D-13 + 384 0.114654 0.808632 1 Cs d 1 382 -0.808635 0.114282 1 Cs d -1 + 389 -0.087984 -0.620538 1 Cs d 1 387 0.620540 -0.087699 1 Cs d -1 + 379 0.017455 0.123106 1 Cs d 1 377 -0.123107 0.017398 1 Cs d -1 + 374 0.016045 0.113162 1 Cs d 1 372 -0.113162 0.015992 1 Cs d -1 + 369 -0.007972 -0.056226 1 Cs d 1 367 0.056226 -0.007946 1 Cs d -1 + + Vector 100 Occ=0.000000D+00 E= 1.719845D-01 + MO Center= -2.4D-12, 4.5D-12, -7.4D-13, r^2= 1.9D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 0.307739 -0.757879 1 Cs d -2 385 0.757879 0.307739 1 Cs d 2 - 386 -0.236063 0.581360 1 Cs d -2 390 -0.581360 -0.236063 1 Cs d 2 - 376 0.046573 -0.114698 1 Cs d -2 380 0.114698 0.046573 1 Cs d 2 - 371 0.042645 -0.105023 1 Cs d -2 375 0.105023 0.042645 1 Cs d 2 - 366 -0.021531 0.053025 1 Cs d -2 370 -0.053025 -0.021531 1 Cs d 2 - - Vector 101 Occ=0.000000D+00 E= 2.964382D-01 - MO Center= 3.8D-10, 7.2D-11, -3.5D-12, r^2= 4.0D+00 + 381 0.773167 -0.267043 1 Cs d -2 385 0.267076 0.773136 1 Cs d 2 + 386 -0.593087 0.204846 1 Cs d -2 390 -0.204871 -0.593064 1 Cs d 2 + 376 0.117012 -0.040414 1 Cs d -2 380 0.040419 0.117007 1 Cs d 2 + 371 0.107142 -0.037005 1 Cs d -2 375 0.037010 0.107137 1 Cs d 2 + 366 -0.054095 0.018684 1 Cs d -2 370 -0.018686 -0.054093 1 Cs d 2 + + Vector 101 Occ=0.000000D+00 E= 2.964381D-01 + MO Center= -3.1D-08, 7.4D-08, -2.5D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 194 -0.001673 -0.776680 1 Cs f -3 200 0.776680 -0.001673 1 Cs f 3 - 187 0.000295 0.137145 1 Cs f -3 193 -0.137145 0.000295 1 Cs f 3 - 180 -0.000148 -0.068737 1 Cs f -3 186 0.068737 -0.000148 1 Cs f 3 - + 200 -0.568765 0.528951 1 Cs f 3 194 0.528821 0.568801 1 Cs f -3 + 193 0.100432 -0.093402 1 Cs f 3 187 -0.093378 -0.100438 1 Cs f -3 + 186 -0.050336 0.046813 1 Cs f 3 180 0.046801 0.050339 1 Cs f -3 + Vector 102 Occ=0.000000D+00 E= 2.964853D-01 - MO Center= 2.5D-10, 4.7D-11, 5.1D-11, r^2= 4.0D+00 + MO Center= -9.6D-08, -4.2D-08, 5.0D-08, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 199 -0.381710 0.676456 1 Cs f 2 195 -0.676456 -0.381710 1 Cs f -2 - 192 0.067465 -0.119560 1 Cs f 2 188 0.119560 0.067465 1 Cs f -2 - 185 -0.033780 0.059864 1 Cs f 2 181 -0.059864 -0.033780 1 Cs f -2 - - Vector 103 Occ=0.000000D+00 E= 2.965329D-01 - MO Center= 2.8D-10, 1.6D-11, 8.4D-11, r^2= 4.0D+00 + 195 -0.756597 0.175971 1 Cs f -2 199 0.175836 0.756481 1 Cs f 2 + 188 0.133724 -0.031102 1 Cs f -2 192 -0.031078 -0.133704 1 Cs f 2 + 181 -0.066956 0.015573 1 Cs f -2 185 0.015561 0.066946 1 Cs f 2 + + Vector 103 Occ=0.000000D+00 E= 2.965328D-01 + MO Center= 7.9D-09, 4.2D-09, 1.4D-07, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 198 0.773452 -0.071753 1 Cs f 1 196 -0.071753 -0.773452 1 Cs f -1 - 191 -0.136832 0.012694 1 Cs f 1 189 0.012694 0.136832 1 Cs f -1 - 184 0.068444 -0.006350 1 Cs f 1 182 -0.006350 -0.068444 1 Cs f -1 - + 196 -0.597038 -0.497239 1 Cs f -1 198 0.497221 -0.596505 1 Cs f 1 + 189 0.105623 0.087967 1 Cs f -1 191 -0.087964 0.105528 1 Cs f 1 + 182 -0.052833 -0.044002 1 Cs f -1 184 0.044000 -0.052786 1 Cs f 1 + Vector 104 Occ=0.000000D+00 E= 2.965808D-01 - MO Center= 6.9D-11, -1.3D-10, 7.7D-11, r^2= 2.8D+00 + MO Center= -9.7D-09, -6.2D-08, 8.0D-08, r^2= 7.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 197 -0.653649 0.883008 1 Cs f 0 190 0.115748 -0.156363 1 Cs f 0 - 183 -0.057840 0.078135 1 Cs f 0 - - Vector 105 Occ=0.000000D+00 E= 2.966292D-01 - MO Center= -1.7D-10, -2.0D-11, 8.4D-11, r^2= 4.0D+00 + 197 -1.044862 0.339429 1 Cs f 0 190 0.185024 -0.060106 1 Cs f 0 + 183 -0.092457 0.030035 1 Cs f 0 + + Vector 105 Occ=0.000000D+00 E= 2.966291D-01 + MO Center= -9.0D-09, 2.0D-09, 2.2D-08, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 196 -0.093999 0.771215 1 Cs f -1 198 0.771215 0.093999 1 Cs f 1 - 189 0.016661 -0.136698 1 Cs f -1 191 -0.136698 -0.016661 1 Cs f 1 - 182 -0.008317 0.068240 1 Cs f -1 184 0.068240 0.008317 1 Cs f 1 - - Vector 106 Occ=0.000000D+00 E= 2.966780D-01 - MO Center= -1.5D-10, -1.3D-10, 5.4D-11, r^2= 4.0D+00 + 198 0.025837 -0.776704 1 Cs f 1 196 0.776291 0.025494 1 Cs f -1 + 191 -0.004579 0.137671 1 Cs f 1 189 -0.137598 -0.004519 1 Cs f -1 + 184 0.002286 -0.068725 1 Cs f 1 182 0.068689 0.002256 1 Cs f -1 + + Vector 106 Occ=0.000000D+00 E= 2.966779D-01 + MO Center= -6.9D-08, 5.7D-08, -1.2D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 195 0.562996 0.535533 1 Cs f -2 199 -0.535533 0.562996 1 Cs f 2 - 188 -0.099888 -0.095016 1 Cs f -2 192 0.095016 -0.099888 1 Cs f 2 - 181 0.049813 0.047383 1 Cs f -2 185 -0.047383 0.049813 1 Cs f 2 - - Vector 107 Occ=0.000000D+00 E= 2.967273D-01 - MO Center= -2.2D-10, -2.0D-10, -5.7D-12, r^2= 4.0D+00 + 199 -0.589886 -0.505869 1 Cs f 2 195 -0.505698 0.589847 1 Cs f -2 + 192 0.104659 0.089752 1 Cs f 2 188 0.089722 -0.104652 1 Cs f -2 + 185 -0.052192 -0.044759 1 Cs f 2 181 -0.044744 0.052189 1 Cs f -2 + + Vector 107 Occ=0.000000D+00 E= 2.967272D-01 + MO Center= 2.3D-09, 1.0D-08, -1.4D-09, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 200 0.777130 0.002944 1 Cs f 3 194 -0.002944 0.777130 1 Cs f -3 - 193 -0.138015 -0.000523 1 Cs f 3 187 0.000523 -0.138015 1 Cs f -3 - 186 0.068756 0.000260 1 Cs f 3 180 -0.000260 0.068756 1 Cs f -3 - + 194 -0.749530 0.205410 1 Cs f -3 200 0.205508 0.749438 1 Cs f 3 + 187 0.133114 -0.036480 1 Cs f -3 193 -0.036497 -0.133097 1 Cs f 3 + 180 -0.066314 0.018173 1 Cs f -3 186 0.018182 0.066306 1 Cs f 3 + Vector 108 Occ=0.000000D+00 E= 3.069870D-01 - MO Center= -2.4D-17, -9.7D-17, -6.4D-17, r^2= 3.0D-13 + MO Center= 3.4D-13, 1.6D-13, 2.6D-13, r^2= 2.0D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 418 -0.299200 -0.716101 1 Cs f 3 412 0.716092 -0.299197 1 Cs f -3 - 411 0.052567 0.125814 1 Cs f 3 405 -0.125813 0.052567 1 Cs f -3 - 404 -0.026769 -0.064067 1 Cs f 3 398 0.064067 -0.026768 1 Cs f -3 - - Vector 109 Occ=0.000000D+00 E= 3.070326D-01 - MO Center= 2.0D-13, 1.5D-12, 2.4D-12, r^2= 4.9D-04 + 412 -0.036363 0.775259 1 Cs f -3 418 0.775215 0.036343 1 Cs f 3 + 405 0.006389 -0.136208 1 Cs f -3 411 -0.136200 -0.006385 1 Cs f 3 + 398 -0.003253 0.069360 1 Cs f -3 404 0.069356 0.003252 1 Cs f 3 + + Vector 109 Occ=0.000000D+00 E= 3.070325D-01 + MO Center= 4.9D-11, -4.1D-11, 2.3D-12, r^2= 4.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 413 0.274242 -0.726165 1 Cs f -2 417 0.725977 0.274187 1 Cs f 2 - 406 -0.048230 0.127708 1 Cs f -2 410 -0.127674 -0.048220 1 Cs f 2 - 399 0.024534 -0.064963 1 Cs f -2 403 0.064946 0.024529 1 Cs f 2 - - Vector 110 Occ=0.000000D+00 E= 3.070776D-01 - MO Center= 2.3D-13, 2.1D-12, 1.6D-12, r^2= 8.0D-04 + 417 -0.053225 -0.774304 1 Cs f 2 413 -0.774296 0.053220 1 Cs f -2 + 410 0.009360 0.136174 1 Cs f 2 406 0.136172 -0.009360 1 Cs f -2 + 403 -0.004762 -0.069270 1 Cs f 2 399 -0.069269 0.004761 1 Cs f -2 + + Vector 110 Occ=0.000000D+00 E= 3.070775D-01 + MO Center= 1.5D-09, -5.9D-10, -1.5D-10, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 416 0.774439 -0.052038 1 Cs f 1 414 0.052027 0.774432 1 Cs f -1 - 409 -0.136329 0.009161 1 Cs f 1 407 -0.009159 -0.136328 1 Cs f -1 - 402 0.069276 -0.004655 1 Cs f 1 400 0.004654 0.069276 1 Cs f -1 - + 416 0.421612 0.651693 1 Cs f 1 414 -0.651579 0.421780 1 Cs f -1 + 409 -0.074219 -0.114722 1 Cs f 1 407 0.114701 -0.074249 1 Cs f -1 + 402 0.037715 0.058296 1 Cs f 1 400 -0.058286 0.037730 1 Cs f -1 + Vector 111 Occ=0.000000D+00 E= 3.071220D-01 - MO Center= 3.0D-13, 3.6D-12, 6.0D-13, r^2= 9.4D-04 + MO Center= 3.1D-10, -2.3D-10, 1.2D-11, r^2= 9.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 415 0.087797 1.094269 1 Cs f 0 408 -0.015470 -0.192815 1 Cs f 0 - 401 0.007853 0.097879 1 Cs f 0 - - Vector 112 Occ=0.000000D+00 E= 3.071659D-01 - MO Center= 1.2D-12, 1.9D-12, 9.8D-12, r^2= 1.6D-03 + 415 1.097181 -0.036411 1 Cs f 0 408 -0.193328 0.006416 1 Cs f 0 + 401 0.098140 -0.003257 1 Cs f 0 + + Vector 112 Occ=0.000000D+00 E= 3.071658D-01 + MO Center= -1.9D-10, -3.6D-10, 8.1D-11, r^2= 1.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 414 -0.305815 0.713568 1 Cs f -1 416 -0.713566 -0.305802 1 Cs f 1 - 407 0.053937 -0.125853 1 Cs f -1 409 0.125853 0.053935 1 Cs f 1 - 400 -0.027352 0.063822 1 Cs f -1 402 -0.063822 -0.027351 1 Cs f 1 - - Vector 113 Occ=0.000000D+00 E= 3.072092D-01 - MO Center= 1.6D-13, 4.3D-13, 6.4D-12, r^2= 7.6D-04 + 414 -0.425454 -0.649376 1 Cs f -1 416 0.649484 -0.425282 1 Cs f 1 + 407 0.075038 0.114532 1 Cs f -1 409 -0.114550 0.075008 1 Cs f 1 + 400 -0.038053 -0.058081 1 Cs f -1 402 0.058090 -0.038038 1 Cs f 1 + + Vector 113 Occ=0.000000D+00 E= 3.072091D-01 + MO Center= 1.0D-10, -1.6D-10, 9.5D-10, r^2= 7.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 417 0.667004 0.397626 1 Cs f 2 413 -0.397513 0.666844 1 Cs f -2 - 410 -0.117750 -0.070195 1 Cs f 2 406 0.070175 -0.117722 1 Cs f -2 - 403 0.059653 0.035561 1 Cs f 2 399 -0.035551 0.059639 1 Cs f -2 - + 413 0.678303 -0.377836 1 Cs f -2 417 -0.377836 -0.678293 1 Cs f 2 + 406 -0.119745 0.066702 1 Cs f -2 410 0.066702 0.119743 1 Cs f 2 + 399 0.060664 -0.033792 1 Cs f -2 403 -0.033792 -0.060663 1 Cs f 2 + Vector 114 Occ=0.000000D+00 E= 3.072519D-01 - MO Center= 1.3D-13, -1.6D-13, 4.8D-12, r^2= 4.4D-04 + MO Center= -2.2D-10, -7.5D-10, 4.2D-10, r^2= 4.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 412 0.692951 0.350495 1 Cs f -3 418 -0.350491 0.692942 1 Cs f 3 - 405 -0.122444 -0.061932 1 Cs f -3 411 0.061932 -0.122443 1 Cs f 3 - 398 0.061969 0.031344 1 Cs f -3 404 -0.031344 0.061969 1 Cs f 3 - - Vector 115 Occ=0.000000D+00 E= 3.765584D-01 - MO Center= 5.0D-09, -4.3D-09, -1.4D-10, r^2= 2.2D+00 + 418 0.705997 0.323456 1 Cs f 3 412 0.323454 -0.705948 1 Cs f -3 + 411 -0.124749 -0.057155 1 Cs f 3 405 -0.057154 0.124741 1 Cs f -3 + 404 0.063136 0.028926 1 Cs f 3 398 0.028926 -0.063132 1 Cs f -3 + + Vector 115 Occ=0.000000D+00 E= 3.765583D-01 + MO Center= 7.0D-09, 5.8D-10, -1.6D-07, r^2= 1.5D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 27 2.597891 6.236565 1 Cs s 28 -2.397059 -5.754443 1 Cs s - 29 1.470927 3.531146 1 Cs s 26 -1.432918 -3.439901 1 Cs s - 30 -0.680349 -1.633263 1 Cs s 25 0.239491 0.574929 1 Cs s - 23 0.215886 0.518261 1 Cs s 31 0.191131 0.458833 1 Cs s - 22 -0.094553 -0.226987 1 Cs s 24 -0.055930 -0.134267 1 Cs s - + 27 6.756018 0.000000 1 Cs s 28 -6.233739 -0.000000 1 Cs s + 29 3.825261 0.000000 1 Cs s 26 -3.726415 -0.000000 1 Cs s + 30 -1.769300 -0.000000 1 Cs s 25 0.622816 0.000000 1 Cs s + 23 0.561428 0.000000 1 Cs s 31 0.497050 0.000000 1 Cs s + 22 -0.245893 0.000000 1 Cs s 24 -0.145450 -0.000000 1 Cs s + Vector 116 Occ=0.000000D+00 E= 3.880094D-01 - MO Center= -4.3D-14, -6.9D-14, 4.5D-14, r^2= 1.3D-09 + MO Center= -8.5D-12, -8.7D-12, 3.9D-12, r^2= 1.1D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 245 -3.565643 -5.682837 1 Cs s 246 3.231465 5.150232 1 Cs s - 244 1.988604 3.169390 1 Cs s 247 -1.965526 -3.132610 1 Cs s - 248 0.907177 1.445837 1 Cs s 243 -0.327453 -0.521886 1 Cs s - 241 -0.302068 -0.481429 1 Cs s 249 -0.254818 -0.406123 1 Cs s - 240 0.132021 0.210412 1 Cs s 242 0.072952 0.116270 1 Cs s - - Vector 117 Occ=0.000000D+00 E= 4.510707D-01 - MO Center= -6.1D-10, 7.1D-10, 1.0D-11, r^2= 3.2D+00 + 245 -3.572931 5.678258 1 Cs s 246 3.238071 -5.146082 1 Cs s + 244 1.992668 -3.166835 1 Cs s 247 -1.969546 3.130086 1 Cs s + 248 0.909034 -1.444673 1 Cs s 243 -0.328122 0.521466 1 Cs s + 241 -0.302686 0.481041 1 Cs s 249 -0.255340 0.405796 1 Cs s + 240 0.132291 -0.210243 1 Cs s 242 0.073102 -0.116176 1 Cs s + + Vector 117 Occ=0.000000D+00 E= 4.510706D-01 + MO Center= 1.1D-08, 1.1D-07, 2.7D-08, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 167 -0.306785 0.997720 1 Cs d 2 163 0.997720 0.306785 1 Cs d -2 - 162 0.263183 -0.855919 1 Cs d 2 158 -0.855919 -0.263183 1 Cs d -2 - 172 0.132102 -0.429619 1 Cs d 2 168 -0.429619 -0.132102 1 Cs d -2 - 384 -0.083666 0.272096 1 Cs d 1 382 -0.272096 -0.083666 1 Cs d -1 - 379 0.070181 -0.228242 1 Cs d 1 377 0.228242 0.070181 1 Cs d -1 - + 163 -1.035483 0.131686 1 Cs d -2 167 -0.131682 -1.035480 1 Cs d 2 + 158 0.888314 -0.112970 1 Cs d -2 162 0.112967 0.888312 1 Cs d 2 + 168 0.445879 -0.056704 1 Cs d -2 172 0.056702 0.445878 1 Cs d 2 + 382 0.282395 -0.035931 1 Cs d -1 384 -0.035895 -0.282395 1 Cs d 1 + 377 -0.236881 0.030140 1 Cs d -1 379 0.030109 0.236881 1 Cs d 1 + Vector 118 Occ=0.000000D+00 E= 4.516056D-01 - MO Center= 6.6D-11, 3.6D-10, -2.6D-10, r^2= 2.9D+00 + MO Center= 8.5D-09, 6.3D-09, -1.6D-08, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 164 0.927539 -0.368199 1 Cs d -1 166 -0.368199 -0.927539 1 Cs d 1 - 159 -0.796780 0.316292 1 Cs d -1 161 0.316292 0.796780 1 Cs d 1 - 383 -0.218925 -0.551500 1 Cs d 0 378 0.183906 0.463283 1 Cs d 0 - 169 -0.399253 0.158489 1 Cs d -1 171 0.158489 0.399253 1 Cs d 1 - 388 0.093311 0.235063 1 Cs d 0 144 0.106858 -0.042419 1 Cs d -1 - - Vector 119 Occ=0.000000D+00 E= 4.522343D-01 - MO Center= -5.2D-10, 3.3D-10, 1.2D-10, r^2= 4.2D+00 + 164 0.980206 0.187392 1 Cs d -1 166 0.187387 -0.980187 1 Cs d 1 + 159 -0.842022 -0.160975 1 Cs d -1 161 -0.160970 0.842006 1 Cs d 1 + 383 0.111420 -0.582808 1 Cs d 0 378 -0.093597 0.489583 1 Cs d 0 + 169 -0.421923 -0.080662 1 Cs d -1 171 -0.080659 0.421915 1 Cs d 1 + 388 -0.047490 0.248407 1 Cs d 0 144 0.112925 0.021589 1 Cs d -1 + + Vector 119 Occ=0.000000D+00 E= 4.522342D-01 + MO Center= 7.6D-07, 2.0D-07, 3.4D-07, r^2= 5.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 165 1.199291 -0.564463 1 Cs d 0 160 -1.031842 0.485651 1 Cs d 0 - 170 -0.516006 0.242865 1 Cs d 0 384 -0.491568 0.231363 1 Cs d 1 - 382 0.231363 0.491568 1 Cs d -1 379 0.413635 -0.194683 1 Cs d 1 - 377 -0.194683 -0.413635 1 Cs d -1 389 0.209432 -0.098572 1 Cs d 1 - 387 -0.098572 -0.209432 1 Cs d -1 145 0.138236 -0.065063 1 Cs d 0 - - Vector 120 Occ=0.000000D+00 E= 4.530394D-01 - MO Center= 2.1D-11, 9.6D-11, 2.3D-10, r^2= 2.1D+00 + 165 -1.325487 -0.000048 1 Cs d 0 160 1.140418 0.000041 1 Cs d 0 + 170 0.570303 0.000020 1 Cs d 0 382 0.000030 -0.543300 1 Cs d -1 + 384 0.543287 0.000009 1 Cs d 1 377 -0.000026 0.457166 1 Cs d -1 + 379 -0.457155 -0.000007 1 Cs d 1 387 -0.000013 0.231472 1 Cs d -1 + 389 -0.231467 -0.000004 1 Cs d 1 145 -0.152782 -0.000005 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 4.530393D-01 + MO Center= -2.4D-08, 3.2D-08, 3.4D-08, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 166 0.036277 -0.839417 1 Cs d 1 164 -0.839417 -0.036277 1 Cs d -1 - 161 -0.031275 0.723663 1 Cs d 1 159 0.723663 0.031275 1 Cs d -1 - 385 -0.029607 0.685070 1 Cs d 2 381 -0.685070 -0.029607 1 Cs d -2 - 380 0.024967 -0.577704 1 Cs d 2 376 0.577704 0.024967 1 Cs d -2 - 171 -0.015600 0.360970 1 Cs d 1 169 0.360970 0.015600 1 Cs d -1 - + 166 -0.217628 0.811538 1 Cs d 1 164 0.811515 0.217625 1 Cs d -1 + 161 0.187618 -0.699629 1 Cs d 1 159 -0.699608 -0.187615 1 Cs d -1 + 381 0.662309 0.177612 1 Cs d -2 385 0.177610 -0.662309 1 Cs d 2 + 376 -0.558509 -0.149776 1 Cs d -2 380 -0.149774 0.558509 1 Cs d 2 + 171 0.093586 -0.348981 1 Cs d 1 169 -0.348971 -0.093584 1 Cs d -1 + Vector 121 Occ=0.000000D+00 E= 4.556757D-01 - MO Center= -6.2D-10, -4.5D-10, 2.8D-12, r^2= 3.4D+00 + MO Center= -3.7D-07, 1.2D-08, 4.0D-09, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 163 1.058166 0.218280 1 Cs d -2 167 0.218280 -1.058166 1 Cs d 2 - 158 -0.918185 -0.189405 1 Cs d -2 162 -0.189405 0.918185 1 Cs d 2 - 168 -0.454233 -0.093700 1 Cs d -2 172 -0.093700 0.454233 1 Cs d 2 - 143 0.122289 0.025226 1 Cs d -2 147 0.025226 -0.122289 1 Cs d 2 - 128 -0.030359 -0.006262 1 Cs d -2 132 -0.006262 0.030359 1 Cs d 2 - - Vector 122 Occ=0.000000D+00 E= 4.571317D-01 - MO Center= -4.5D-10, -4.2D-10, -4.6D-10, r^2= 1.4D+00 + 167 0.894451 0.606072 1 Cs d 2 163 -0.606067 0.894450 1 Cs d -2 + 162 -0.776127 -0.525896 1 Cs d 2 158 0.525892 -0.776126 1 Cs d -2 + 172 -0.383956 -0.260165 1 Cs d 2 168 0.260163 -0.383955 1 Cs d -2 + 147 0.103369 0.070042 1 Cs d 2 143 -0.070041 0.103369 1 Cs d -2 + 132 -0.025662 -0.017388 1 Cs d 2 128 0.017388 -0.025662 1 Cs d -2 + + Vector 122 Occ=0.000000D+00 E= 4.571316D-01 + MO Center= -2.1D-08, -2.7D-08, -9.6D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 385 -0.611284 0.585427 1 Cs d 2 381 -0.585427 -0.611284 1 Cs d -2 - 380 0.521068 -0.499027 1 Cs d 2 376 0.499027 0.521068 1 Cs d -2 - 164 0.470053 0.490814 1 Cs d -1 166 -0.490814 0.470053 1 Cs d 1 - 159 -0.409315 -0.427394 1 Cs d -1 161 0.427394 -0.409315 1 Cs d 1 - 390 0.259617 -0.248635 1 Cs d 2 386 0.248635 0.259617 1 Cs d -2 - - Vector 123 Occ=0.000000D+00 E= 4.579058D-01 - MO Center= -5.2D-11, 4.1D-11, -9.4D-11, r^2= 1.4D-01 + 385 0.276973 -0.799800 1 Cs d 2 381 0.799800 0.276970 1 Cs d -2 + 380 -0.236096 0.681762 1 Cs d 2 376 -0.681761 -0.236094 1 Cs d -2 + 166 0.222387 -0.642178 1 Cs d 1 164 -0.642178 -0.222387 1 Cs d -1 + 161 -0.193651 0.559200 1 Cs d 1 159 0.559199 0.193651 1 Cs d -1 + 390 -0.117632 0.339681 1 Cs d 2 386 -0.339681 -0.117631 1 Cs d -2 + + Vector 123 Occ=0.000000D+00 E= 4.579057D-01 + MO Center= -2.6D-07, -6.6D-08, -1.3D-07, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 384 0.273510 -0.903391 1 Cs d 1 382 -0.903391 -0.273510 1 Cs d -1 - 379 -0.233612 0.771610 1 Cs d 1 377 0.771610 0.233612 1 Cs d -1 - 165 0.220586 -0.728586 1 Cs d 0 160 -0.192442 0.635626 1 Cs d 0 - 389 -0.116105 0.383489 1 Cs d 1 387 0.383489 0.116105 1 Cs d -1 - 170 -0.094550 0.312294 1 Cs d 0 364 0.031094 -0.102703 1 Cs d 1 - + 384 0.943979 -0.000027 1 Cs d 1 382 -0.000484 -0.943793 1 Cs d -1 + 379 -0.806277 0.000023 1 Cs d 1 377 0.000414 0.806118 1 Cs d -1 + 165 0.761246 -0.000206 1 Cs d 0 160 -0.664119 0.000180 1 Cs d 0 + 389 -0.400718 0.000012 1 Cs d 1 387 0.000205 0.400639 1 Cs d -1 + 170 -0.326293 0.000088 1 Cs d 0 364 0.107317 -0.000003 1 Cs d 1 + Vector 124 Occ=0.000000D+00 E= 4.585032D-01 - MO Center= 1.2D-10, 9.4D-11, -3.7D-10, r^2= 5.0D-01 + MO Center= -1.6D-09, 1.9D-08, -7.5D-10, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 383 1.149131 0.835824 1 Cs d 0 378 -0.983017 -0.715000 1 Cs d 0 - 388 -0.487621 -0.354673 1 Cs d 0 166 -0.336101 -0.244464 1 Cs d 1 - 164 0.244464 -0.336101 1 Cs d -1 161 0.293638 0.213578 1 Cs d 1 - 159 -0.213578 0.293638 1 Cs d -1 171 0.144006 0.104743 1 Cs d 1 - 169 -0.104743 0.144006 1 Cs d -1 363 0.130708 0.095071 1 Cs d 0 - - Vector 125 Occ=0.000000D+00 E= 4.590068D-01 - MO Center= 2.0D-10, -4.4D-11, -8.3D-12, r^2= 2.3D-01 + 383 0.456331 1.345683 1 Cs d 0 378 -0.390365 -1.151156 1 Cs d 0 + 388 -0.193639 -0.571026 1 Cs d 0 166 -0.133469 -0.393588 1 Cs d 1 + 164 0.393588 -0.133469 1 Cs d -1 159 -0.343862 0.116607 1 Cs d -1 + 161 0.116607 0.343862 1 Cs d 1 171 0.057186 0.168637 1 Cs d 1 + 169 -0.168637 0.057186 1 Cs d -1 363 0.051905 0.153065 1 Cs d 0 + + Vector 125 Occ=0.000000D+00 E= 4.590067D-01 + MO Center= 7.0D-09, -6.4D-09, 1.8D-08, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 382 -1.047344 0.084440 1 Cs d -1 384 0.084440 1.047344 1 Cs d 1 - 377 0.897104 -0.072327 1 Cs d -1 379 -0.072327 -0.897104 1 Cs d 1 - 387 0.444288 -0.035820 1 Cs d -1 389 -0.035820 -0.444288 1 Cs d 1 - 163 -0.281009 0.022656 1 Cs d -2 167 -0.022656 -0.281009 1 Cs d 2 - 158 0.245802 -0.019817 1 Cs d -2 162 0.019817 0.245802 1 Cs d 2 - - Vector 126 Occ=0.000000D+00 E= 4.594495D-01 - MO Center= -1.7D-17, -5.3D-17, 2.9D-17, r^2= 1.6D-12 + 382 -0.973294 0.396137 1 Cs d -1 384 0.395716 0.973294 1 Cs d 1 + 377 0.833676 -0.339311 1 Cs d -1 379 -0.338951 -0.833676 1 Cs d 1 + 387 0.412876 -0.168043 1 Cs d -1 389 -0.167864 -0.412876 1 Cs d 1 + 163 -0.261142 0.106230 1 Cs d -2 167 -0.106229 -0.261141 1 Cs d 2 + 158 0.228424 -0.092921 1 Cs d -2 162 0.092920 0.228423 1 Cs d 2 + + Vector 126 Occ=0.000000D+00 E= 4.594494D-01 + MO Center= -2.7D-11, -6.0D-12, -2.8D-11, r^2= 1.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 381 0.488500 -0.972610 1 Cs d -2 385 0.972610 0.488500 1 Cs d 2 - 376 -0.418900 0.834036 1 Cs d -2 380 -0.834036 -0.418900 1 Cs d 2 - 386 -0.207166 0.412471 1 Cs d -2 390 -0.412471 -0.207166 1 Cs d 2 - 361 0.055609 -0.110718 1 Cs d -2 365 0.110718 0.055609 1 Cs d 2 - 346 -0.013805 0.027486 1 Cs d -2 350 -0.027486 -0.013805 1 Cs d 2 - - Vector 127 Occ=0.000000D+00 E= 4.868719D-01 - MO Center= -7.8D-09, -1.5D-09, 3.1D-10, r^2= 4.1D+00 + 381 -0.064441 -1.086485 1 Cs d -2 385 1.086485 -0.064441 1 Cs d 2 + 376 0.055260 0.931686 1 Cs d -2 380 -0.931686 0.055259 1 Cs d 2 + 386 0.027329 0.460764 1 Cs d -2 390 -0.460764 0.027328 1 Cs d 2 + 361 -0.007336 -0.123681 1 Cs d -2 365 0.123681 -0.007336 1 Cs d 2 + 346 0.001821 0.030704 1 Cs d -2 350 -0.030704 0.001821 1 Cs d 2 + + Vector 127 Occ=0.000000D+00 E= 4.868718D-01 + MO Center= 6.3D-08, 1.4D-07, -4.3D-08, r^2= 4.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 86 2.218281 0.184831 1 Cs px 87 0.184831 -2.218281 1 Cs py - 89 -1.779314 -0.148256 1 Cs px 90 -0.148256 1.779314 1 Cs py - 306 -1.530697 -0.127541 1 Cs pz 309 1.225639 0.102123 1 Cs pz - 83 -1.207080 -0.100576 1 Cs px 84 -0.100576 1.207080 1 Cs py - 92 0.900895 0.075064 1 Cs px 93 0.075064 -0.900895 1 Cs py - + 86 1.775030 1.343206 1 Cs px 87 1.343205 -1.775030 1 Cs py + 89 -1.423776 -1.077404 1 Cs px 90 -1.077403 1.423776 1 Cs py + 306 -1.224838 -0.926863 1 Cs pz 309 0.980736 0.742145 1 Cs pz + 83 -0.965884 -0.730907 1 Cs px 84 -0.730906 0.965884 1 Cs py + 92 0.720880 0.545506 1 Cs px 93 0.545506 -0.720880 1 Cs py + Vector 128 Occ=0.000000D+00 E= 4.894823D-01 - MO Center= 9.2D-10, -8.5D-10, -6.0D-09, r^2= 5.4D+00 + MO Center= 2.6D-09, -2.1D-08, 1.4D-07, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 -2.556599 -0.156862 1 Cs pz 91 2.044445 0.125438 1 Cs pz - 305 0.103258 -1.682940 1 Cs py 304 -1.682940 -0.103258 1 Cs px - 85 1.400966 0.085957 1 Cs pz 308 -0.082420 1.343309 1 Cs py - 307 1.343309 0.082420 1 Cs px 94 -1.034083 -0.063447 1 Cs pz - 302 -0.055489 0.904386 1 Cs py 301 0.904386 0.055489 1 Cs px - + 88 -2.561263 -0.027126 1 Cs pz 91 2.048174 0.021692 1 Cs pz + 304 -1.686011 -0.017856 1 Cs px 305 0.017856 -1.686011 1 Cs py + 85 1.403521 0.014864 1 Cs pz 307 1.345760 0.014252 1 Cs px + 308 -0.014253 1.345760 1 Cs py 94 -1.035969 -0.010972 1 Cs pz + 301 0.906036 0.009596 1 Cs px 302 -0.009596 0.906036 1 Cs py + Vector 129 Occ=0.000000D+00 E= 5.060062D-01 - MO Center= -2.8D-10, 6.0D-09, 2.9D-10, r^2= 4.9D+00 + MO Center= -1.7D-07, -2.8D-07, 1.3D-07, r^2= 4.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 87 2.466829 -0.442016 1 Cs py 86 -0.442016 -2.466829 1 Cs px - 90 -1.936361 0.346965 1 Cs py 89 0.346965 1.936361 1 Cs px - 84 -1.410616 0.252760 1 Cs py 83 0.252760 1.410616 1 Cs px - 93 0.973438 -0.174424 1 Cs py 92 -0.174424 -0.973438 1 Cs px - 96 -0.299307 0.053631 1 Cs py 95 0.053631 0.299307 1 Cs px - - Vector 130 Occ=0.000000D+00 E= 5.096094D-01 - MO Center= 4.7D-10, 4.1D-10, 9.8D-09, r^2= 4.6D+00 + 86 -1.214788 2.192013 1 Cs px 87 -2.192012 -1.214784 1 Cs py + 89 0.953559 -1.720642 1 Cs px 90 1.720641 0.953557 1 Cs py + 83 0.694657 -1.253467 1 Cs px 84 1.253467 0.694655 1 Cs py + 92 -0.479368 0.864992 1 Cs px 93 -0.864992 -0.479367 1 Cs py + 95 0.147393 -0.265963 1 Cs px 96 0.265963 0.147393 1 Cs py + + Vector 130 Occ=0.000000D+00 E= 5.096093D-01 + MO Center= -9.0D-10, -5.2D-08, -8.1D-08, r^2= 4.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 88 2.426301 0.141602 1 Cs pz 91 -1.897150 -0.110720 1 Cs pz - 305 0.105754 -1.812051 1 Cs py 304 -1.812051 -0.105754 1 Cs px - 308 -0.082481 1.413283 1 Cs py 307 1.413283 0.082481 1 Cs px - 85 -1.399852 -0.081697 1 Cs pz 302 -0.059935 1.026957 1 Cs py - 301 1.026957 0.059935 1 Cs px 94 0.952519 0.055590 1 Cs pz - - Vector 131 Occ=0.000000D+00 E= 5.122282D-01 - MO Center= 2.5D-09, 9.6D-10, 1.8D-10, r^2= 9.6D-01 + 88 -2.418857 -0.236905 1 Cs pz 91 1.891330 0.185239 1 Cs pz + 305 -0.176923 1.806493 1 Cs py 304 1.806488 0.176936 1 Cs px + 308 0.137989 -1.408947 1 Cs py 307 -1.408944 -0.137999 1 Cs px + 85 1.395557 0.136682 1 Cs pz 302 0.100269 -1.023807 1 Cs py + 301 -1.023804 -0.100276 1 Cs px 94 -0.949597 -0.093005 1 Cs pz + + Vector 131 Occ=0.000000D+00 E= 5.122281D-01 + MO Center= -3.1D-07, -2.3D-08, 1.9D-08, r^2= 9.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 306 -2.908027 -1.245660 1 Cs pz 309 2.261567 0.968747 1 Cs pz - 303 1.658988 0.710631 1 Cs pz 312 -1.132067 -0.484923 1 Cs pz - 87 -0.437091 1.020400 1 Cs py 86 -1.020400 -0.437091 1 Cs px - 90 0.340812 -0.795635 1 Cs py 89 0.795635 0.340812 1 Cs px - 84 0.253796 -0.592494 1 Cs py 83 0.592494 0.253796 1 Cs px - + 306 -3.084936 0.701037 1 Cs pz 309 2.399149 -0.545195 1 Cs pz + 303 1.759913 -0.399932 1 Cs pz 312 -1.200936 0.272907 1 Cs pz + 87 0.245991 1.082479 1 Cs py 86 -1.082475 0.245984 1 Cs px + 90 -0.191806 -0.844039 1 Cs py 89 0.844037 -0.191801 1 Cs px + 84 -0.142834 -0.628540 1 Cs py 83 0.628538 -0.142831 1 Cs px + Vector 132 Occ=0.000000D+00 E= 5.143922D-01 - MO Center= 3.2D-16, -1.8D-15, 4.3D-16, r^2= 1.4D-11 + MO Center= -9.0D-13, -4.8D-13, -8.9D-13, r^2= 1.0D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 304 -2.478430 0.295429 1 Cs px 305 0.295429 2.478430 1 Cs py - 307 1.922944 -0.229215 1 Cs px 308 -0.229215 -1.922944 1 Cs py - 301 1.421560 -0.169450 1 Cs px 302 -0.169450 -1.421560 1 Cs py - 310 -0.961883 0.114656 1 Cs px 311 0.114656 0.961883 1 Cs py - 313 0.295480 -0.035221 1 Cs px 314 -0.035221 -0.295480 1 Cs py - - Vector 133 Occ=0.000000D+00 E= 7.477883D-01 - MO Center= 3.8D-11, -2.9D-11, -1.5D-11, r^2= 1.8D+00 + 304 0.754371 -2.379249 1 Cs px 305 -2.379250 -0.754361 1 Cs py + 307 -0.585295 1.845992 1 Cs px 308 1.845993 0.585288 1 Cs py + 301 -0.432686 1.364672 1 Cs px 302 1.364672 0.432681 1 Cs py + 310 0.292773 -0.923391 1 Cs px 311 -0.923391 -0.292769 1 Cs py + 313 -0.089936 0.283655 1 Cs px 314 0.283655 0.089935 1 Cs py + + Vector 133 Occ=0.000000D+00 E= 7.477882D-01 + MO Center= -4.5D-10, 2.0D-07, -6.8D-10, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 -0.857116 0.001457 1 Cs f 3 187 0.001457 0.857116 1 Cs f -3 - 200 0.494818 -0.000841 1 Cs f 3 194 -0.000841 -0.494818 1 Cs f -3 - 179 -0.139412 0.000237 1 Cs f 3 173 0.000237 0.139412 1 Cs f -3 - - Vector 134 Occ=0.000000D+00 E= 7.478911D-01 - MO Center= 2.3D-11, -2.7D-11, -3.6D-12, r^2= 1.7D+00 + 193 0.767923 -0.380719 1 Cs f 3 187 -0.380714 -0.767922 1 Cs f -3 + 200 -0.443326 0.219791 1 Cs f 3 194 0.219789 0.443326 1 Cs f -3 + 179 0.124905 -0.061925 1 Cs f 3 173 -0.061924 -0.124904 1 Cs f -3 + + Vector 134 Occ=0.000000D+00 E= 7.478910D-01 + MO Center= 4.5D-08, 2.0D-08, -3.5D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.825352 -0.207435 1 Cs f 2 188 0.207435 -0.825352 1 Cs f -2 - 199 0.476404 0.119734 1 Cs f 2 195 -0.119734 0.476404 1 Cs f -2 - 178 -0.134243 -0.033739 1 Cs f 2 174 0.033739 -0.134243 1 Cs f -2 - 411 -0.098648 -0.024793 1 Cs f 3 405 -0.024793 0.098648 1 Cs f -3 - 418 0.057319 0.014406 1 Cs f 3 412 0.014406 -0.057319 1 Cs f -3 - + 192 -0.065992 -0.848459 1 Cs f 2 188 0.848457 -0.065992 1 Cs f -2 + 199 0.038091 0.489742 1 Cs f 2 195 -0.489741 0.038091 1 Cs f -2 + 178 -0.010734 -0.138002 1 Cs f 2 174 0.138001 -0.010734 1 Cs f -2 + 405 -0.101409 0.007888 1 Cs f -3 411 -0.007886 -0.101408 1 Cs f 3 + 412 0.058924 -0.004583 1 Cs f -3 418 0.004582 0.058923 1 Cs f 3 + Vector 135 Occ=0.000000D+00 E= 7.480016D-01 - MO Center= -1.1D-11, 6.9D-13, 3.8D-12, r^2= 1.7D+00 + MO Center= 4.5D-08, -2.0D-08, 2.5D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 -0.338960 0.774100 1 Cs f 1 189 0.774100 0.338960 1 Cs f -1 - 198 0.195619 -0.446744 1 Cs f 1 196 -0.446744 -0.195619 1 Cs f -1 - 406 -0.130794 -0.057272 1 Cs f -2 410 -0.057271 0.130794 1 Cs f 2 - 177 -0.055131 0.125905 1 Cs f 1 175 0.125905 0.055131 1 Cs f -1 - 413 0.075985 0.033272 1 Cs f -2 417 0.033272 -0.075985 1 Cs f 2 - - Vector 136 Occ=0.000000D+00 E= 7.481220D-01 - MO Center= 4.6D-11, -1.6D-11, 1.1D-11, r^2= 2.9D+00 + 191 0.396501 0.746357 1 Cs f 1 189 0.746256 -0.396342 1 Cs f -1 + 198 -0.228826 -0.430733 1 Cs f 1 196 -0.430675 0.228735 1 Cs f -1 + 410 0.066967 0.126112 1 Cs f 2 406 -0.126096 0.066989 1 Cs f -2 + 177 0.064490 0.121393 1 Cs f 1 175 0.121376 -0.064464 1 Cs f -1 + 417 -0.038905 -0.073265 1 Cs f 2 413 0.073256 -0.038918 1 Cs f -2 + + Vector 136 Occ=0.000000D+00 E= 7.481219D-01 + MO Center= -8.7D-10, -2.8D-09, 8.3D-09, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 1.109847 0.421558 1 Cs f 0 197 -0.640388 -0.243241 1 Cs f 0 - 176 0.180510 0.068564 1 Cs f 0 407 0.061199 -0.161121 1 Cs f -1 - 409 0.161121 0.061199 1 Cs f 1 414 -0.035547 0.093586 1 Cs f -1 - 416 -0.093586 -0.035547 1 Cs f 1 393 0.009988 -0.026294 1 Cs f -1 - 395 0.026294 0.009988 1 Cs f 1 - - Vector 137 Occ=0.000000D+00 E= 7.482553D-01 - MO Center= 7.8D-12, -8.9D-12, -1.2D-11, r^2= 1.7D+00 + 190 0.642094 0.998593 1 Cs f 0 197 -0.370492 -0.576194 1 Cs f 0 + 176 0.104433 0.162415 1 Cs f 0 407 0.144971 -0.093217 1 Cs f -1 + 409 0.093216 0.144966 1 Cs f 1 414 -0.084205 0.054144 1 Cs f -1 + 416 -0.054144 -0.084203 1 Cs f 1 393 0.023659 -0.015213 1 Cs f -1 + 395 0.015213 0.023658 1 Cs f 1 + + Vector 137 Occ=0.000000D+00 E= 7.482552D-01 + MO Center= -5.2D-08, -5.9D-08, -8.2D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.825806 -0.122351 1 Cs f -1 191 -0.122351 0.825806 1 Cs f 1 - 196 0.476396 0.070583 1 Cs f -1 198 0.070583 -0.476396 1 Cs f 1 - 408 0.040108 -0.270710 1 Cs f 0 415 -0.023292 0.157208 1 Cs f 0 - 175 -0.134309 -0.019899 1 Cs f -1 177 -0.019899 0.134309 1 Cs f 1 - 394 0.006545 -0.044178 1 Cs f 0 - + 189 -0.406688 0.729150 1 Cs f -1 191 0.729063 0.406524 1 Cs f 1 + 196 0.234612 -0.420636 1 Cs f -1 198 -0.420586 -0.234518 1 Cs f 1 + 408 -0.239007 -0.133311 1 Cs f 0 415 0.138797 0.077417 1 Cs f 0 + 175 -0.066144 0.118589 1 Cs f -1 177 0.118575 0.066117 1 Cs f 1 + 394 -0.039004 -0.021755 1 Cs f 0 + Vector 138 Occ=0.000000D+00 E= 7.484066D-01 - MO Center= 6.4D-11, -4.3D-14, -2.2D-12, r^2= 1.6D+00 + MO Center= 3.8D-08, -6.6D-09, -8.3D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 -0.711162 -0.432331 1 Cs f -2 192 0.432331 -0.711162 1 Cs f 2 - 195 0.410163 0.249347 1 Cs f -2 199 -0.249347 0.410163 1 Cs f 2 - 407 -0.174382 -0.106011 1 Cs f -1 409 -0.106011 0.174382 1 Cs f 1 - 174 -0.115661 -0.070313 1 Cs f -2 178 0.070313 -0.115661 1 Cs f 2 - 414 0.101244 0.061549 1 Cs f -1 416 0.061549 -0.101244 1 Cs f 1 - - Vector 139 Occ=0.000000D+00 E= 7.485859D-01 - MO Center= 9.5D-11, -6.0D-12, 1.1D-11, r^2= 1.7D+00 + 188 0.821679 -0.132343 1 Cs f -2 192 0.132342 0.821677 1 Cs f 2 + 195 -0.473903 0.076329 1 Cs f -2 199 -0.076328 -0.473902 1 Cs f 2 + 409 -0.032445 -0.201464 1 Cs f 1 407 0.201462 -0.032450 1 Cs f -1 + 174 0.133635 -0.021524 1 Cs f -2 178 0.021524 0.133635 1 Cs f 2 + 416 0.018837 0.116968 1 Cs f 1 414 -0.116967 0.018840 1 Cs f -1 + + Vector 139 Occ=0.000000D+00 E= 7.485858D-01 + MO Center= 1.8D-07, -6.1D-09, 1.0D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.013322 -0.835034 1 Cs f -3 193 -0.835034 -0.013322 1 Cs f 3 - 194 -0.007681 0.481471 1 Cs f -3 200 0.481471 0.007681 1 Cs f 3 - 406 0.003060 -0.191830 1 Cs f -2 410 0.191830 0.003060 1 Cs f 2 - 173 0.002167 -0.135803 1 Cs f -3 179 -0.135803 -0.002167 1 Cs f 3 - 413 -0.001776 0.111344 1 Cs f -2 417 -0.111344 -0.001776 1 Cs f 2 - - Vector 140 Occ=0.000000D+00 E= 7.500212D-01 - MO Center= -5.1D-17, 6.9D-18, 2.5D-18, r^2= 2.9D-13 + 187 0.781587 0.294258 1 Cs f -3 193 0.294252 -0.781584 1 Cs f 3 + 194 -0.450654 -0.169666 1 Cs f -3 200 -0.169663 0.450652 1 Cs f 3 + 406 0.179544 0.067593 1 Cs f -2 410 -0.067589 0.179545 1 Cs f 2 + 173 0.127111 0.047856 1 Cs f -3 179 0.047855 -0.127110 1 Cs f 3 + 413 -0.104213 -0.039233 1 Cs f -2 417 0.039231 -0.104213 1 Cs f 2 + + Vector 140 Occ=0.000000D+00 E= 7.500211D-01 + MO Center= 5.2D-12, 6.1D-13, -5.9D-12, r^2= 2.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 0.797731 -0.308730 1 Cs f 3 405 0.308729 0.797730 1 Cs f -3 - 418 -0.462014 0.178804 1 Cs f 3 412 -0.178804 -0.462013 1 Cs f -3 - 397 0.130130 -0.050362 1 Cs f 3 391 0.050362 0.130130 1 Cs f -3 - - Vector 141 Occ=0.000000D+00 E= 7.502565D-01 - MO Center= 3.5D-12, -5.2D-12, -2.1D-11, r^2= 8.8D-02 + 411 -0.719125 -0.463206 1 Cs f 3 405 0.463195 -0.719115 1 Cs f -3 + 418 0.416488 0.268270 1 Cs f 3 412 -0.268264 0.416482 1 Cs f -3 + 397 -0.117308 -0.075561 1 Cs f 3 391 0.075559 -0.117306 1 Cs f -3 + + Vector 141 Occ=0.000000D+00 E= 7.502563D-01 + MO Center= -1.8D-08, -7.2D-09, 5.6D-09, r^2= 8.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 -0.062203 -0.831250 1 Cs f -2 410 0.831247 -0.062201 1 Cs f 2 - 413 0.036012 0.481254 1 Cs f -2 417 -0.481252 0.036011 1 Cs f 2 - 187 0.014334 0.191554 1 Cs f -3 193 0.191554 -0.014334 1 Cs f 3 - 392 -0.010146 -0.135591 1 Cs f -2 396 0.135590 -0.010146 1 Cs f 2 - 194 -0.008243 -0.110161 1 Cs f -3 200 -0.110161 0.008243 1 Cs f 3 - - Vector 142 Occ=0.000000D+00 E= 7.504390D-01 - MO Center= -2.1D-12, 1.0D-12, 1.6D-12, r^2= 9.9D-02 + 406 -0.554820 -0.622155 1 Cs f -2 410 0.622135 -0.554740 1 Cs f 2 + 413 0.321214 0.360198 1 Cs f -2 417 -0.360186 0.321168 1 Cs f 2 + 193 0.143367 -0.127836 1 Cs f 3 187 0.127833 0.143361 1 Cs f -3 + 392 -0.090500 -0.101484 1 Cs f -2 396 0.101481 -0.090487 1 Cs f 2 + 200 -0.082450 0.073518 1 Cs f 3 194 -0.073516 -0.082446 1 Cs f -3 + + Vector 142 Occ=0.000000D+00 E= 7.504387D-01 + MO Center= 1.0D-08, -2.0D-08, 1.8D-08, r^2= 9.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 -0.210236 0.803600 1 Cs f -1 409 0.803594 0.210235 1 Cs f 1 - 414 0.121683 -0.465117 1 Cs f -1 416 -0.465113 -0.121682 1 Cs f 1 - 192 0.197660 0.051711 1 Cs f 2 188 0.051711 -0.197660 1 Cs f -2 - 393 -0.034292 0.131075 1 Cs f -1 395 0.131074 0.034291 1 Cs f 1 - 199 -0.113641 -0.029730 1 Cs f 2 195 -0.029730 0.113641 1 Cs f -2 - - Vector 143 Occ=0.000000D+00 E= 7.505935D-01 - MO Center= 2.8D-12, -8.8D-12, 1.5D-11, r^2= 8.9D-02 + 407 -0.809307 0.187566 1 Cs f -1 409 0.188087 0.808956 1 Cs f 1 + 414 0.468420 -0.108562 1 Cs f -1 416 -0.108863 -0.468217 1 Cs f 1 + 188 0.199004 -0.046196 1 Cs f -2 192 0.046197 0.199002 1 Cs f 2 + 393 -0.132006 0.030594 1 Cs f -1 395 0.030679 0.131949 1 Cs f 1 + 195 -0.114413 0.026560 1 Cs f -2 199 -0.026560 -0.114413 1 Cs f 2 + + Vector 143 Occ=0.000000D+00 E= 7.505936D-01 + MO Center= 1.4D-08, -2.4D-08, 5.2D-09, r^2= 8.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 0.318846 -1.134284 1 Cs f 0 415 -0.184502 0.656360 1 Cs f 0 - 191 0.052423 -0.186494 1 Cs f 1 189 0.186494 0.052423 1 Cs f -1 - 394 0.052005 -0.185006 1 Cs f 0 198 -0.030133 0.107195 1 Cs f 1 - 196 -0.107195 -0.030132 1 Cs f -1 177 0.008523 -0.030319 1 Cs f 1 - 175 0.030319 0.008523 1 Cs f -1 - - Vector 144 Occ=0.000000D+00 E= 7.507299D-01 - MO Center= -9.4D-13, -5.9D-12, -1.2D-13, r^2= 1.3D-01 + 408 -0.189039 1.162979 1 Cs f 0 415 0.109388 -0.672964 1 Cs f 0 + 189 -0.191230 -0.031052 1 Cs f -1 191 -0.031084 0.191207 1 Cs f 1 + 394 -0.030833 0.189686 1 Cs f 0 196 0.109918 0.017848 1 Cs f -1 + 198 0.017867 -0.109905 1 Cs f 1 175 -0.031089 -0.005048 1 Cs f -1 + 177 -0.005054 0.031086 1 Cs f 1 + + Vector 144 Occ=0.000000D+00 E= 7.507301D-01 + MO Center= 1.3D-10, 2.3D-08, 3.0D-08, r^2= 9.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 0.812068 0.205882 1 Cs f 1 407 0.205879 -0.812062 1 Cs f -1 - 416 -0.469810 -0.119110 1 Cs f 1 414 -0.119108 0.469806 1 Cs f -1 - 190 -0.236512 -0.059962 1 Cs f 0 197 0.135917 0.034459 1 Cs f 0 - 395 0.132447 0.033579 1 Cs f 1 393 0.033579 -0.132446 1 Cs f -1 - 176 -0.038450 -0.009748 1 Cs f 0 - + 409 -0.693243 0.470570 1 Cs f 1 407 0.469965 0.693383 1 Cs f -1 + 416 0.401065 -0.272242 1 Cs f 1 414 -0.271891 -0.401147 1 Cs f -1 + 190 0.201927 -0.136963 1 Cs f 0 197 -0.116042 0.078709 1 Cs f 0 + 395 -0.113067 0.076749 1 Cs f 1 393 0.076650 0.113090 1 Cs f -1 + 176 0.032828 -0.022266 1 Cs f 0 + Vector 145 Occ=0.000000D+00 E= 7.508532D-01 - MO Center= 6.0D-13, -8.3D-13, -1.1D-12, r^2= 4.9D-02 + MO Center= 3.4D-09, -2.7D-09, 6.7D-09, r^2= 4.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 -0.741522 0.401579 1 Cs f 2 406 -0.401579 -0.741518 1 Cs f -2 - 417 0.428916 -0.232284 1 Cs f 2 413 0.232284 0.428914 1 Cs f -2 - 189 -0.068062 -0.125678 1 Cs f -1 191 0.125678 -0.068062 1 Cs f 1 - 396 -0.120937 0.065495 1 Cs f 2 392 -0.065495 -0.120937 1 Cs f -2 - 196 0.039106 0.072210 1 Cs f -1 198 -0.072209 0.039106 1 Cs f 1 - - Vector 146 Occ=0.000000D+00 E= 7.509667D-01 - MO Center= -1.0D-12, 1.4D-12, -1.0D-12, r^2= 2.5D-02 + 410 -0.239697 0.808528 1 Cs f 2 406 -0.808476 -0.239639 1 Cs f -2 + 417 0.138647 -0.467674 1 Cs f 2 413 0.467644 0.138613 1 Cs f -2 + 189 -0.137053 -0.040620 1 Cs f -1 191 0.040615 -0.137019 1 Cs f 1 + 396 -0.039093 0.131866 1 Cs f 2 392 -0.131857 -0.039083 1 Cs f -2 + 196 0.078745 0.023339 1 Cs f -1 198 -0.023335 0.078726 1 Cs f 1 + + Vector 146 Occ=0.000000D+00 E= 7.509666D-01 + MO Center= -2.6D-09, -6.4D-09, 1.1D-08, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 0.054426 -0.847443 1 Cs f -3 411 0.847443 0.054426 1 Cs f 3 - 412 -0.031476 0.490099 1 Cs f -3 418 -0.490098 -0.031476 1 Cs f 3 - 391 0.008876 -0.138208 1 Cs f -3 397 0.138208 0.008876 1 Cs f 3 - 188 0.006525 -0.101602 1 Cs f -2 192 -0.101602 -0.006525 1 Cs f 2 - 195 -0.003748 0.058366 1 Cs f -2 199 0.058366 0.003749 1 Cs f 2 - - Vector 147 Occ=0.000000D+00 E= 1.193871D+00 - MO Center= 5.2D-11, 1.7D-11, 5.6D-20, r^2= 1.4D+00 + 405 -0.614872 0.585719 1 Cs f -3 411 -0.585707 -0.614864 1 Cs f 3 + 412 0.355597 -0.338737 1 Cs f -3 418 0.338730 0.355592 1 Cs f 3 + 391 -0.100279 0.095524 1 Cs f -3 397 -0.095522 -0.100277 1 Cs f 3 + 188 -0.073719 0.070223 1 Cs f -2 192 0.070222 0.073715 1 Cs f 2 + 195 0.042349 -0.040340 1 Cs f -2 199 -0.040340 -0.042347 1 Cs f 2 + + Vector 147 Occ=0.000000D+00 E= 1.193870D+00 + MO Center= -1.6D-09, -4.5D-09, -5.8D-14, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 218 -0.702497 -0.063699 1 Cs g 4 210 0.063699 -0.702497 1 Cs g -4 - + 218 -0.176416 0.682962 1 Cs g 4 210 -0.682961 -0.176416 1 Cs g -4 + Vector 148 Occ=0.000000D+00 E= 1.193932D+00 - MO Center= 3.9D-11, 1.3D-11, 1.6D-11, r^2= 1.4D+00 + MO Center= -1.7D-09, 1.9D-08, -2.0D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 211 0.000000 0.704119 1 Cs g -3 217 -0.704116 0.000001 1 Cs g 3 - 428 -0.000000 -0.042161 1 Cs g -4 436 -0.042155 -0.000000 1 Cs g 4 - + 217 -0.696842 -0.100958 1 Cs g 3 211 -0.100958 0.696841 1 Cs g -3 + 428 0.006047 -0.041737 1 Cs g -4 436 -0.041737 -0.006046 1 Cs g 4 + Vector 149 Occ=0.000000D+00 E= 1.193996D+00 - MO Center= 2.8D-11, 1.1D-11, 2.6D-11, r^2= 1.4D+00 + MO Center= -2.4D-08, 7.8D-09, -2.6D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 212 -0.575149 -0.404221 1 Cs g -2 216 -0.404221 0.575149 1 Cs g 2 - 435 -0.033368 0.047478 1 Cs g 3 429 0.047478 0.033368 1 Cs g -3 - + 212 -0.644377 -0.281016 1 Cs g -2 216 -0.281016 0.644376 1 Cs g 2 + 435 -0.023198 0.053192 1 Cs g 3 429 0.053192 0.023198 1 Cs g -3 + Vector 150 Occ=0.000000D+00 E= 1.194062D+00 - MO Center= 3.7D-11, 1.0D-12, 3.1D-11, r^2= 1.4D+00 + MO Center= 2.3D-09, -3.0D-09, 1.6D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 213 0.050644 -0.700202 1 Cs g -1 215 0.700200 0.050643 1 Cs g 1 - 434 0.068472 0.004952 1 Cs g 2 430 -0.004951 0.068455 1 Cs g -2 - + 215 -0.381048 -0.589618 1 Cs g 1 213 -0.589618 0.381048 1 Cs g -1 + 434 -0.037254 -0.057645 1 Cs g 2 430 0.057645 -0.037253 1 Cs g -2 + Vector 151 Occ=0.000000D+00 E= 1.194131D+00 - MO Center= 1.7D-11, 1.9D-11, 3.0D-11, r^2= 1.3D+00 + MO Center= 3.9D-09, 3.8D-08, -2.0D-09, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 214 -0.680651 -0.721365 1 Cs g 0 431 -0.055064 0.051956 1 Cs g -1 - 433 -0.051955 -0.055063 1 Cs g 1 - + 214 0.974875 -0.182403 1 Cs g 0 433 0.074416 -0.013925 1 Cs g 1 + 431 -0.013923 -0.074415 1 Cs g -1 + Vector 152 Occ=0.000000D+00 E= 1.194204D+00 - MO Center= 1.5D-11, 1.8D-12, 2.8D-11, r^2= 1.4D+00 + MO Center= 1.1D-09, -4.1D-10, 1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 215 0.700865 0.004783 1 Cs g 1 213 -0.004784 0.700864 1 Cs g -1 - 432 -0.112456 -0.000767 1 Cs g 0 - + 213 -0.642988 -0.278926 1 Cs g -1 215 -0.278926 0.642988 1 Cs g 1 + 432 0.044756 -0.103173 1 Cs g 0 + Vector 153 Occ=0.000000D+00 E= 1.194280D+00 - MO Center= 8.9D-12, 1.8D-11, 2.4D-11, r^2= 1.4D+00 + MO Center= -1.8D-08, -1.0D-08, -6.4D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 216 0.667002 -0.215243 1 Cs g 2 212 -0.215243 -0.667001 1 Cs g -2 - 431 -0.024447 -0.075758 1 Cs g -1 433 -0.075757 0.024447 1 Cs g 1 - + 216 0.224393 -0.663979 1 Cs g 2 212 -0.663979 -0.224393 1 Cs g -2 + 433 -0.025486 0.075416 1 Cs g 1 431 -0.075415 -0.025487 1 Cs g -1 + Vector 154 Occ=0.000000D+00 E= 1.194361D+00 - MO Center= 1.0D-11, 2.5D-11, 1.3D-11, r^2= 1.4D+00 + MO Center= -6.6D-09, 2.1D-08, -2.9D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 217 0.608000 0.349778 1 Cs g 3 211 -0.349776 0.607997 1 Cs g -3 - 434 -0.064583 -0.037154 1 Cs g 2 430 -0.037147 0.064570 1 Cs g -2 - + 211 -0.013562 -0.701302 1 Cs g -3 217 -0.701301 0.013562 1 Cs g 3 + 434 0.074477 -0.001440 1 Cs g 2 430 -0.001440 -0.074477 1 Cs g -2 + Vector 155 Occ=0.000000D+00 E= 1.194447D+00 - MO Center= 1.4D-11, 3.2D-11, 1.0D-18, r^2= 1.4D+00 + MO Center= 2.2D-09, -9.9D-10, -1.4D-14, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 210 -0.572114 0.408194 1 Cs g -4 218 -0.408194 -0.572114 1 Cs g 4 - 435 0.034942 0.048975 1 Cs g 3 429 -0.048974 0.034942 1 Cs g -3 - - Vector 156 Occ=0.000000D+00 E= 1.196821D+00 - MO Center= 2.6D-18, 2.7D-16, -2.9D-15, r^2= 1.2D-08 + 210 -0.697949 0.082489 1 Cs g -4 218 -0.082489 -0.697949 1 Cs g 4 + 435 0.007068 0.059753 1 Cs g 3 429 -0.059739 0.007055 1 Cs g -3 + + Vector 156 Occ=0.000000D+00 E= 1.196820D+00 + MO Center= -1.2D-13, 2.7D-14, -4.8D-14, r^2= 6.1D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 428 0.000000 0.706256 1 Cs g -4 436 -0.704476 0.000000 1 Cs g 4 - + 436 -0.070153 -0.701872 1 Cs g 4 428 -0.701866 0.070156 1 Cs g -4 + Vector 157 Occ=0.000000D+00 E= 1.196912D+00 - MO Center= 5.6D-13, -2.3D-13, 5.6D-17, r^2= 1.0D-02 + MO Center= 1.1D-09, -2.7D-10, 7.7D-14, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 435 0.019531 -0.702533 1 Cs g 3 429 0.702517 0.019531 1 Cs g -3 - 210 -0.060138 -0.001672 1 Cs g -4 218 0.001672 -0.060138 1 Cs g 4 - + 429 -0.476843 -0.516279 1 Cs g -3 435 -0.516379 0.476732 1 Cs g 3 + 210 0.040815 0.044200 1 Cs g -4 218 -0.044199 0.040814 1 Cs g 4 + Vector 158 Occ=0.000000D+00 E= 1.196997D+00 - MO Center= 6.8D-13, -4.2D-13, 4.0D-13, r^2= 1.6D-02 + MO Center= -2.6D-09, -9.7D-10, 2.0D-10, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 434 -0.692723 0.114983 1 Cs g 2 430 0.114716 0.691185 1 Cs g -2 - 211 -0.012199 -0.073495 1 Cs g -3 217 -0.073494 0.012199 1 Cs g 3 - + 434 -0.147174 0.685810 1 Cs g 2 430 0.685806 0.147177 1 Cs g -2 + 211 -0.072832 -0.015630 1 Cs g -3 217 -0.015629 0.072832 1 Cs g 3 + Vector 159 Occ=0.000000D+00 E= 1.197077D+00 - MO Center= 6.9D-13, -4.5D-13, 9.0D-13, r^2= 1.8D-02 + MO Center= 1.6D-10, -1.7D-10, -1.7D-10, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 431 -0.699280 -0.048419 1 Cs g -1 433 -0.048389 0.699092 1 Cs g 1 - 212 0.079415 0.005498 1 Cs g -2 216 -0.005498 0.079413 1 Cs g 2 - + 433 -0.558277 0.423720 1 Cs g 1 431 -0.423708 -0.558273 1 Cs g -1 + 216 -0.063430 0.048103 1 Cs g 2 212 0.048150 0.063389 1 Cs g -2 + Vector 160 Occ=0.000000D+00 E= 1.197152D+00 - MO Center= 1.2D-12, 7.2D-15, 3.7D-12, r^2= 1.8D-02 + MO Center= 1.2D-09, -3.7D-10, 1.8D-09, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 432 -0.991152 0.007294 1 Cs g 0 213 -0.000590 -0.079526 1 Cs g -1 - 215 -0.079510 0.000581 1 Cs g 1 - + 432 0.970542 0.201204 1 Cs g 0 213 -0.016143 0.077867 1 Cs g -1 + 215 0.077866 0.016142 1 Cs g 1 + Vector 161 Occ=0.000000D+00 E= 1.197223D+00 - MO Center= 8.4D-14, 4.6D-14, 2.5D-14, r^2= 4.0D-04 + MO Center= -7.4D-11, 1.1D-11, 7.4D-11, r^2= 1.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 433 -0.077364 0.697106 1 Cs g 1 431 0.696916 0.077360 1 Cs g -1 - 214 0.011811 -0.106410 1 Cs g 0 - + 431 -0.688769 -0.131949 1 Cs g -1 433 0.131941 -0.688761 1 Cs g 1 + 214 -0.020144 0.105152 1 Cs g 0 + Vector 162 Occ=0.000000D+00 E= 1.197291D+00 - MO Center= 6.0D-13, -2.5D-13, 1.4D-12, r^2= 1.4D-02 + MO Center= -7.1D-10, 9.8D-10, 2.0D-09, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 430 0.096750 -0.696107 1 Cs g -2 434 -0.694561 -0.096524 1 Cs g 2 - 215 0.067996 0.009455 1 Cs g 1 213 0.009443 -0.067980 1 Cs g -1 - + 430 0.596303 -0.370395 1 Cs g -2 434 -0.370396 -0.596299 1 Cs g 2 + 213 0.058299 -0.036213 1 Cs g -1 215 0.036212 0.058298 1 Cs g 1 + Vector 163 Occ=0.000000D+00 E= 1.197356D+00 - MO Center= 3.1D-13, -1.5D-15, 1.1D-12, r^2= 9.7D-03 + MO Center= 3.5D-09, 2.6D-09, 1.5D-09, r^2= 9.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 429 -0.702517 -0.025553 1 Cs g -3 435 0.025551 -0.702502 1 Cs g 3 - 216 -0.002109 0.057993 1 Cs g 2 212 -0.057991 -0.002109 1 Cs g -2 - + 435 -0.470420 -0.522194 1 Cs g 3 429 -0.522094 0.470530 1 Cs g -3 + 212 -0.043077 0.038872 1 Cs g -2 216 0.038804 0.043128 1 Cs g 2 + Vector 164 Occ=0.000000D+00 E= 1.197419D+00 - MO Center= 1.4D-13, 1.6D-14, 6.3D-13, r^2= 5.1D-03 + MO Center= -3.2D-10, -9.8D-11, -1.9D-10, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 436 -0.704995 -0.000000 1 Cs g 4 428 -0.000000 -0.703212 1 Cs g -4 - 211 -0.000000 -0.042160 1 Cs g -3 217 0.042154 0.000001 1 Cs g 3 - + 428 -0.623120 -0.327652 1 Cs g -4 436 -0.327653 0.623119 1 Cs g 4 + 217 0.019625 -0.037322 1 Cs g 3 211 -0.037322 -0.019625 1 Cs g -3 + Vector 165 Occ=0.000000D+00 E= 1.501921D+00 - MO Center= -6.8D-09, 2.3D-10, -5.8D-10, r^2= 2.4D+00 + MO Center= 7.9D-08, 1.5D-08, -2.8D-07, r^2= 4.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 26 -5.417058 5.267700 1 Cs s 25 4.909192 -4.773837 1 Cs s - 27 4.054197 -3.942416 1 Cs s 28 -2.446461 2.379008 1 Cs s - 24 -2.442098 2.374765 1 Cs s 29 1.325123 -1.288587 1 Cs s - 30 -0.607080 0.590342 1 Cs s 21 0.515005 -0.500805 1 Cs s - 23 0.433903 -0.421939 1 Cs s 22 -0.310002 0.301455 1 Cs s - + 26 7.556003 0.000000 1 Cs s 25 -6.847604 -0.000000 1 Cs s + 27 -5.655011 -0.000000 1 Cs s 28 3.412455 0.000000 1 Cs s + 24 3.406369 -0.000000 1 Cs s 29 -1.848352 -0.000000 1 Cs s + 30 0.846787 0.000000 1 Cs s 21 -0.718356 0.000000 1 Cs s + 23 -0.605231 0.000000 1 Cs s 22 0.432408 -0.000000 1 Cs s + Vector 166 Occ=0.000000D+00 E= 1.506427D+00 - MO Center= -7.5D-17, -1.6D-14, 2.3D-15, r^2= 4.7D-11 + MO Center= -1.0D-14, 1.4D-14, -2.5D-15, r^2= 4.7D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 244 0.034756 7.548958 1 Cs s 243 -0.031532 -6.848637 1 Cs s - 245 -0.025985 -5.643807 1 Cs s 242 0.015694 3.408685 1 Cs s - 246 0.015660 3.401267 1 Cs s 247 -0.008477 -1.841114 1 Cs s - 248 0.003883 0.843356 1 Cs s 239 -0.003311 -0.719141 1 Cs s - 241 -0.002782 -0.604287 1 Cs s 240 0.001988 0.431846 1 Cs s - + 244 3.871255 -6.480845 1 Cs s 243 -3.512117 5.879614 1 Cs s + 245 -2.894256 4.845257 1 Cs s 242 1.748041 -2.926385 1 Cs s + 246 1.744237 -2.920017 1 Cs s 247 -0.944160 1.580612 1 Cs s + 248 0.432490 -0.724029 1 Cs s 239 -0.368790 0.617389 1 Cs s + 241 -0.309890 0.518785 1 Cs s 240 0.221459 -0.370743 1 Cs s + Vector 167 Occ=0.000000D+00 E= 1.570777D+00 - MO Center= -3.7D-09, -2.3D-09, -1.0D-09, r^2= 1.1D+00 + MO Center= -1.3D-06, 2.6D-06, 1.0D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 153 -1.159307 -0.295101 1 Cs d -2 157 0.295101 -1.159307 1 Cs d 2 - 158 0.986670 0.251156 1 Cs d -2 162 -0.251156 0.986670 1 Cs d 2 - 372 0.523097 0.133154 1 Cs d -1 374 0.133154 -0.523097 1 Cs d 1 - 163 -0.515498 -0.131220 1 Cs d -2 167 0.131220 -0.515498 1 Cs d 2 - 377 -0.446458 -0.113646 1 Cs d -1 379 -0.113646 0.446458 1 Cs d 1 - - Vector 168 Occ=0.000000D+00 E= 1.571228D+00 - MO Center= -1.5D-09, -1.7D-09, -1.7D-09, r^2= 8.7D-01 + 153 -1.055247 0.563499 1 Cs d -2 157 -0.563498 -1.055247 1 Cs d 2 + 158 0.898106 -0.479586 1 Cs d -2 162 0.479586 0.898106 1 Cs d 2 + 372 0.476144 -0.254259 1 Cs d -1 374 -0.254259 -0.476144 1 Cs d 1 + 167 -0.250565 -0.469226 1 Cs d 2 163 -0.469226 0.250565 1 Cs d -2 + 377 -0.406384 0.217008 1 Cs d -1 379 0.217007 0.406384 1 Cs d 1 + + Vector 168 Occ=0.000000D+00 E= 1.571227D+00 + MO Center= 1.9D-07, -3.5D-06, 4.0D-08, r^2= 8.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 0.920741 -0.600970 1 Cs d 0 154 0.577894 0.885386 1 Cs d -1 - 156 0.885386 -0.577894 1 Cs d 1 378 -0.785614 0.512772 1 Cs d 0 - 159 -0.491696 -0.753323 1 Cs d -1 161 -0.753323 0.491696 1 Cs d 1 - 383 0.409886 -0.267534 1 Cs d 0 164 0.256873 0.393553 1 Cs d -1 - 166 0.393553 -0.256873 1 Cs d 1 368 -0.302793 0.197634 1 Cs d 0 - + 373 -0.143282 -1.090138 1 Cs d 0 156 -0.137781 -1.048278 1 Cs d 1 + 154 1.048278 -0.137779 1 Cs d -1 378 0.122254 0.930151 1 Cs d 0 + 161 0.117230 0.891918 1 Cs d 1 159 -0.891918 0.117228 1 Cs d -1 + 383 -0.063785 -0.485297 1 Cs d 0 166 -0.061244 -0.465959 1 Cs d 1 + 164 0.465959 -0.061243 1 Cs d -1 368 0.047119 0.358500 1 Cs d 0 + Vector 169 Occ=0.000000D+00 E= 1.571696D+00 - MO Center= -7.4D-10, 1.2D-09, -7.3D-10, r^2= 4.0D-01 + MO Center= 3.6D-08, 1.3D-08, -1.9D-07, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 0.714544 -1.023255 1 Cs d 0 160 -0.607782 0.870368 1 Cs d 0 - 374 -0.556088 0.796339 1 Cs d 1 372 0.796339 0.556088 1 Cs d -1 - 379 0.474334 -0.679265 1 Cs d 1 377 -0.679265 -0.474334 1 Cs d -1 - 165 0.317495 -0.454665 1 Cs d 0 384 -0.247460 0.354372 1 Cs d 1 - 382 0.354372 0.247460 1 Cs d -1 150 -0.235990 0.337946 1 Cs d 0 - + 155 -1.248048 0.000164 1 Cs d 0 160 1.061573 -0.000140 1 Cs d 0 + 374 0.971283 -0.000128 1 Cs d 1 372 -0.000128 -0.971283 1 Cs d -1 + 379 -0.828489 0.000109 1 Cs d 1 377 0.000109 0.828489 1 Cs d -1 + 165 -0.554548 0.000073 1 Cs d 0 384 0.432222 -0.000057 1 Cs d 1 + 382 -0.000057 -0.432222 1 Cs d -1 150 0.412188 -0.000054 1 Cs d 0 + Vector 170 Occ=0.000000D+00 E= 1.572185D+00 - MO Center= 4.8D-10, 1.7D-10, -5.5D-10, r^2= 3.2D-01 + MO Center= -5.3D-06, 9.7D-07, -4.0D-06, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 375 0.822778 0.797807 1 Cs d 2 371 -0.797807 0.822778 1 Cs d -2 - 380 -0.701596 -0.680304 1 Cs d 2 376 0.680304 -0.701596 1 Cs d -2 - 156 -0.458889 -0.444962 1 Cs d 1 154 -0.444962 0.458889 1 Cs d -1 - 161 0.390203 0.378361 1 Cs d 1 159 0.378361 -0.390203 1 Cs d -1 - 385 0.365993 0.354885 1 Cs d 2 381 -0.354885 0.365993 1 Cs d -2 - + 375 -1.145707 -0.028582 1 Cs d 2 371 0.028582 -1.145706 1 Cs d -2 + 380 0.976963 0.024372 1 Cs d 2 376 -0.024372 0.976963 1 Cs d -2 + 154 0.015943 -0.638996 1 Cs d -1 156 0.638995 0.015940 1 Cs d 1 + 159 -0.013556 0.543352 1 Cs d -1 161 -0.543352 -0.013554 1 Cs d 1 + 385 -0.509640 -0.012714 1 Cs d 2 381 0.012714 -0.509640 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.583337D+00 - MO Center= 5.9D-09, 3.1D-09, 2.0D-12, r^2= 9.9D-01 + MO Center= -7.7D-07, -3.7D-06, -1.3D-09, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 193 -0.825517 0.005923 1 Cs f 3 187 0.005923 0.825517 1 Cs f -3 - 186 0.722390 -0.005183 1 Cs f 3 180 -0.005183 -0.722390 1 Cs f -3 - 200 0.321320 -0.002306 1 Cs f 3 194 -0.002306 -0.321320 1 Cs f -3 - 179 0.230407 -0.001653 1 Cs f 3 173 -0.001653 -0.230407 1 Cs f -3 - + 187 0.718246 -0.407142 1 Cs f -3 193 0.407047 0.718122 1 Cs f 3 + 180 -0.628520 0.356280 1 Cs f -3 186 -0.356197 -0.628411 1 Cs f 3 + 194 -0.279566 0.158474 1 Cs f -3 200 -0.158437 -0.279518 1 Cs f 3 + 173 -0.200467 0.113636 1 Cs f -3 179 -0.113609 -0.200432 1 Cs f 3 + Vector 172 Occ=0.000000D+00 E= 1.583395D+00 - MO Center= 2.3D-09, 1.8D-09, -8.8D-10, r^2= 9.8D-01 + MO Center= -4.7D-07, 2.6D-07, -4.2D-07, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 192 -0.735542 0.367526 1 Cs f 2 188 -0.367526 -0.735542 1 Cs f -2 - 185 0.643692 -0.321632 1 Cs f 2 181 0.321632 0.643692 1 Cs f -2 - 199 0.286291 -0.143050 1 Cs f 2 195 0.143050 0.286291 1 Cs f -2 - 178 0.205221 -0.102542 1 Cs f 2 174 0.102542 0.205221 1 Cs f -2 - 411 -0.066323 0.033139 1 Cs f 3 405 0.033139 0.066323 1 Cs f -3 - + 188 -0.211323 -0.794660 1 Cs f -2 192 -0.794612 0.211292 1 Cs f 2 + 181 0.184934 0.695429 1 Cs f -2 185 0.695387 -0.184907 1 Cs f 2 + 195 0.082252 0.309301 1 Cs f -2 199 0.309283 -0.082240 1 Cs f 2 + 174 0.058960 0.221715 1 Cs f -2 178 0.221702 -0.058952 1 Cs f 2 + 411 -0.071647 0.019048 1 Cs f 3 405 0.019056 0.071645 1 Cs f -3 + Vector 173 Occ=0.000000D+00 E= 1.583456D+00 - MO Center= 3.7D-10, -4.9D-10, 1.4D-09, r^2= 9.8D-01 + MO Center= -1.1D-07, -2.2D-07, 8.6D-07, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 191 0.807625 0.137675 1 Cs f 1 189 0.137675 -0.807625 1 Cs f -1 - 184 -0.706819 -0.120491 1 Cs f 1 182 -0.120491 0.706819 1 Cs f -1 - 198 -0.314339 -0.053585 1 Cs f 1 196 -0.053585 0.314339 1 Cs f -1 - 177 -0.225247 -0.038398 1 Cs f 1 175 -0.038398 0.225247 1 Cs f -1 - 410 0.100840 0.017190 1 Cs f 2 406 -0.017190 0.100840 1 Cs f -2 - + 191 -0.772639 -0.272488 1 Cs f 1 189 -0.272491 0.772628 1 Cs f -1 + 184 0.676199 0.238477 1 Cs f 1 182 0.238479 -0.676190 1 Cs f -1 + 198 0.300722 0.106056 1 Cs f 1 196 0.106057 -0.300718 1 Cs f -1 + 177 0.215489 0.075997 1 Cs f 1 175 0.075998 -0.215486 1 Cs f -1 + 406 0.034030 -0.096474 1 Cs f -2 410 -0.096465 -0.034015 1 Cs f 2 + Vector 174 Occ=0.000000D+00 E= 1.583521D+00 - MO Center= -1.1D-09, -8.7D-10, 7.2D-10, r^2= 1.8D+00 + MO Center= 5.8D-06, 4.6D-06, -1.4D-07, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 190 -1.119960 0.282933 1 Cs f 0 183 0.980234 -0.247635 1 Cs f 0 - 197 0.435892 -0.110119 1 Cs f 0 176 0.312232 -0.078878 1 Cs f 0 - 407 0.029578 0.117081 1 Cs f -1 409 -0.117081 0.029578 1 Cs f 1 - 400 -0.025787 -0.102076 1 Cs f -1 402 0.102076 -0.025787 1 Cs f 1 - 414 -0.011514 -0.045577 1 Cs f -1 416 0.045577 -0.011514 1 Cs f 1 - + 190 -1.144566 -0.155992 1 Cs f 0 183 1.001770 0.136530 1 Cs f 0 + 197 0.445469 0.060712 1 Cs f 0 176 0.319091 0.043489 1 Cs f 0 + 409 -0.119678 -0.016303 1 Cs f 1 407 -0.016315 0.119615 1 Cs f -1 + 402 0.104339 0.014214 1 Cs f 1 400 0.014224 -0.104285 1 Cs f -1 + 416 0.046588 0.006346 1 Cs f 1 414 0.006351 -0.046564 1 Cs f -1 + Vector 175 Occ=0.000000D+00 E= 1.583592D+00 - MO Center= -2.4D-10, 2.5D-10, 1.1D-09, r^2= 9.7D-01 + MO Center= -3.4D-07, -4.2D-07, 2.9D-06, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 189 -0.571413 -0.581407 1 Cs f -1 191 -0.581407 0.571413 1 Cs f 1 - 182 0.500160 0.508908 1 Cs f -1 184 0.508908 -0.500160 1 Cs f 1 - 196 0.222389 0.226279 1 Cs f -1 198 0.226279 -0.222389 1 Cs f 1 - 175 0.159234 0.162019 1 Cs f -1 177 0.162019 -0.159234 1 Cs f 1 - 408 0.132695 -0.130414 1 Cs f 0 401 -0.115696 0.113708 1 Cs f 0 - + 189 -0.112583 -0.807391 1 Cs f -1 191 -0.807381 0.112588 1 Cs f 1 + 182 0.098545 0.706712 1 Cs f -1 184 0.706704 -0.098549 1 Cs f 1 + 196 0.043816 0.314229 1 Cs f -1 198 0.314225 -0.043818 1 Cs f 1 + 175 0.031373 0.224993 1 Cs f -1 177 0.224991 -0.031375 1 Cs f 1 + 408 0.184270 -0.025695 1 Cs f 0 401 -0.160665 0.022403 1 Cs f 0 + Vector 176 Occ=0.000000D+00 E= 1.583670D+00 - MO Center= 5.4D-10, 3.3D-10, 1.1D-09, r^2= 9.7D-01 + MO Center= 6.8D-07, -2.1D-06, 3.6D-07, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 188 0.777401 -0.244875 1 Cs f -2 192 0.244875 0.777401 1 Cs f 2 - 181 -0.680517 0.214357 1 Cs f -2 185 -0.214357 -0.680517 1 Cs f 2 - 195 -0.302547 0.095300 1 Cs f -2 199 -0.095300 -0.302547 1 Cs f 2 - 174 -0.216534 0.068206 1 Cs f -2 178 -0.068206 -0.216534 1 Cs f 2 - 407 0.126664 -0.039898 1 Cs f -1 409 -0.039898 -0.126664 1 Cs f 1 - + 192 -0.688411 0.436404 1 Cs f 2 188 0.436390 0.688358 1 Cs f -2 + 185 0.602617 -0.382017 1 Cs f 2 181 -0.382005 -0.602571 1 Cs f -2 + 199 0.267914 -0.169839 1 Cs f 2 195 -0.169833 -0.267894 1 Cs f -2 + 178 0.191747 -0.121554 1 Cs f 2 174 -0.121550 -0.191732 1 Cs f -2 + 407 0.071094 0.112188 1 Cs f -1 409 0.112133 -0.071103 1 Cs f 1 + Vector 177 Occ=0.000000D+00 E= 1.583758D+00 - MO Center= 2.8D-09, 1.7D-09, -9.3D-13, r^2= 9.7D-01 + MO Center= 4.8D-06, 8.7D-07, 1.1D-09, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 187 0.014648 -0.817512 1 Cs f -3 193 -0.817512 -0.014648 1 Cs f 3 - 180 -0.012824 0.715693 1 Cs f -3 186 0.715693 0.012824 1 Cs f 3 - 194 -0.005701 0.318145 1 Cs f -3 200 0.318145 0.005701 1 Cs f 3 - 173 -0.004078 0.227586 1 Cs f -3 179 0.227586 0.004078 1 Cs f 3 - 410 0.116228 0.002083 1 Cs f 2 406 0.002083 -0.116228 1 Cs f -2 - + 193 0.505570 0.642701 1 Cs f 3 187 -0.642565 0.505493 1 Cs f -3 + 186 -0.442603 -0.562654 1 Cs f 3 180 0.562535 -0.442536 1 Cs f -3 + 200 -0.196749 -0.250115 1 Cs f 3 194 0.250062 -0.196719 1 Cs f -3 + 179 -0.140745 -0.178921 1 Cs f 3 173 0.178883 -0.140724 1 Cs f -3 + 410 -0.071882 -0.091372 1 Cs f 2 406 -0.091364 0.071859 1 Cs f -2 + Vector 178 Occ=0.000000D+00 E= 1.585009D+00 - MO Center= 2.5D-16, -1.8D-17, 5.2D-17, r^2= 4.5D-14 + MO Center= 8.9D-11, -8.7D-11, 4.0D-11, r^2= 6.9D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 411 0.824231 0.069818 1 Cs f 3 405 -0.069818 0.824231 1 Cs f -3 - 404 -0.719676 -0.060961 1 Cs f 3 398 0.060961 -0.719676 1 Cs f -3 - 418 -0.320654 -0.027161 1 Cs f 3 412 0.027161 -0.320654 1 Cs f -3 - 397 -0.229389 -0.019431 1 Cs f 3 391 0.019431 -0.229389 1 Cs f -3 - + 405 0.797681 -0.218945 1 Cs f -3 411 -0.218930 -0.797685 1 Cs f 3 + 398 -0.696494 0.191171 1 Cs f -3 404 0.191159 0.696497 1 Cs f 3 + 412 -0.310325 0.085177 1 Cs f -3 418 0.085171 0.310327 1 Cs f 3 + 391 -0.222000 0.060934 1 Cs f -3 397 0.060930 0.222001 1 Cs f 3 + Vector 179 Occ=0.000000D+00 E= 1.585116D+00 - MO Center= 1.5D-10, 3.1D-11, 2.7D-12, r^2= 2.0D-02 + MO Center= 8.4D-09, 5.6D-08, 5.0D-12, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 410 -0.818542 0.028067 1 Cs f 2 406 0.028068 0.818542 1 Cs f -2 - 403 0.714788 -0.024509 1 Cs f 2 399 -0.024510 -0.714788 1 Cs f -2 - 417 0.318427 -0.010919 1 Cs f 2 413 -0.010919 -0.318427 1 Cs f -2 - 396 0.227671 -0.007807 1 Cs f 2 392 -0.007807 -0.227671 1 Cs f -2 - 187 -0.003986 -0.116241 1 Cs f -3 193 -0.116241 0.003986 1 Cs f 3 - + 410 0.375772 -0.727733 1 Cs f 2 406 -0.727735 -0.375767 1 Cs f -2 + 403 -0.328141 0.635489 1 Cs f 2 399 0.635490 0.328137 1 Cs f -2 + 417 -0.146182 0.283101 1 Cs f 2 413 0.283101 0.146180 1 Cs f -2 + 396 -0.104518 0.202413 1 Cs f 2 392 0.202414 0.104517 1 Cs f -2 + 193 0.053356 -0.103355 1 Cs f 3 187 0.103342 0.053364 1 Cs f -3 + Vector 180 Occ=0.000000D+00 E= 1.585208D+00 - MO Center= 1.2D-10, 1.1D-10, 1.6D-10, r^2= 2.6D-02 + MO Center= 8.8D-09, 2.5D-08, 4.7D-08, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 407 0.689171 -0.437954 1 Cs f -1 409 -0.437953 -0.689169 1 Cs f 1 - 400 -0.601873 0.382477 1 Cs f -1 402 0.382477 0.601871 1 Cs f 1 - 414 -0.268089 0.170365 1 Cs f -1 416 0.170365 0.268088 1 Cs f 1 - 393 -0.191589 0.121751 1 Cs f -1 395 0.121751 0.191589 1 Cs f 1 - 192 -0.071276 -0.112160 1 Cs f 2 188 -0.112160 0.071276 1 Cs f -2 - - Vector 181 Occ=0.000000D+00 E= 1.585292D+00 - MO Center= -1.3D-10, 1.9D-10, 2.4D-10, r^2= 2.5D-02 + 409 0.252667 0.776480 1 Cs f 1 407 -0.776505 0.252580 1 Cs f -1 + 402 -0.220661 -0.678122 1 Cs f 1 400 0.678144 -0.220585 1 Cs f -1 + 416 -0.098288 -0.302052 1 Cs f 1 414 0.302062 -0.098254 1 Cs f -1 + 395 -0.070241 -0.215861 1 Cs f 1 393 0.215868 -0.070217 1 Cs f -1 + 192 0.041119 0.126368 1 Cs f 2 188 0.126369 -0.041115 1 Cs f -2 + + Vector 181 Occ=0.000000D+00 E= 1.585291D+00 + MO Center= -4.4D-08, -1.3D-08, 3.4D-07, r^2= 2.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 408 0.831606 -0.801727 1 Cs f 0 401 -0.726328 0.700232 1 Cs f 0 - 415 -0.323486 0.311863 1 Cs f 0 394 -0.231081 0.222778 1 Cs f 0 - 191 0.094791 -0.091386 1 Cs f 1 189 0.091386 0.094791 1 Cs f -1 - 184 -0.083119 0.080133 1 Cs f 1 182 -0.080133 -0.083119 1 Cs f -1 - 198 -0.036865 0.035541 1 Cs f 1 196 -0.035541 -0.036865 1 Cs f -1 - + 408 1.048565 0.484609 1 Cs f 0 401 -0.915821 -0.423259 1 Cs f 0 + 415 -0.407880 -0.188507 1 Cs f 0 394 -0.291368 -0.134660 1 Cs f 0 + 191 0.119522 0.055238 1 Cs f 1 189 -0.055238 0.119522 1 Cs f -1 + 184 -0.104805 -0.048437 1 Cs f 1 182 0.048436 -0.104805 1 Cs f -1 + 198 -0.046483 -0.021483 1 Cs f 1 196 0.021483 -0.046483 1 Cs f -1 + Vector 182 Occ=0.000000D+00 E= 1.585368D+00 - MO Center= 1.8D-10, 7.4D-10, 3.3D-10, r^2= 4.2D-02 + MO Center= -2.5D-07, -1.9D-07, 9.4D-08, r^2= 3.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 409 -0.816594 -0.056114 1 Cs f 1 407 -0.056115 0.816592 1 Cs f -1 - 402 0.713273 0.049014 1 Cs f 1 400 0.049015 -0.713271 1 Cs f -1 - 416 0.317636 0.021827 1 Cs f 1 414 0.021827 -0.317636 1 Cs f -1 - 395 0.226815 0.015586 1 Cs f 1 393 0.015586 -0.226815 1 Cs f -1 - 190 0.170542 0.011719 1 Cs f 0 183 -0.149555 -0.010277 1 Cs f 0 - + 407 -0.216989 -0.789237 1 Cs f -1 409 0.789207 -0.217077 1 Cs f 1 + 400 0.189534 0.689377 1 Cs f -1 402 -0.689351 0.189611 1 Cs f 1 + 414 0.084404 0.306995 1 Cs f -1 416 -0.306984 0.084438 1 Cs f 1 + 393 0.060270 0.219217 1 Cs f -1 395 -0.219208 0.060295 1 Cs f 1 + 190 -0.164815 0.045327 1 Cs f 0 183 0.144533 -0.039749 1 Cs f 0 + Vector 183 Occ=0.000000D+00 E= 1.585438D+00 - MO Center= 6.7D-11, 6.3D-11, -2.4D-11, r^2= 1.5D-02 + MO Center= -3.8D-09, 3.3D-09, 1.9D-08, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 406 0.406539 -0.713372 1 Cs f -2 410 -0.713371 -0.406540 1 Cs f 2 - 399 -0.355127 0.623157 1 Cs f -2 403 0.623157 0.355128 1 Cs f 2 - 413 -0.158130 0.277477 1 Cs f -2 417 0.277477 0.158130 1 Cs f 2 - 392 -0.112876 0.198069 1 Cs f -2 396 0.198068 0.112876 1 Cs f 2 - 189 0.050703 -0.088971 1 Cs f -1 191 0.088971 0.050703 1 Cs f 1 - + 406 -0.292347 0.767273 1 Cs f -2 410 0.767270 0.292351 1 Cs f 2 + 399 0.255376 -0.670242 1 Cs f -2 403 -0.670239 -0.255379 1 Cs f 2 + 413 0.113713 -0.298443 1 Cs f -2 417 -0.298442 -0.113714 1 Cs f 2 + 392 0.081171 -0.213034 1 Cs f -2 396 -0.213033 -0.081172 1 Cs f 2 + 189 -0.036462 0.095696 1 Cs f -1 191 -0.095688 -0.036460 1 Cs f 1 + Vector 184 Occ=0.000000D+00 E= 1.585504D+00 - MO Center= 1.4D-10, 7.3D-11, -1.8D-10, r^2= 8.0D-03 + MO Center= -2.1D-07, 1.2D-07, -1.2D-07, r^2= 8.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 405 0.393828 0.723963 1 Cs f -3 411 -0.723962 0.393828 1 Cs f 3 - 398 -0.344048 -0.632452 1 Cs f -3 404 0.632452 -0.344048 1 Cs f 3 - 412 -0.153182 -0.281589 1 Cs f -3 418 0.281589 -0.153182 1 Cs f 3 - 391 -0.109308 -0.200937 1 Cs f -3 397 0.200937 -0.109308 1 Cs f 3 - 188 0.035471 0.065206 1 Cs f -2 192 0.065206 -0.035471 1 Cs f 2 - + 411 0.801103 -0.193538 1 Cs f 3 405 -0.193552 -0.801099 1 Cs f -3 + 404 -0.699842 0.169075 1 Cs f 3 398 0.169087 0.699839 1 Cs f -3 + 418 -0.311593 0.075278 1 Cs f 3 412 0.075283 0.311592 1 Cs f -3 + 397 -0.222347 0.053717 1 Cs f 3 391 0.053721 0.222346 1 Cs f -3 + 192 -0.072157 0.017443 1 Cs f 2 188 -0.017419 -0.072138 1 Cs f -2 + Vector 185 Occ=0.000000D+00 E= 1.592183D+00 - MO Center= -5.3D-09, -2.7D-09, 1.1D-09, r^2= 1.3D+00 + MO Center= -2.2D-06, 6.0D-07, 3.5D-08, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 153 1.294834 -0.271621 1 Cs d -2 157 -0.271621 -1.294834 1 Cs d 2 - 158 -1.087587 0.228146 1 Cs d -2 162 0.228146 1.087587 1 Cs d 2 - 163 0.566209 -0.118775 1 Cs d -2 167 -0.118775 -0.566209 1 Cs d 2 - 148 -0.440479 0.092401 1 Cs d -2 152 0.092401 0.440479 1 Cs d 2 - 168 -0.208056 0.043644 1 Cs d -2 172 0.043644 0.208056 1 Cs d 2 - + 157 -1.234246 0.476460 1 Cs d 2 153 -0.476461 -1.234243 1 Cs d -2 + 162 1.036696 -0.400199 1 Cs d 2 158 0.400200 1.036693 1 Cs d -2 + 167 -0.539715 0.208348 1 Cs d 2 163 -0.208349 -0.539713 1 Cs d -2 + 152 0.419868 -0.162083 1 Cs d 2 148 0.162083 0.419867 1 Cs d -2 + 172 0.198320 -0.076558 1 Cs d 2 168 0.076558 0.198320 1 Cs d -2 + Vector 186 Occ=0.000000D+00 E= 1.592666D+00 - MO Center= -1.4D-09, -2.1D-10, 9.9D-10, r^2= 1.0D+00 + MO Center= -3.0D-07, 3.7D-07, -7.0D-08, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 154 0.821859 0.812884 1 Cs d -1 156 -0.812884 0.821859 1 Cs d 1 - 159 -0.690118 -0.682581 1 Cs d -1 161 0.682581 -0.690117 1 Cs d 1 - 375 -0.452426 0.457421 1 Cs d 2 371 -0.457421 -0.452426 1 Cs d -2 - 380 0.380933 -0.385139 1 Cs d 2 376 0.385139 0.380933 1 Cs d -2 - 164 0.359254 0.355330 1 Cs d -1 166 -0.355330 0.359254 1 Cs d 1 - + 156 0.496927 1.043697 1 Cs d 1 154 1.043691 -0.496925 1 Cs d -1 + 161 -0.417271 -0.876395 1 Cs d 1 159 -0.876391 0.417270 1 Cs d -1 + 375 0.276573 0.580888 1 Cs d 2 371 -0.580886 0.276575 1 Cs d -2 + 380 -0.232868 -0.489096 1 Cs d 2 376 0.489094 -0.232870 1 Cs d -2 + 166 0.217218 0.456224 1 Cs d 1 164 0.456222 -0.217218 1 Cs d -1 + Vector 187 Occ=0.000000D+00 E= 1.593125D+00 - MO Center= 1.4D-09, -2.2D-09, 2.1D-10, r^2= 2.4D-01 + MO Center= -3.9D-08, -1.6D-08, 2.5D-07, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 155 -0.563774 1.266094 1 Cs d 0 160 0.473275 -1.062855 1 Cs d 0 - 372 0.811739 0.361456 1 Cs d -1 374 -0.361456 0.811738 1 Cs d 1 - 377 -0.683280 -0.304255 1 Cs d -1 379 0.304255 -0.683280 1 Cs d 1 - 165 -0.246353 0.553247 1 Cs d 0 150 0.192047 -0.431289 1 Cs d 0 - 382 0.355206 0.158168 1 Cs d -1 384 -0.158168 0.355206 1 Cs d 1 - - Vector 188 Occ=0.000000D+00 E= 1.593565D+00 - MO Center= 6.0D-10, 9.3D-10, -1.1D-09, r^2= 4.7D-01 + 155 -1.385942 -0.000148 1 Cs d 0 160 1.163464 0.000124 1 Cs d 0 + 374 -0.888577 -0.000095 1 Cs d 1 372 -0.000095 0.888576 1 Cs d -1 + 379 0.747959 0.000080 1 Cs d 1 377 0.000080 -0.747958 1 Cs d -1 + 165 -0.605617 -0.000065 1 Cs d 0 150 0.472115 0.000050 1 Cs d 0 + 384 -0.388829 -0.000042 1 Cs d 1 382 -0.000041 0.388829 1 Cs d -1 + + Vector 188 Occ=0.000000D+00 E= 1.593564D+00 + MO Center= -1.7D-07, -5.5D-07, -2.3D-08, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 373 1.488346 -0.230147 1 Cs d 0 378 -1.252487 0.193675 1 Cs d 0 - 156 -0.775505 0.119918 1 Cs d 1 154 -0.119918 -0.775505 1 Cs d -1 - 383 0.651062 -0.100676 1 Cs d 0 161 0.650849 -0.100642 1 Cs d 1 - 159 0.100642 0.650849 1 Cs d -1 368 -0.505593 0.078181 1 Cs d 0 - 166 -0.338761 0.052384 1 Cs d 1 164 -0.052384 -0.338761 1 Cs d -1 - + 373 -0.484677 -1.425913 1 Cs d 0 378 0.407870 1.199948 1 Cs d 0 + 154 -0.742979 0.252544 1 Cs d -1 156 0.252540 0.742971 1 Cs d 1 + 383 -0.212017 -0.623752 1 Cs d 0 159 0.623551 -0.211950 1 Cs d -1 + 161 -0.211946 -0.623544 1 Cs d 1 368 0.164645 0.484384 1 Cs d 0 + 164 -0.324553 0.110318 1 Cs d -1 166 0.110316 0.324549 1 Cs d 1 + Vector 189 Occ=0.000000D+00 E= 1.593986D+00 - MO Center= 8.8D-10, 3.6D-10, -2.9D-10, r^2= 2.2D-01 + MO Center= 9.6D-09, 2.0D-07, 3.4D-09, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 374 0.061416 1.203736 1 Cs d 1 372 -1.203736 0.061416 1 Cs d -1 - 379 -0.051670 -1.012726 1 Cs d 1 377 1.012726 -0.051670 1 Cs d -1 - 157 -0.027770 -0.544278 1 Cs d 2 153 -0.544278 0.027770 1 Cs d -2 - 384 0.026857 0.526394 1 Cs d 1 382 -0.526394 0.026857 1 Cs d -1 - 162 0.023300 0.456677 1 Cs d 2 158 0.456677 -0.023300 1 Cs d -2 - + 372 0.442617 -1.121089 1 Cs d -1 374 -1.121089 -0.442617 1 Cs d 1 + 377 -0.372383 0.943194 1 Cs d -1 379 0.943194 0.372383 1 Cs d 1 + 153 0.200131 -0.506914 1 Cs d -2 157 0.506905 0.200135 1 Cs d 2 + 382 0.193557 -0.490253 1 Cs d -1 384 -0.490253 -0.193557 1 Cs d 1 + 158 -0.167920 0.425326 1 Cs d -2 162 -0.425319 -0.167923 1 Cs d 2 + Vector 190 Occ=0.000000D+00 E= 1.594391D+00 - MO Center= 6.3D-18, 2.7D-17, -4.2D-17, r^2= 1.1D-15 + MO Center= -1.6D-09, 2.3D-10, 3.5D-09, r^2= 2.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 371 -1.157243 -0.640684 1 Cs d -2 375 0.640684 -1.157243 1 Cs d 2 - 376 0.973377 0.538890 1 Cs d -2 380 -0.538890 0.973377 1 Cs d 2 - 381 -0.505908 -0.280085 1 Cs d -2 385 0.280085 -0.505908 1 Cs d 2 - 366 0.393590 0.217903 1 Cs d -2 370 -0.217903 0.393590 1 Cs d 2 - 386 0.185645 0.102778 1 Cs d -2 390 -0.102778 0.185645 1 Cs d 2 - + 371 -0.786543 -1.063502 1 Cs d -2 375 1.063502 -0.786542 1 Cs d 2 + 376 0.661575 0.894530 1 Cs d -2 380 -0.894530 0.661574 1 Cs d 2 + 381 -0.343850 -0.464927 1 Cs d -2 385 0.464927 -0.343849 1 Cs d 2 + 366 0.267511 0.361708 1 Cs d -2 370 -0.361708 0.267511 1 Cs d 2 + 386 0.126177 0.170607 1 Cs d -2 390 -0.170607 0.126177 1 Cs d 2 + Vector 191 Occ=0.000000D+00 E= 1.796951D+00 - MO Center= -5.7D-09, 5.3D-09, -8.2D-12, r^2= 1.1D+00 + MO Center= -4.2D-08, -4.2D-09, 2.7D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 1.489185 1.619575 1 Cs py 83 -1.619575 1.489185 1 Cs px - 303 1.576875 -1.449923 1 Cs pz 81 -1.335311 -1.452228 1 Cs py - 80 1.452228 -1.335311 1 Cs px 300 -1.412410 1.298699 1 Cs pz - 87 -1.020063 -1.109378 1 Cs py 86 1.109378 -1.020063 1 Cs px - 306 -1.080469 0.993482 1 Cs pz 90 0.557966 0.606820 1 Cs py - + 84 0.227386 -2.188377 1 Cs py 83 2.188377 0.227386 1 Cs px + 303 -2.130681 -0.221391 1 Cs pz 81 -0.203891 1.962257 1 Cs py + 80 -1.962257 -0.203891 1 Cs px 300 1.908455 0.198300 1 Cs pz + 87 -0.155755 1.498996 1 Cs py 86 -1.498996 -0.155755 1 Cs px + 306 1.459935 0.151696 1 Cs pz 90 0.085197 -0.819938 1 Cs py + Vector 192 Occ=0.000000D+00 E= 1.797811D+00 - MO Center= -1.3D-10, 2.1D-10, -1.4D-09, r^2= 9.2D-01 + MO Center= -9.5D-11, 5.3D-11, 6.7D-08, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 1.994813 0.974470 1 Cs pz 302 -0.948542 1.941738 1 Cs py - 301 1.941738 0.948542 1 Cs px 82 -1.789393 -0.874122 1 Cs pz - 299 0.849945 -1.739902 1 Cs py 298 -1.739902 -0.849945 1 Cs px - 88 -1.366172 -0.667377 1 Cs pz 305 0.649824 -1.330239 1 Cs py - 304 -1.330239 -0.649824 1 Cs px 91 0.747250 0.365033 1 Cs pz - + 85 -2.203773 0.268797 1 Cs pz 301 -2.145139 0.261645 1 Cs px + 302 -0.261645 -2.145139 1 Cs py 82 1.976836 -0.241117 1 Cs pz + 298 1.922160 -0.234448 1 Cs px 299 0.234448 1.922160 1 Cs py + 88 1.509281 -0.184089 1 Cs pz 305 0.179247 1.469584 1 Cs py + 304 1.469584 -0.179247 1 Cs px 91 -0.825526 0.100690 1 Cs pz + Vector 193 Occ=0.000000D+00 E= 1.891340D+00 - MO Center= 9.7D-10, -7.4D-09, 1.9D-10, r^2= 1.6D+00 + MO Center= -3.9D-08, 5.4D-10, 4.8D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -2.618789 0.422055 1 Cs py 83 0.422055 2.618789 1 Cs px - 81 2.445011 -0.394048 1 Cs py 80 -0.394048 -2.445011 1 Cs px - 87 1.761505 -0.283892 1 Cs py 86 -0.283892 -1.761505 1 Cs px - 78 -1.060488 0.170913 1 Cs py 77 0.170913 1.060488 1 Cs px - 90 -0.959060 0.154566 1 Cs py 89 0.154566 0.959060 1 Cs px - + 83 2.652475 0.023754 1 Cs px 84 -0.023754 2.652475 1 Cs py + 80 -2.476461 -0.022178 1 Cs px 81 0.022178 -2.476461 1 Cs py + 86 -1.784164 -0.015978 1 Cs px 87 0.015978 -1.784164 1 Cs py + 77 1.074129 0.009619 1 Cs px 78 -0.009619 1.074129 1 Cs py + 89 0.971397 0.008699 1 Cs px 90 -0.008699 0.971396 1 Cs py + Vector 194 Occ=0.000000D+00 E= 1.892210D+00 - MO Center= -2.8D-10, 9.1D-11, 2.7D-09, r^2= 1.7D+00 + MO Center= -1.9D-10, 4.0D-10, 2.3D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 2.745327 1.293431 1 Cs pz 82 -2.564049 -1.208024 1 Cs pz - 88 -1.846325 -0.869876 1 Cs pz 302 0.664481 -1.410369 1 Cs py - 301 -1.410369 -0.664481 1 Cs px 299 -0.620026 1.316015 1 Cs py - 298 1.316015 0.620026 1 Cs px 79 1.112908 0.524335 1 Cs pz - 91 1.005201 0.473590 1 Cs pz 305 -0.446976 0.948712 1 Cs py - + 85 -3.034762 0.001912 1 Cs pz 82 2.834373 -0.001786 1 Cs pz + 88 2.040980 -0.001286 1 Cs pz 302 0.000983 1.559062 1 Cs py + 301 1.559062 -0.000982 1 Cs px 299 -0.000917 -1.454760 1 Cs py + 298 -1.454760 0.000916 1 Cs px 79 -1.230240 0.000775 1 Cs pz + 91 -1.111178 0.000700 1 Cs pz 305 -0.000661 -1.048733 1 Cs py + Vector 195 Occ=0.000000D+00 E= 1.893063D+00 - MO Center= -4.7D-10, 2.3D-09, 8.9D-11, r^2= 5.1D-01 + MO Center= 7.6D-09, -8.8D-09, 9.3D-11, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 303 0.585013 -3.033823 1 Cs pz 300 -0.546063 2.831833 1 Cs pz - 306 -0.393458 2.040439 1 Cs pz 83 0.284757 -1.476722 1 Cs px - 84 -1.476722 -0.284757 1 Cs py 80 -0.266045 1.379686 1 Cs px - 81 1.379686 0.266045 1 Cs py 297 0.236671 -1.227356 1 Cs pz - 309 0.213977 -1.109667 1 Cs pz 86 -0.191479 0.992991 1 Cs px - + 303 -2.008422 2.347884 1 Cs pz 300 1.874703 -2.191564 1 Cs pz + 306 1.350792 -1.579101 1 Cs pz 84 1.142840 0.977606 1 Cs py + 83 -0.977606 1.142840 1 Cs px 81 -1.067743 -0.913367 1 Cs py + 80 0.913367 -1.067743 1 Cs px 297 -0.812522 0.949854 1 Cs pz + 309 -0.734611 0.858774 1 Cs pz 87 -0.768478 -0.657370 1 Cs py + Vector 196 Occ=0.000000D+00 E= 1.893901D+00 - MO Center= 4.3D-17, -1.8D-16, -1.0D-17, r^2= 5.0D-13 + MO Center= -1.2D-14, -2.4D-15, 1.5D-14, r^2= 8.3D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 301 -1.742033 -1.999919 1 Cs px 302 -1.999919 1.742033 1 Cs py - 298 1.626599 1.867396 1 Cs px 299 1.867396 -1.626599 1 Cs py - 304 1.171447 1.344865 1 Cs px 305 1.344865 -1.171447 1 Cs py - 295 -0.705473 -0.809910 1 Cs px 296 -0.809910 0.705473 1 Cs py - 307 -0.637053 -0.731361 1 Cs px 308 -0.731361 0.637053 1 Cs py - + 301 0.189813 -2.645434 1 Cs px 302 -2.645434 -0.189812 1 Cs py + 298 -0.177235 2.470138 1 Cs px 299 2.470138 0.177235 1 Cs py + 304 -0.127642 1.778949 1 Cs px 305 1.778948 0.127641 1 Cs py + 295 0.076869 -1.071325 1 Cs px 296 -1.071325 -0.076869 1 Cs py + 307 0.069414 -0.967423 1 Cs px 308 -0.967423 -0.069413 1 Cs py + Vector 197 Occ=0.000000D+00 E= 3.467432D+00 - MO Center= -7.8D-12, 7.0D-11, -3.5D-13, r^2= 6.3D-01 + MO Center= 1.0D-09, -3.9D-09, 5.5D-10, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 186 1.132556 -0.007963 1 Cs f 3 180 -0.007963 -1.132556 1 Cs f -3 - 179 -0.959123 0.006744 1 Cs f 3 173 0.006744 0.959123 1 Cs f -3 - 193 -0.611851 0.004302 1 Cs f 3 187 0.004302 0.611851 1 Cs f -3 - 200 0.202872 -0.001426 1 Cs f 3 194 -0.001426 -0.202872 1 Cs f -3 - + 186 0.412928 1.054631 1 Cs f 3 180 1.054624 -0.412923 1 Cs f -3 + 179 -0.349695 -0.893131 1 Cs f 3 173 -0.893125 0.349690 1 Cs f -3 + 193 -0.223080 -0.569753 1 Cs f 3 187 -0.569749 0.223077 1 Cs f -3 + 200 0.073967 0.188913 1 Cs f 3 194 0.188912 -0.073966 1 Cs f -3 + Vector 198 Occ=0.000000D+00 E= 3.467487D+00 - MO Center= -4.4D-12, 4.3D-11, -3.0D-12, r^2= 5.8D-01 + MO Center= 1.7D-10, -1.3D-11, -2.7D-09, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 181 -0.399860 -1.012103 1 Cs f -2 185 -1.012103 0.399860 1 Cs f 2 - 174 0.338636 0.857136 1 Cs f -2 178 0.857136 -0.338636 1 Cs f 2 - 188 0.216017 0.546769 1 Cs f -2 192 0.546769 -0.216017 1 Cs f 2 - 398 0.115322 0.291897 1 Cs f -3 404 -0.291897 0.115322 1 Cs f 3 - 391 -0.097641 -0.247142 1 Cs f -3 397 0.247142 -0.097641 1 Cs f 3 - - Vector 199 Occ=0.000000D+00 E= 3.467547D+00 - MO Center= -3.0D-11, 2.4D-11, -4.6D-12, r^2= 5.3D-01 + 185 0.920649 -0.580268 1 Cs f 2 181 0.580195 0.920624 1 Cs f -2 + 178 -0.779685 0.491421 1 Cs f 2 174 -0.491359 -0.779664 1 Cs f -2 + 192 -0.497363 0.313479 1 Cs f 2 188 -0.313439 -0.497349 1 Cs f -2 + 398 -0.167346 -0.265517 1 Cs f -3 404 0.265521 -0.167340 1 Cs f 3 + 391 0.141688 0.224807 1 Cs f -3 397 -0.224810 0.141683 1 Cs f 3 + + Vector 199 Occ=0.000000D+00 E= 3.467546D+00 + MO Center= 4.0D-10, 1.9D-10, -7.4D-11, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 182 -0.697313 0.766840 1 Cs f -1 184 -0.766840 -0.697313 1 Cs f 1 - 175 0.590560 -0.649443 1 Cs f -1 177 0.649443 0.590560 1 Cs f 1 - 189 0.376704 -0.414264 1 Cs f -1 191 0.414264 0.376704 1 Cs f 1 - 399 0.307166 -0.337793 1 Cs f -2 403 -0.337793 -0.307166 1 Cs f 2 - 392 -0.260077 0.286009 1 Cs f -2 396 0.286009 0.260077 1 Cs f 2 - - Vector 200 Occ=0.000000D+00 E= 3.467611D+00 - MO Center= -2.5D-11, 1.9D-11, -9.9D-12, r^2= 9.2D-01 + 182 0.388658 0.960873 1 Cs f -1 184 -0.960851 0.388590 1 Cs f 1 + 175 -0.329158 -0.813771 1 Cs f -1 177 0.813752 -0.329100 1 Cs f 1 + 189 -0.209962 -0.519085 1 Cs f -1 191 0.519073 -0.209925 1 Cs f 1 + 399 -0.171178 -0.423272 1 Cs f -2 403 -0.423253 0.171212 1 Cs f 2 + 392 0.144936 0.358384 1 Cs f -2 396 0.358368 -0.144965 1 Cs f 2 + + Vector 200 Occ=0.000000D+00 E= 3.467610D+00 + MO Center= 1.3D-10, 4.3D-10, 4.0D-10, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 183 1.367689 0.164822 1 Cs f 0 176 -1.158339 -0.139593 1 Cs f 0 - 190 -0.738843 -0.089039 1 Cs f 0 402 0.573670 0.069134 1 Cs f 1 - 400 0.069134 -0.573669 1 Cs f -1 395 -0.485740 -0.058537 1 Cs f 1 - 393 -0.058537 0.485739 1 Cs f -1 409 -0.310123 -0.037373 1 Cs f 1 - 407 -0.037373 0.310123 1 Cs f -1 197 0.244978 0.029523 1 Cs f 0 - + 183 0.936720 1.010081 1 Cs f 0 176 -0.793339 -0.855470 1 Cs f 0 + 190 -0.506028 -0.545659 1 Cs f 0 402 0.392915 0.423740 1 Cs f 1 + 400 0.423642 -0.392901 1 Cs f -1 395 -0.332690 -0.358790 1 Cs f 1 + 393 -0.358707 0.332679 1 Cs f -1 409 -0.212408 -0.229072 1 Cs f 1 + 407 -0.229019 0.212400 1 Cs f -1 197 0.167784 0.180924 1 Cs f 0 + Vector 201 Occ=0.000000D+00 E= 3.467681D+00 - MO Center= -2.1D-11, 1.5D-11, -4.5D-12, r^2= 3.9D-01 + MO Center= 3.8D-10, -1.5D-09, -1.7D-09, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 -0.788735 0.583744 1 Cs f 0 184 0.719537 -0.532531 1 Cs f 1 - 182 0.532531 0.719537 1 Cs f -1 394 0.667860 -0.494284 1 Cs f 0 - 177 -0.609418 0.451031 1 Cs f 1 175 -0.451031 -0.609418 1 Cs f -1 - 408 0.426378 -0.315563 1 Cs f 0 191 -0.388696 0.287675 1 Cs f 1 - 189 -0.287675 -0.388696 1 Cs f -1 415 -0.141348 0.104612 1 Cs f 0 - + 401 -0.445529 0.874267 1 Cs f 0 184 0.406432 -0.797630 1 Cs f 1 + 182 0.797587 0.406353 1 Cs f -1 394 0.377251 -0.740284 1 Cs f 0 + 177 -0.344231 0.675559 1 Cs f 1 175 -0.675522 -0.344164 1 Cs f -1 + 408 0.240846 -0.472615 1 Cs f 0 191 -0.219556 0.430882 1 Cs f 1 + 189 -0.430858 -0.219513 1 Cs f -1 415 -0.079843 0.156676 1 Cs f 0 + Vector 202 Occ=0.000000D+00 E= 3.467759D+00 - MO Center= -2.1D-11, -2.4D-12, -2.7D-12, r^2= 3.0D-01 + MO Center= 4.0D-10, -4.9D-10, 5.5D-10, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 400 0.468358 0.666326 1 Cs f -1 402 0.666326 -0.468358 1 Cs f 1 - 185 -0.643884 0.452584 1 Cs f 2 181 0.452584 0.643884 1 Cs f -2 - 393 -0.396595 -0.564229 1 Cs f -1 395 -0.564229 0.396595 1 Cs f 1 - 178 0.545361 -0.383333 1 Cs f 2 174 -0.383333 -0.545361 1 Cs f -2 - 407 -0.253182 -0.360198 1 Cs f -1 409 -0.360198 0.253182 1 Cs f 1 - + 400 -0.813493 -0.040078 1 Cs f -1 402 -0.040119 0.813459 1 Cs f 1 + 181 -0.786104 -0.038789 1 Cs f -2 185 0.038709 -0.786049 1 Cs f 2 + 393 0.688847 0.033937 1 Cs f -1 395 0.033971 -0.688818 1 Cs f 1 + 174 0.665819 0.032854 1 Cs f -2 178 -0.032786 0.665773 1 Cs f 2 + 407 0.439753 0.021665 1 Cs f -1 409 0.021687 -0.439734 1 Cs f 1 + Vector 203 Occ=0.000000D+00 E= 3.467850D+00 - MO Center= -1.9D-11, -1.6D-12, -5.7D-13, r^2= 1.8D-01 + MO Center= -3.3D-09, -1.5D-10, -1.8D-10, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 399 0.026392 -0.951421 1 Cs f -2 403 0.951421 0.026392 1 Cs f 2 - 392 -0.022349 0.805672 1 Cs f -2 396 -0.805672 -0.022349 1 Cs f 2 - 180 0.017024 -0.613689 1 Cs f -3 186 -0.613689 -0.017024 1 Cs f 3 - 173 -0.014419 0.519807 1 Cs f -3 179 0.519807 0.014419 1 Cs f 3 - 406 -0.014267 0.514300 1 Cs f -2 410 -0.514300 -0.014267 1 Cs f 2 - + 403 0.681239 0.664707 1 Cs f 2 399 0.664654 -0.681253 1 Cs f -2 + 396 -0.576879 -0.562880 1 Cs f 2 392 -0.562835 0.576892 1 Cs f -2 + 180 0.428752 -0.439415 1 Cs f -3 186 -0.439409 -0.428738 1 Cs f 3 + 173 -0.363162 0.372193 1 Cs f -3 179 0.372188 0.363149 1 Cs f 3 + 410 -0.368250 -0.359314 1 Cs f 2 406 -0.359285 0.368258 1 Cs f -2 + Vector 204 Occ=0.000000D+00 E= 3.467960D+00 - MO Center= 1.3D-19, 7.9D-19, 2.2D-19, r^2= 1.9D-14 + MO Center= -5.0D-13, -3.7D-14, -5.0D-13, r^2= 2.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 398 -0.753307 0.845817 1 Cs f -3 404 0.845816 0.753307 1 Cs f 3 - 391 0.637938 -0.716279 1 Cs f -3 397 -0.716279 -0.637938 1 Cs f 3 - 405 0.407195 -0.457201 1 Cs f -3 411 -0.457201 -0.407195 1 Cs f 3 - 412 -0.134988 0.151565 1 Cs f -3 418 0.151565 0.134988 1 Cs f 3 - + 398 0.965101 -0.592839 1 Cs f -3 404 -0.592834 -0.965103 1 Cs f 3 + 391 -0.817295 0.502046 1 Cs f -3 397 0.502042 0.817297 1 Cs f 3 + 405 -0.521679 0.320456 1 Cs f -3 411 0.320453 0.521680 1 Cs f 3 + 412 0.172941 -0.106233 1 Cs f -3 418 -0.106233 -0.172941 1 Cs f 3 + Vector 205 Occ=0.000000D+00 E= 3.468885D+00 - MO Center= -3.6D-11, 3.1D-11, 4.4D-13, r^2= 4.4D-01 + MO Center= 4.1D-10, -3.0D-09, -1.9D-10, r^2= 4.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 180 0.014489 -0.951171 1 Cs f -3 186 -0.951171 -0.014489 1 Cs f 3 - 173 -0.012278 0.806017 1 Cs f -3 179 0.806017 0.012278 1 Cs f 3 - 399 -0.009350 0.613794 1 Cs f -2 403 -0.613794 -0.009350 1 Cs f 2 - 392 0.007921 -0.519993 1 Cs f -2 396 0.519993 0.007921 1 Cs f 2 - 187 -0.007824 0.513650 1 Cs f -3 193 0.513650 0.007824 1 Cs f 3 - + 180 0.813851 0.492525 1 Cs f -3 186 0.492525 -0.813850 1 Cs f 3 + 173 -0.689653 -0.417363 1 Cs f -3 179 -0.417363 0.689652 1 Cs f 3 + 403 0.317921 -0.525399 1 Cs f 2 399 -0.524978 -0.317715 1 Cs f -2 + 396 -0.269336 0.445107 1 Cs f 2 392 0.444750 0.269161 1 Cs f -2 + 187 -0.439495 -0.265973 1 Cs f -3 193 -0.265973 0.439494 1 Cs f 3 + Vector 206 Occ=0.000000D+00 E= 3.468977D+00 - MO Center= -1.6D-11, 2.2D-11, 4.7D-12, r^2= 3.3D-01 + MO Center= 4.9D-10, 8.4D-10, -1.5D-09, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 181 -0.192656 0.790857 1 Cs f -2 185 -0.790857 -0.192656 1 Cs f 2 - 402 -0.764554 -0.186248 1 Cs f 1 400 0.186248 -0.764552 1 Cs f -1 - 174 0.163262 -0.670194 1 Cs f -2 178 0.670194 0.163262 1 Cs f 2 - 395 0.647739 0.157791 1 Cs f 1 393 -0.157791 0.647737 1 Cs f -1 - 188 0.104035 -0.427066 1 Cs f -2 192 0.427066 0.104035 1 Cs f 2 - - Vector 207 Occ=0.000000D+00 E= 3.469058D+00 - MO Center= -1.6D-11, 2.7D-11, 7.5D-12, r^2= 2.4D-01 + 185 0.798929 0.156010 1 Cs f 2 181 0.156022 -0.798858 1 Cs f -2 + 400 -0.151283 0.772467 1 Cs f -1 402 0.772175 0.150368 1 Cs f 1 + 178 -0.677035 -0.132207 1 Cs f 2 174 -0.132217 0.676975 1 Cs f -2 + 393 0.128168 -0.654442 1 Cs f -1 395 -0.654195 -0.127393 1 Cs f 1 + 192 -0.431426 -0.084246 1 Cs f 2 188 -0.084252 0.431387 1 Cs f -2 + + Vector 207 Occ=0.000000D+00 E= 3.469057D+00 + MO Center= -6.7D-11, 4.0D-10, -1.6D-10, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 401 -0.610553 1.108704 1 Cs f 0 394 0.517285 -0.939338 1 Cs f 0 - 182 -0.607400 -0.334490 1 Cs f -1 184 -0.334490 0.607400 1 Cs f 1 - 408 0.329930 -0.599120 1 Cs f 0 175 0.514745 0.283466 1 Cs f -1 - 177 0.283466 -0.514745 1 Cs f 1 189 0.327991 0.180622 1 Cs f -1 - 191 0.180622 -0.327991 1 Cs f 1 415 -0.109373 0.198611 1 Cs f 0 - + 401 0.931389 0.857050 1 Cs f 0 394 -0.789110 -0.726127 1 Cs f 0 + 184 0.510186 0.469666 1 Cs f 1 182 -0.469309 0.510379 1 Cs f -1 + 408 -0.503303 -0.463132 1 Cs f 0 177 -0.432360 -0.398021 1 Cs f 1 + 175 0.397719 -0.432524 1 Cs f -1 191 -0.275496 -0.253616 1 Cs f 1 + 189 0.253423 -0.275601 1 Cs f -1 415 0.166847 0.153530 1 Cs f 0 + Vector 208 Occ=0.000000D+00 E= 3.469130D+00 - MO Center= -2.9D-12, 2.1D-11, 1.8D-11, r^2= 3.2D-01 + MO Center= 1.4D-10, -1.6D-10, 9.3D-11, r^2= 2.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 400 0.095103 -0.969207 1 Cs f -1 402 0.969205 0.095102 1 Cs f 1 - 393 -0.080577 0.821175 1 Cs f -1 395 -0.821174 -0.080577 1 Cs f 1 - 183 -0.812704 -0.079746 1 Cs f 0 176 0.688752 0.067583 1 Cs f 0 - 407 -0.051390 0.523728 1 Cs f -1 409 -0.523727 -0.051390 1 Cs f 1 - 190 0.438844 0.043061 1 Cs f 0 414 0.017036 -0.173618 1 Cs f -1 - + 402 0.289527 0.930003 1 Cs f 1 400 0.929869 -0.288775 1 Cs f -1 + 395 -0.245306 -0.787959 1 Cs f 1 393 -0.787845 0.244669 1 Cs f -1 + 183 -0.242478 -0.779795 1 Cs f 0 176 0.205496 0.660862 1 Cs f 0 + 409 -0.156451 -0.502544 1 Cs f 1 407 -0.502471 0.156045 1 Cs f -1 + 190 0.130934 0.421074 1 Cs f 0 416 0.051864 0.166595 1 Cs f 1 + Vector 209 Occ=0.000000D+00 E= 3.469195D+00 - MO Center= -5.3D-12, 7.6D-12, 8.6D-12, r^2= 1.0D-01 + MO Center= 2.6D-10, 1.5D-10, -7.8D-11, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 403 0.778703 0.683593 1 Cs f 2 399 -0.683592 0.778703 1 Cs f -2 - 396 -0.659786 -0.579200 1 Cs f 2 392 0.579200 -0.659786 1 Cs f -2 - 410 -0.420778 -0.369384 1 Cs f 2 406 0.369384 -0.420778 1 Cs f -2 - 184 -0.342869 -0.300991 1 Cs f 1 182 -0.300991 0.342869 1 Cs f -1 - 177 0.290584 0.255092 1 Cs f 1 175 0.255092 -0.290584 1 Cs f -1 - + 399 0.925224 0.466843 1 Cs f -2 403 0.466741 -0.924941 1 Cs f 2 + 392 -0.783932 -0.395551 1 Cs f -2 396 -0.395464 0.783691 1 Cs f 2 + 406 -0.499952 -0.252262 1 Cs f -2 410 -0.252207 0.499799 1 Cs f 2 + 182 0.407539 0.205326 1 Cs f -1 184 -0.205752 0.407110 1 Cs f 1 + 175 -0.345392 -0.174015 1 Cs f -1 177 0.174376 -0.345028 1 Cs f 1 + Vector 210 Occ=0.000000D+00 E= 3.469256D+00 - MO Center= -1.3D-12, 4.0D-12, 5.5D-12, r^2= 4.8D-02 + MO Center= -2.4D-10, -4.7D-10, 1.2D-09, r^2= 4.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 404 1.015871 -0.389214 1 Cs f 3 398 -0.389214 -1.015871 1 Cs f -3 - 397 -0.860757 0.329784 1 Cs f 3 391 0.329784 0.860757 1 Cs f -3 - 411 -0.548924 0.210311 1 Cs f 3 405 0.210311 0.548924 1 Cs f -3 - 185 -0.292856 0.112203 1 Cs f 2 181 -0.112203 -0.292856 1 Cs f -2 - 178 0.248204 -0.095095 1 Cs f 2 174 0.095095 0.248204 1 Cs f -2 - + 404 1.046277 -0.297967 1 Cs f 3 398 -0.297970 -1.046275 1 Cs f -3 + 397 -0.886521 0.252470 1 Cs f 3 391 0.252473 0.886519 1 Cs f -3 + 411 -0.565354 0.161006 1 Cs f 3 405 0.161007 0.565353 1 Cs f -3 + 181 -0.085887 -0.301750 1 Cs f -2 185 -0.301495 0.085912 1 Cs f 2 + 174 0.072791 0.255742 1 Cs f -2 178 0.255526 -0.072813 1 Cs f 2 + Vector 211 Occ=0.000000D+00 E= 5.488985D+00 - MO Center= 1.7D-12, -1.8D-12, 3.8D-21, r^2= 2.5D-01 + MO Center= -3.5D-10, 1.1D-09, 1.1D-12, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 201 0.242549 -0.670482 1 Cs g -4 209 -0.670482 -0.242549 1 Cs g 4 - 210 -0.035635 0.098505 1 Cs g -4 218 0.098505 0.035635 1 Cs g 4 - + 201 0.632541 0.329115 1 Cs g -4 209 0.328969 -0.632536 1 Cs g 4 + 210 -0.092931 -0.048353 1 Cs g -4 218 -0.048331 0.092930 1 Cs g 4 + Vector 212 Occ=0.000000D+00 E= 5.489007D+00 - MO Center= 1.2D-12, -1.3D-12, 9.6D-13, r^2= 2.5D-01 + MO Center= 5.6D-10, 6.5D-10, 5.8D-11, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 208 -0.707931 0.000000 1 Cs g 3 202 -0.000001 0.707930 1 Cs g -3 - 217 0.104008 -0.000000 1 Cs g 3 211 0.000000 -0.104008 1 Cs g -3 - 419 0.000000 -0.084939 1 Cs g -4 427 -0.084888 -0.000000 1 Cs g 4 - + 208 -0.053542 0.705944 1 Cs g 3 202 0.705863 0.053483 1 Cs g -3 + 217 0.007866 -0.103716 1 Cs g 3 211 -0.103704 -0.007858 1 Cs g -3 + 419 -0.084677 -0.006377 1 Cs g -4 427 -0.006436 0.084664 1 Cs g 4 + Vector 213 Occ=0.000000D+00 E= 5.489030D+00 - MO Center= 1.2D-12, -7.3D-13, 1.6D-12, r^2= 2.4D-01 + MO Center= -3.5D-10, -1.0D-12, -4.1D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 203 -0.103910 0.695072 1 Cs g -2 207 0.695071 0.103898 1 Cs g 2 - 426 0.118917 0.017777 1 Cs g 3 420 0.017775 -0.118904 1 Cs g -3 - 212 0.015266 -0.102120 1 Cs g -2 216 -0.102120 -0.015265 1 Cs g 2 - + 207 -0.373014 -0.595733 1 Cs g 2 203 0.595615 -0.372894 1 Cs g -2 + 420 -0.101889 0.063818 1 Cs g -3 426 -0.063839 -0.101867 1 Cs g 3 + 216 0.054803 0.087525 1 Cs g 2 212 -0.087508 0.054786 1 Cs g -2 + Vector 214 Occ=0.000000D+00 E= 5.489056D+00 - MO Center= 1.3D-12, -8.2D-13, 1.9D-12, r^2= 2.4D-01 + MO Center= 1.1D-10, -2.8D-10, 2.6D-10, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 206 -0.193579 -0.670274 1 Cs g 1 204 -0.670273 0.193579 1 Cs g -1 - 425 -0.040814 -0.141319 1 Cs g 2 421 0.141318 -0.040813 1 Cs g -2 - 215 0.028441 0.098478 1 Cs g 1 213 0.098478 -0.028441 1 Cs g -1 - + 204 0.697461 -0.017510 1 Cs g -1 206 0.017430 0.697435 1 Cs g 1 + 425 0.003678 0.147057 1 Cs g 2 421 -0.147038 0.003694 1 Cs g -2 + 213 -0.102472 0.002573 1 Cs g -1 215 -0.002561 -0.102469 1 Cs g 1 + Vector 215 Occ=0.000000D+00 E= 5.489083D+00 - MO Center= 2.0D-12, -7.5D-13, 7.5D-13, r^2= 9.3D-02 + MO Center= -1.0D-09, 1.7D-10, -3.1D-10, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 205 0.434561 0.878034 1 Cs g 0 422 0.151858 -0.075158 1 Cs g -1 - 424 0.074558 0.150645 1 Cs g 1 214 -0.063847 -0.129004 1 Cs g 0 - + 205 -0.949270 -0.241797 1 Cs g 0 424 -0.163947 -0.041761 1 Cs g 1 + 422 -0.041703 0.163733 1 Cs g -1 214 0.139471 0.035526 1 Cs g 0 + Vector 216 Occ=0.000000D+00 E= 5.489113D+00 - MO Center= 4.4D-12, -1.3D-12, 1.5D-12, r^2= 2.3D-01 + MO Center= -8.0D-10, -2.3D-10, 6.7D-10, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 204 -0.174867 -0.665413 1 Cs g -1 206 -0.665412 0.174866 1 Cs g 1 - 423 0.255974 -0.067269 1 Cs g 0 213 0.025692 0.097766 1 Cs g -1 - 215 0.097766 -0.025692 1 Cs g 1 432 -0.037629 0.009889 1 Cs g 0 - + 206 0.653930 0.213866 1 Cs g 1 204 -0.213781 0.653933 1 Cs g -1 + 423 -0.251566 -0.082282 1 Cs g 0 215 -0.096079 -0.031423 1 Cs g 1 + 213 0.031410 -0.096080 1 Cs g -1 432 0.036981 0.012096 1 Cs g 0 + Vector 217 Occ=0.000000D+00 E= 5.489146D+00 - MO Center= 4.1D-12, 2.7D-12, 1.3D-12, r^2= 2.3D-01 + MO Center= -7.9D-11, -1.8D-10, 2.9D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 207 0.280858 0.624044 1 Cs g 2 203 0.624047 -0.280840 1 Cs g -2 - 422 0.182701 -0.082224 1 Cs g -1 424 -0.082070 -0.182359 1 Cs g 1 - 216 -0.041266 -0.091690 1 Cs g 2 212 -0.091690 0.041263 1 Cs g -2 - 431 -0.026858 0.012087 1 Cs g -1 433 0.012065 0.026807 1 Cs g 1 - + 203 0.407494 -0.549699 1 Cs g -2 207 0.549594 0.407350 1 Cs g 2 + 422 0.119468 -0.161300 1 Cs g -1 424 -0.161203 -0.119444 1 Cs g 1 + 212 -0.059872 0.080766 1 Cs g -2 216 -0.080751 -0.059851 1 Cs g 2 + 431 -0.017562 0.023712 1 Cs g -1 433 0.023697 0.017559 1 Cs g 1 + Vector 218 Occ=0.000000D+00 E= 5.489184D+00 - MO Center= 5.7D-12, 3.8D-12, 7.4D-13, r^2= 2.3D-01 + MO Center= -1.0D-10, 3.1D-10, -4.8D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 202 0.603419 0.318661 1 Cs g -3 208 0.318658 -0.603419 1 Cs g 3 - 425 -0.096516 0.182763 1 Cs g 2 421 0.182763 0.096515 1 Cs g -2 - 211 -0.088661 -0.046821 1 Cs g -3 217 -0.046821 0.088661 1 Cs g 3 - 434 0.014188 -0.026867 1 Cs g 2 430 -0.026867 -0.014188 1 Cs g -2 - + 202 0.529681 0.430303 1 Cs g -3 208 0.430292 -0.529566 1 Cs g 3 + 421 0.160421 0.130333 1 Cs g -2 425 -0.130333 0.160403 1 Cs g 2 + 211 -0.077826 -0.063225 1 Cs g -3 217 -0.063223 0.077810 1 Cs g 3 + 430 -0.023583 -0.019160 1 Cs g -2 434 0.019160 -0.023580 1 Cs g 2 + Vector 219 Occ=0.000000D+00 E= 5.489230D+00 - MO Center= 7.6D-12, 5.0D-12, 3.0D-18, r^2= 2.3D-01 + MO Center= 7.3D-10, -6.5D-10, 4.0D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 209 0.685973 0.016796 1 Cs g 4 201 0.016796 -0.685973 1 Cs g -4 - 426 -0.193688 -0.004742 1 Cs g 3 420 0.004742 -0.193672 1 Cs g -3 - 218 -0.100793 -0.002468 1 Cs g 4 210 -0.002468 0.100793 1 Cs g -4 - 435 0.028474 0.000697 1 Cs g 3 429 -0.000697 0.028472 1 Cs g -3 - + 209 0.682376 -0.071705 1 Cs g 4 201 -0.071592 -0.682318 1 Cs g -4 + 426 -0.192983 0.020190 1 Cs g 3 420 -0.020094 -0.192964 1 Cs g -3 + 218 -0.100264 0.010536 1 Cs g 4 210 0.010519 0.100256 1 Cs g -4 + 435 0.028370 -0.002968 1 Cs g 3 429 0.002954 0.028368 1 Cs g -3 + Vector 220 Occ=0.000000D+00 E= 5.489544D+00 - MO Center= -4.6D-17, -1.7D-17, -1.5D-16, r^2= 4.0D-09 + MO Center= 2.4D-12, -1.2D-12, 1.4D-13, r^2= 1.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 419 -0.000000 0.713388 1 Cs g -4 427 -0.712618 0.000000 1 Cs g 4 - 428 0.000000 -0.104890 1 Cs g -4 436 0.104776 -0.000000 1 Cs g 4 - - Vector 221 Occ=0.000000D+00 E= 5.489608D+00 - MO Center= 6.1D-13, 1.5D-13, 6.5D-17, r^2= 1.9D-02 + 427 -0.696457 -0.152666 1 Cs g 4 419 -0.152826 0.696383 1 Cs g -4 + 436 0.102400 0.022446 1 Cs g 4 428 0.022470 -0.102389 1 Cs g -4 + + Vector 221 Occ=0.000000D+00 E= 5.489607D+00 + MO Center= -2.1D-10, -3.3D-11, -1.4D-12, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 426 -0.685999 -0.018986 1 Cs g 3 420 0.018983 -0.685830 1 Cs g -3 - 209 -0.193664 -0.005360 1 Cs g 4 201 -0.005360 0.193664 1 Cs g -4 - 435 0.100865 0.002792 1 Cs g 3 429 -0.002791 0.100840 1 Cs g -3 - 218 0.028460 0.000788 1 Cs g 4 210 0.000788 -0.028460 1 Cs g -4 - + 420 0.192040 -0.658938 1 Cs g -3 426 -0.657758 -0.193645 1 Cs g 3 + 209 -0.186233 -0.054377 1 Cs g 4 201 -0.054459 0.186190 1 Cs g -4 + 429 -0.028236 0.096886 1 Cs g -3 435 0.096713 0.028472 1 Cs g 3 + 218 0.027368 0.007991 1 Cs g 4 210 0.008003 -0.027362 1 Cs g -4 + Vector 222 Occ=0.000000D+00 E= 5.489655D+00 - MO Center= 5.2D-13, 4.9D-14, 2.8D-14, r^2= 2.1D-02 + MO Center= -4.8D-11, 1.1D-11, 3.7D-11, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 425 0.319499 -0.602983 1 Cs g 2 421 -0.602969 -0.319487 1 Cs g -2 - 208 0.096772 -0.182629 1 Cs g 3 202 0.182629 0.096764 1 Cs g -3 - 434 -0.046978 0.088661 1 Cs g 2 430 0.088659 0.046976 1 Cs g -2 - 217 -0.014221 0.026839 1 Cs g 3 211 -0.026839 -0.014220 1 Cs g -3 - - Vector 223 Occ=0.000000D+00 E= 5.489696D+00 - MO Center= 3.6D-13, -4.4D-14, 2.9D-14, r^2= 2.0D-02 + 421 0.030885 0.681677 1 Cs g -2 425 -0.681603 0.030894 1 Cs g 2 + 208 -0.206461 0.009380 1 Cs g 3 202 -0.009335 -0.206451 1 Cs g -3 + 430 -0.004541 -0.100232 1 Cs g -2 434 0.100221 -0.004543 1 Cs g 2 + 217 0.030341 -0.001378 1 Cs g 3 211 0.001372 0.030340 1 Cs g -3 + + Vector 223 Occ=0.000000D+00 E= 5.489694D+00 + MO Center= 1.6D-10, -6.1D-11, 2.1D-10, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 422 0.636607 -0.286919 1 Cs g -1 424 -0.275346 -0.610907 1 Cs g 1 - 203 -0.182451 0.082263 1 Cs g -2 207 -0.082205 -0.182460 1 Cs g 2 - 431 -0.093606 0.042188 1 Cs g -1 433 0.040487 0.089827 1 Cs g 1 - 212 0.026813 -0.012089 1 Cs g -2 216 0.012081 0.026814 1 Cs g 2 - + 424 -0.606142 0.317489 1 Cs g 1 422 -0.317554 -0.605920 1 Cs g -1 + 207 -0.177840 0.093091 1 Cs g 2 203 0.093075 0.177723 1 Cs g -2 + 433 0.089127 -0.046683 1 Cs g 1 431 0.046693 0.089094 1 Cs g -1 + 216 0.026136 -0.013681 1 Cs g 2 212 -0.013678 -0.026118 1 Cs g -2 + Vector 224 Occ=0.000000D+00 E= 5.489729D+00 - MO Center= 4.3D-13, -1.3D-13, 2.1D-13, r^2= 1.7D-02 + MO Center= 8.9D-11, 1.1D-10, 3.0D-11, r^2= 1.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 423 -0.939850 0.251757 1 Cs g 0 206 -0.180775 0.048425 1 Cs g 1 - 204 -0.048423 -0.180773 1 Cs g -1 432 0.138197 -0.037019 1 Cs g 0 - 215 0.026567 -0.007117 1 Cs g 1 213 0.007116 0.026567 1 Cs g -1 - - Vector 225 Occ=0.000000D+00 E= 5.489762D+00 - MO Center= 2.6D-15, -9.8D-14, -1.5D-14, r^2= 5.6D-03 + 423 -0.284578 -0.930433 1 Cs g 0 206 -0.054780 -0.178968 1 Cs g 1 + 204 0.178969 -0.054732 1 Cs g -1 432 0.041845 0.136812 1 Cs g 0 + 215 0.008051 0.026302 1 Cs g 1 213 -0.026302 0.008043 1 Cs g -1 + + Vector 225 Occ=0.000000D+00 E= 5.489761D+00 + MO Center= 2.1D-10, -3.6D-11, 8.1D-11, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 424 -0.314426 -0.632943 1 Cs g 1 422 -0.607620 0.301837 1 Cs g -1 - 205 0.106153 0.213691 1 Cs g 0 433 0.046234 0.093070 1 Cs g 1 - 431 0.089346 -0.044383 1 Cs g -1 214 -0.015601 -0.031405 1 Cs g 0 - + 422 -0.190963 0.665919 1 Cs g -1 424 -0.665696 -0.191069 1 Cs g 1 + 205 0.229831 0.065939 1 Cs g 0 431 0.028080 -0.097919 1 Cs g -1 + 433 0.097886 0.028095 1 Cs g 1 214 -0.033777 -0.009691 1 Cs g 0 + Vector 226 Occ=0.000000D+00 E= 5.489790D+00 - MO Center= 5.7D-14, -1.1D-13, -4.9D-14, r^2= 1.1D-02 + MO Center= 1.5D-10, -1.7D-11, -7.3D-11, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 421 0.668502 -0.199635 1 Cs g -2 425 -0.199626 -0.668487 1 Cs g 2 - 204 0.140945 -0.042089 1 Cs g -1 206 0.042090 0.140942 1 Cs g 1 - 430 -0.098299 0.029355 1 Cs g -2 434 0.029354 0.098297 1 Cs g 2 - + 425 -0.691761 -0.090798 1 Cs g 2 421 0.090801 -0.691701 1 Cs g -2 + 206 0.145848 0.019121 1 Cs g 1 204 0.019172 -0.145837 1 Cs g -1 + 434 0.101720 0.013351 1 Cs g 2 430 -0.013352 0.101711 1 Cs g -2 + Vector 227 Occ=0.000000D+00 E= 5.489817D+00 - MO Center= 3.1D-14, -4.8D-14, -6.7D-14, r^2= 7.1D-03 + MO Center= 3.3D-11, 1.7D-10, 3.2D-10, r^2= 7.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 420 -0.118580 0.692804 1 Cs g -3 426 -0.692635 -0.118550 1 Cs g 3 - 207 0.118512 0.020319 1 Cs g 2 203 -0.020249 0.118505 1 Cs g -2 - 429 0.017437 -0.101874 1 Cs g -3 435 0.101849 0.017432 1 Cs g 3 - + 426 -0.419648 0.564161 1 Cs g 3 420 0.564712 0.417794 1 Cs g -3 + 203 0.096599 0.071712 1 Cs g -2 207 0.071601 -0.096467 1 Cs g 2 + 435 0.061708 -0.082957 1 Cs g 3 429 -0.083039 -0.061435 1 Cs g -3 + Vector 228 Occ=0.000000D+00 E= 5.489842D+00 - MO Center= 1.6D-14, -1.7D-14, -5.4D-14, r^2= 3.6D-03 + MO Center= -2.6D-10, -1.3D-10, -9.6D-12, r^2= 3.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 427 0.708319 0.000000 1 Cs g 4 419 -0.000000 0.707538 1 Cs g -4 - 436 -0.104156 -0.000000 1 Cs g 4 428 0.000000 -0.104041 1 Cs g -4 - 202 0.000005 0.084916 1 Cs g -3 208 -0.084911 -0.000005 1 Cs g 3 - + 419 -0.646571 -0.288329 1 Cs g -4 427 -0.288136 0.646614 1 Cs g 4 + 428 0.095076 0.042398 1 Cs g -4 436 0.042370 -0.095083 1 Cs g 4 + 208 0.034577 -0.077574 1 Cs g 3 202 -0.077528 -0.034589 1 Cs g -3 + Vector 229 Occ=0.000000D+00 E= 5.517370D+00 - MO Center= 8.2D-11, -1.2D-10, -8.4D-12, r^2= 3.7D-01 + MO Center= -2.2D-10, 3.9D-11, 1.6D-10, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 152 -1.650129 0.751746 1 Cs d 2 148 0.751746 1.650129 1 Cs d -2 - 147 1.069948 -0.487434 1 Cs d 2 143 -0.487434 -1.069948 1 Cs d -2 - 157 1.062126 -0.483871 1 Cs d 2 153 -0.483871 -1.062126 1 Cs d -2 - 367 -0.371047 -0.814471 1 Cs d -1 369 -0.814471 0.371047 1 Cs d 1 - 362 0.240536 0.527990 1 Cs d -1 364 0.527990 -0.240536 1 Cs d 1 - + 148 1.774022 -0.375360 1 Cs d -2 152 0.375360 1.774021 1 Cs d 2 + 143 -1.150281 0.243384 1 Cs d -2 147 -0.243384 -1.150280 1 Cs d 2 + 153 -1.141871 0.241605 1 Cs d -2 157 -0.241605 -1.141871 1 Cs d 2 + 367 -0.875621 0.185270 1 Cs d -1 369 0.185270 0.875621 1 Cs d 1 + 362 0.567632 -0.120104 1 Cs d -1 364 -0.120103 -0.567632 1 Cs d 1 + Vector 230 Occ=0.000000D+00 E= 5.517548D+00 - MO Center= 7.2D-11, -1.2D-11, -3.9D-12, r^2= 2.8D-01 + MO Center= -1.5D-10, -5.7D-12, 3.8D-10, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 1.794573 0.006335 1 Cs d 0 149 -0.005558 1.574416 1 Cs d -1 - 151 1.574416 0.005558 1 Cs d 1 363 -1.163400 -0.004107 1 Cs d 0 - 373 -1.155189 -0.004078 1 Cs d 0 144 0.003604 -1.020897 1 Cs d -1 - 146 -1.020897 -0.003604 1 Cs d 1 154 0.003577 -1.013370 1 Cs d -1 - 156 -1.013370 -0.003577 1 Cs d 1 378 0.494409 0.001745 1 Cs d 0 - - Vector 231 Occ=0.000000D+00 E= 5.517728D+00 - MO Center= 1.2D-11, -3.7D-12, -5.4D-12, r^2= 4.1D-02 + 368 0.552543 1.707404 1 Cs d 0 151 0.484783 1.497966 1 Cs d 1 + 149 -1.497915 0.484732 1 Cs d -1 363 -0.358207 -1.106889 1 Cs d 0 + 373 -0.355679 -1.099077 1 Cs d 0 146 -0.314347 -0.971324 1 Cs d 1 + 144 0.971291 -0.314314 1 Cs d -1 156 -0.312030 -0.964163 1 Cs d 1 + 154 0.964130 -0.311997 1 Cs d -1 378 0.152227 0.470394 1 Cs d 0 + + Vector 231 Occ=0.000000D+00 E= 5.517727D+00 + MO Center= -2.1D-10, -1.5D-10, 4.5D-10, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 -0.602787 1.720189 1 Cs d 0 369 0.515289 -1.470495 1 Cs d 1 - 367 -1.470495 -0.515289 1 Cs d -1 145 0.390880 -1.115465 1 Cs d 0 - 155 0.387974 -1.107172 1 Cs d 0 364 -0.334069 0.953342 1 Cs d 1 - 362 0.953342 0.334069 1 Cs d -1 374 -0.331691 0.946555 1 Cs d 1 - 372 0.946555 0.331691 1 Cs d -1 160 -0.166001 0.473721 1 Cs d 0 - + 150 -1.822713 0.005053 1 Cs d 0 369 1.558138 -0.004319 1 Cs d 1 + 367 -0.004319 -1.558138 1 Cs d -1 145 1.181947 -0.003276 1 Cs d 0 + 155 1.173160 -0.003252 1 Cs d 0 364 -1.010162 0.002800 1 Cs d 1 + 362 0.002800 1.010162 1 Cs d -1 374 -1.002970 0.002780 1 Cs d 1 + 372 0.002780 1.002970 1 Cs d -1 160 -0.501956 0.001391 1 Cs d 0 + Vector 232 Occ=0.000000D+00 E= 5.517908D+00 - MO Center= 1.1D-11, -1.3D-11, -4.1D-12, r^2= 9.5D-02 + MO Center= -3.4D-10, -1.0D-09, 1.3D-09, r^2= 9.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 366 0.033083 1.803603 1 Cs d -2 370 1.803603 -0.033083 1 Cs d 2 - 361 -0.021449 -1.169348 1 Cs d -2 365 -1.169348 0.021449 1 Cs d 2 - 371 -0.021295 -1.160949 1 Cs d -2 375 -1.160949 0.021295 1 Cs d 2 - 151 -0.913629 0.016758 1 Cs d 1 149 0.016758 0.913629 1 Cs d -1 - 146 0.592471 -0.010868 1 Cs d 1 144 -0.010868 -0.592471 1 Cs d -1 - + 370 1.280103 1.270954 1 Cs d 2 366 -1.270954 1.280103 1 Cs d -2 + 365 -0.829942 -0.824011 1 Cs d 2 361 0.824011 -0.829942 1 Cs d -2 + 375 -0.823981 -0.818092 1 Cs d 2 371 0.818092 -0.823981 1 Cs d -2 + 149 -0.643871 0.648465 1 Cs d -1 151 -0.648426 -0.643753 1 Cs d 1 + 144 0.417538 -0.420517 1 Cs d -1 146 0.420492 0.417461 1 Cs d 1 + Vector 233 Occ=0.000000D+00 E= 5.585483D+00 - MO Center= 3.1D-11, -5.3D-11, -3.7D-12, r^2= 4.6D-01 + MO Center= 8.4D-09, 3.8D-09, 7.7D-10, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 152 0.775360 -1.873886 1 Cs d 2 148 1.873886 0.775360 1 Cs d -2 - 147 -0.510447 1.233645 1 Cs d 2 143 -1.233645 -0.510447 1 Cs d -2 - 157 -0.495015 1.196349 1 Cs d 2 153 -1.196349 -0.495015 1 Cs d -2 - 162 0.211226 -0.510489 1 Cs d 2 158 0.510489 0.211226 1 Cs d -2 - 167 -0.095983 0.231970 1 Cs d 2 163 -0.231970 -0.095983 1 Cs d -2 - + 152 -0.426272 1.983187 1 Cs d 2 148 -1.982050 -0.426483 1 Cs d -2 + 147 0.280630 -1.305603 1 Cs d 2 143 1.304854 0.280769 1 Cs d -2 + 157 0.272146 -1.266131 1 Cs d 2 153 1.265405 0.272281 1 Cs d -2 + 162 -0.116126 0.540265 1 Cs d 2 158 -0.539955 -0.116184 1 Cs d -2 + 167 0.052769 -0.245501 1 Cs d 2 163 0.245360 0.052795 1 Cs d -2 + Vector 234 Occ=0.000000D+00 E= 5.585659D+00 - MO Center= 4.1D-11, -3.6D-11, -1.1D-10, r^2= 3.7D-01 + MO Center= -3.1D-10, 2.8D-10, 4.6D-10, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 149 0.053994 1.808317 1 Cs d -1 151 -1.808317 0.053994 1 Cs d 1 - 144 -0.035548 -1.190526 1 Cs d -1 146 1.190526 -0.035548 1 Cs d 1 - 154 -0.034471 -1.154464 1 Cs d -1 156 1.154464 -0.034471 1 Cs d 1 - 366 -0.027349 -0.915947 1 Cs d -2 370 -0.915947 0.027349 1 Cs d 2 - 361 0.018002 0.602896 1 Cs d -2 365 0.602896 -0.018002 1 Cs d 2 - - Vector 235 Occ=0.000000D+00 E= 5.585834D+00 - MO Center= 1.6D-11, -1.2D-11, -7.6D-12, r^2= 3.1D-02 + 149 -1.684208 0.661378 1 Cs d -1 151 -0.661223 -1.683643 1 Cs d 1 + 144 1.108817 -0.435426 1 Cs d -1 146 0.435324 1.108445 1 Cs d 1 + 154 1.075231 -0.422236 1 Cs d -1 156 0.422138 1.074870 1 Cs d 1 + 370 -0.334931 -0.853431 1 Cs d 2 366 0.852449 -0.334992 1 Cs d -2 + 365 0.220459 0.561748 1 Cs d 2 361 -0.561101 0.220499 1 Cs d -2 + + Vector 235 Occ=0.000000D+00 E= 5.585833D+00 + MO Center= -5.3D-12, 1.9D-10, 8.5D-10, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 150 -0.528617 2.145831 1 Cs d 0 145 0.348034 -1.412787 1 Cs d 0 - 155 0.337472 -1.369912 1 Cs d 0 367 1.255004 0.309165 1 Cs d -1 - 369 -0.309165 1.255004 1 Cs d 1 362 -0.826103 -0.203507 1 Cs d -1 - 364 0.203507 -0.826103 1 Cs d 1 372 -0.801276 -0.197391 1 Cs d -1 - 374 0.197391 -0.801276 1 Cs d 1 160 -0.143999 0.584541 1 Cs d 0 - + 150 2.209942 -0.010921 1 Cs d 0 145 -1.454997 0.007190 1 Cs d 0 + 155 -1.410841 0.006972 1 Cs d 0 367 -0.006324 -1.292511 1 Cs d -1 + 369 1.292487 -0.006450 1 Cs d 1 362 0.004163 0.850792 1 Cs d -1 + 364 -0.850777 0.004246 1 Cs d 1 372 0.004038 0.825223 1 Cs d -1 + 374 -0.825208 0.004118 1 Cs d 1 160 0.602006 -0.002975 1 Cs d 0 + Vector 236 Occ=0.000000D+00 E= 5.586008D+00 - MO Center= 1.8D-11, -7.6D-12, -3.1D-11, r^2= 1.8D-01 + MO Center= 1.6D-10, -1.1D-10, 3.4D-10, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 368 2.232904 0.004819 1 Cs d 0 363 -1.469861 -0.003172 1 Cs d 0 - 373 -1.425602 -0.003077 1 Cs d 0 151 -1.272667 -0.002747 1 Cs d 1 - 149 0.002747 -1.272667 1 Cs d -1 146 0.837940 0.001808 1 Cs d 1 - 144 -0.001808 0.837940 1 Cs d -1 156 0.812462 0.001753 1 Cs d 1 - 154 -0.001753 0.812462 1 Cs d -1 378 0.608466 0.001313 1 Cs d 0 - - Vector 237 Occ=0.000000D+00 E= 5.586181D+00 - MO Center= 1.1D-11, -5.3D-11, 5.8D-12, r^2= 9.0D-02 + 368 0.588031 2.154084 1 Cs d 0 363 -0.387085 -1.417976 1 Cs d 0 + 373 -0.375430 -1.375279 1 Cs d 0 151 -0.335306 -1.228128 1 Cs d 1 + 149 1.227358 -0.335004 1 Cs d -1 146 0.220769 0.808614 1 Cs d 1 + 144 -0.808108 0.220571 1 Cs d -1 156 0.214057 0.784029 1 Cs d 1 + 154 -0.783537 0.213864 1 Cs d -1 378 0.160239 0.586988 1 Cs d 0 + + Vector 237 Occ=0.000000D+00 E= 5.586180D+00 + MO Center= 9.9D-11, -2.2D-10, 2.6D-10, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 369 -1.504992 1.020726 1 Cs d 1 367 -1.020726 -1.504992 1 Cs d -1 - 364 0.990734 -0.671942 1 Cs d 1 362 0.671942 0.990734 1 Cs d -1 - 374 0.960846 -0.651672 1 Cs d 1 372 0.651672 0.960846 1 Cs d -1 - 148 -0.503848 -0.742891 1 Cs d -2 152 0.742891 -0.503848 1 Cs d 2 - 143 0.331753 0.489147 1 Cs d -2 147 -0.489147 0.331753 1 Cs d 2 - + 369 0.332474 1.787836 1 Cs d 1 367 -1.787836 0.332377 1 Cs d -1 + 364 -0.218867 -1.176930 1 Cs d 1 362 1.176930 -0.218803 1 Cs d -1 + 374 -0.212264 -1.141424 1 Cs d 1 372 1.141425 -0.212202 1 Cs d -1 + 148 -0.883785 0.163816 1 Cs d -2 152 -0.164366 -0.881230 1 Cs d 2 + 143 0.581917 -0.107863 1 Cs d -2 147 0.108224 0.580235 1 Cs d 2 + Vector 238 Occ=0.000000D+00 E= 5.586353D+00 - MO Center= 3.4D-18, -3.3D-18, 8.9D-18, r^2= 5.4D-13 + MO Center= 6.0D-12, -5.0D-12, -1.9D-12, r^2= 2.1D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 370 2.027509 0.042887 1 Cs d 2 366 0.042887 -2.027509 1 Cs d -2 - 365 -1.334757 -0.028233 1 Cs d 2 361 -0.028233 1.334757 1 Cs d -2 - 375 -1.294416 -0.027380 1 Cs d 2 371 -0.027380 1.294416 1 Cs d -2 - 380 0.552467 0.011686 1 Cs d 2 376 0.011686 -0.552467 1 Cs d -2 - 385 -0.250972 -0.005309 1 Cs d 2 381 -0.005309 0.250972 1 Cs d -2 - + 366 -2.024270 -0.125614 1 Cs d -2 370 0.125777 -2.023855 1 Cs d 2 + 361 1.332625 0.082694 1 Cs d -2 365 -0.082802 1.332352 1 Cs d 2 + 371 1.292348 0.080195 1 Cs d -2 375 -0.080299 1.292083 1 Cs d 2 + 376 -0.551585 -0.034228 1 Cs d -2 380 0.034272 -0.551471 1 Cs d 2 + 381 0.250571 0.015549 1 Cs d -2 385 -0.015569 0.250519 1 Cs d 2 + Vector 239 Occ=0.000000D+00 E= 6.276152D+00 - MO Center= 7.4D-09, -1.0D-09, -3.0D-09, r^2= 1.1D+00 + MO Center= 5.6D-09, 2.5D-09, -2.2D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 24 10.268371 4.034366 1 Cs s 23 -9.116967 -3.581988 1 Cs s - 25 -7.254829 -2.850368 1 Cs s 26 4.320164 1.697360 1 Cs s - 22 3.943131 1.549226 1 Cs s 27 -2.526788 -0.992756 1 Cs s - 28 1.448328 0.569037 1 Cs s 29 -0.789659 -0.310251 1 Cs s - 21 -0.739331 -0.290477 1 Cs s 20 0.678810 0.266699 1 Cs s - + 24 11.032477 0.000000 1 Cs s 23 -9.795393 0.000000 1 Cs s + 25 -7.794687 -0.000000 1 Cs s 26 4.641643 0.000000 1 Cs s + 22 4.236553 -0.000000 1 Cs s 27 -2.714815 -0.000000 1 Cs s + 28 1.556103 0.000000 1 Cs s 29 -0.848420 -0.000000 1 Cs s + 21 -0.794347 0.000000 1 Cs s 20 0.729323 -0.000000 1 Cs s + Vector 240 Occ=0.000000D+00 E= 6.278025D+00 - MO Center= 1.3D-16, -4.4D-17, -1.9D-16, r^2= 3.1D-14 + MO Center= 2.0D-16, -4.8D-16, 1.0D-17, r^2= 1.9D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 242 -10.458753 3.509620 1 Cs s 241 9.287038 -3.116430 1 Cs s - 243 7.388674 -2.479400 1 Cs s 244 -4.400068 1.476521 1 Cs s - 240 -4.016865 1.347930 1 Cs s 245 2.573376 -0.863542 1 Cs s - 246 -1.474723 0.494869 1 Cs s 247 0.803962 -0.269784 1 Cs s - 239 0.752975 -0.252674 1 Cs s 238 -0.691444 0.232026 1 Cs s - + 242 3.204263 -10.556309 1 Cs s 241 -2.845283 9.373664 1 Cs s + 243 -2.263678 7.457592 1 Cs s 244 1.348055 -4.441110 1 Cs s + 240 1.230653 -4.054333 1 Cs s 245 -0.788409 2.597380 1 Cs s + 246 0.451813 -1.488479 1 Cs s 247 -0.246311 0.811461 1 Cs s + 239 -0.230690 0.759999 1 Cs s 238 0.211839 -0.697894 1 Cs s + Vector 241 Occ=0.000000D+00 E= 6.918296D+00 - MO Center= -2.7D-09, -4.0D-10, -3.4D-11, r^2= 3.3D-01 + MO Center= -4.4D-09, -7.0D-10, -5.7D-11, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -0.504506 3.083066 1 Cs py 77 -3.083066 -0.504506 1 Cs px - 297 3.075925 0.503338 1 Cs pz 75 0.416492 -2.545206 1 Cs py - 74 2.545206 0.416492 1 Cs px 294 -2.539062 -0.415486 1 Cs pz - 81 0.346974 -2.120376 1 Cs py 80 2.120376 0.346974 1 Cs px - 300 -2.115650 -0.346200 1 Cs pz 84 -0.201703 1.232621 1 Cs py - + 78 1.118026 -2.917162 1 Cs py 77 2.917162 1.118026 1 Cs px + 297 -2.910406 -1.115437 1 Cs pz 75 -0.922980 2.408245 1 Cs py + 74 -2.408245 -0.922980 1 Cs px 294 2.402432 0.920752 1 Cs pz + 81 -0.768922 2.006277 1 Cs py 80 -2.006277 -0.768922 1 Cs px + 300 2.001804 0.767208 1 Cs pz 84 0.446991 -1.166293 1 Cs py + Vector 242 Occ=0.000000D+00 E= 6.918577D+00 - MO Center= 8.5D-12, 3.3D-11, 2.5D-09, r^2= 2.9D-01 + MO Center= 1.8D-11, -5.9D-11, 1.6D-09, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 -2.955138 -1.020828 1 Cs pz 296 1.018461 -2.948286 1 Cs py - 295 -2.948286 -1.018461 1 Cs px 76 2.439677 0.842766 1 Cs pz - 293 -0.840730 2.433781 1 Cs py 292 2.433781 0.840730 1 Cs px - 82 2.032346 0.702057 1 Cs pz 299 -0.700490 2.027809 1 Cs py - 298 2.027809 0.700490 1 Cs px 85 -1.181436 -0.408117 1 Cs pz - + 79 -2.537159 -1.826952 1 Cs pz 296 1.822716 -2.531276 1 Cs py + 295 -2.531276 -1.822716 1 Cs px 76 2.094606 1.508280 1 Cs pz + 293 -1.504635 2.089544 1 Cs py 292 2.089544 1.504635 1 Cs px + 82 1.744888 1.256455 1 Cs pz 299 -1.253651 1.740993 1 Cs py + 298 1.740993 1.253651 1 Cs px 85 -1.014332 -0.730398 1 Cs pz + Vector 243 Occ=0.000000D+00 E= 7.285453D+00 - MO Center= -4.7D-10, 9.8D-11, 9.1D-11, r^2= 4.7D-01 + MO Center= -7.8D-10, -3.2D-10, 1.4D-10, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 1.115392 -3.703628 1 Cs py 77 -3.703628 -1.115392 1 Cs px - 75 -0.959829 3.187086 1 Cs py 74 3.187086 0.959829 1 Cs px - 81 -0.745167 2.474306 1 Cs py 80 2.474306 0.745167 1 Cs px - 84 0.428228 -1.421920 1 Cs py 83 -1.421920 -0.428228 1 Cs px - 72 0.331261 -1.099943 1 Cs py 71 -1.099943 -0.331261 1 Cs px - + 77 -3.757362 0.918256 1 Cs px 78 -0.918257 -3.757362 1 Cs py + 74 3.233325 -0.790187 1 Cs px 75 0.790188 3.233325 1 Cs py + 80 2.510204 -0.613465 1 Cs px 81 0.613465 2.510204 1 Cs py + 83 -1.442550 0.352543 1 Cs px 84 -0.352543 -1.442549 1 Cs py + 71 -1.115902 0.272714 1 Cs px 72 -0.272714 -1.115902 1 Cs py + Vector 244 Occ=0.000000D+00 E= 7.285736D+00 - MO Center= 5.6D-11, -3.8D-11, 7.7D-10, r^2= 5.5D-01 + MO Center= -1.5D-10, -4.5D-11, 1.6D-09, r^2= 6.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 79 -4.207605 -1.487907 1 Cs pz 76 3.620884 1.280429 1 Cs pz - 82 2.810941 0.994014 1 Cs pz 296 -0.745636 2.108562 1 Cs py - 295 2.108562 0.745636 1 Cs px 293 0.641607 -1.814380 1 Cs py - 292 -1.814380 -0.641607 1 Cs px 85 -1.615362 -0.571230 1 Cs pz - 299 0.498166 -1.408749 1 Cs py 298 -1.408749 -0.498166 1 Cs px - + 79 4.379579 0.858541 1 Cs pz 76 -3.768877 -0.738824 1 Cs pz + 82 -2.925831 -0.573559 1 Cs pz 296 0.430241 -2.194744 1 Cs py + 295 -2.194743 -0.430242 1 Cs px 293 -0.370215 1.888538 1 Cs py + 292 1.888537 0.370216 1 Cs px 85 1.681386 0.329607 1 Cs pz + 299 -0.287448 1.466328 1 Cs py 298 1.466327 0.287449 1 Cs px + Vector 245 Occ=0.000000D+00 E= 7.286018D+00 - MO Center= 9.2D-10, 4.8D-10, 3.5D-11, r^2= 1.6D-01 + MO Center= -3.0D-10, -3.2D-10, 5.5D-11, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 297 3.972099 2.049447 1 Cs pz 294 -3.418024 -1.763566 1 Cs pz - 300 -2.653739 -1.369225 1 Cs pz 77 1.981572 1.022413 1 Cs px - 78 1.022413 -1.981572 1 Cs py 74 -1.705307 -0.879871 1 Cs px - 75 -0.879871 1.705307 1 Cs py 303 1.525159 0.786922 1 Cs pz - 80 -1.323785 -0.683021 1 Cs px 81 -0.683021 1.323785 1 Cs py - + 297 -2.751171 -3.522621 1 Cs pz 294 2.367405 3.031245 1 Cs pz + 300 1.838043 2.353445 1 Cs pz 78 -1.757340 1.372484 1 Cs py + 77 -1.372484 -1.757340 1 Cs px 75 1.512337 -1.181137 1 Cs py + 74 1.181136 1.512337 1 Cs px 303 -1.056362 -1.352574 1 Cs pz + 81 1.173987 -0.916886 1 Cs py 80 0.916885 1.173988 1 Cs px + Vector 246 Occ=0.000000D+00 E= 7.286300D+00 - MO Center= 2.2D-18, -2.6D-18, -2.6D-18, r^2= 5.3D-15 + MO Center= 3.4D-17, -1.3D-16, 7.1D-17, r^2= 5.4D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 295 -3.848639 -0.385726 1 Cs px 296 -0.385726 3.848639 1 Cs py - 292 3.311886 0.331931 1 Cs px 293 0.331931 -3.311886 1 Cs py - 298 2.571202 0.257696 1 Cs px 299 0.257696 -2.571202 1 Cs py - 301 -1.477711 -0.148102 1 Cs px 302 -0.148102 1.477711 1 Cs py - 289 -1.142993 -0.114555 1 Cs px 290 -0.114555 1.142993 1 Cs py - + 295 -0.840683 3.775455 1 Cs px 296 3.775454 0.840683 1 Cs py + 292 0.723437 -3.248909 1 Cs px 293 -3.248908 -0.723436 1 Cs py + 298 0.561644 -2.522309 1 Cs px 299 -2.522309 -0.561644 1 Cs py + 301 -0.322786 1.449612 1 Cs px 302 1.449612 0.322786 1 Cs py + 289 -0.249671 1.121259 1 Cs px 290 1.121259 0.249671 1 Cs py + Vector 247 Occ=0.000000D+00 E= 1.711808D+01 - MO Center= -2.9D-11, -7.5D-11, -1.1D-12, r^2= 1.4D-01 + MO Center= 4.6D-11, 1.4D-11, 3.2D-12, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -2.347216 -0.472739 1 Cs d 2 143 -0.472739 2.347216 1 Cs d -2 - 142 1.983572 0.399500 1 Cs d 2 138 0.399500 -1.983572 1 Cs d -2 - 152 1.467759 0.295613 1 Cs d 2 148 0.295613 -1.467759 1 Cs d -2 - 362 0.236025 -1.171898 1 Cs d -1 364 -1.171898 -0.236025 1 Cs d 1 - 357 -0.199455 0.990322 1 Cs d -1 359 0.990322 0.199455 1 Cs d 1 - + 147 -0.789336 2.260499 1 Cs d 2 143 2.260499 0.789336 1 Cs d -2 + 138 -1.910289 -0.667047 1 Cs d -2 142 0.667047 -1.910289 1 Cs d 2 + 152 0.493587 -1.413533 1 Cs d 2 148 -1.413533 -0.493587 1 Cs d -2 + 364 -0.394495 1.128603 1 Cs d 1 362 -1.128601 -0.393691 1 Cs d -1 + 359 0.333371 -0.953736 1 Cs d 1 357 0.953734 0.332692 1 Cs d -1 + Vector 248 Occ=0.000000D+00 E= 1.711814D+01 - MO Center= -5.6D-12, -1.2D-12, 3.0D-12, r^2= 1.0D-01 + MO Center= 6.9D-12, 2.3D-11, -3.2D-10, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 2.391550 -0.005541 1 Cs d 0 144 0.004806 2.074167 1 Cs d -1 - 146 2.074167 -0.004806 1 Cs d 1 358 -2.021005 0.004682 1 Cs d 0 - 139 -0.004061 -1.752830 1 Cs d -1 141 -1.752830 0.004061 1 Cs d 1 - 368 -1.495508 0.003465 1 Cs d 0 149 -0.003005 -1.297014 1 Cs d -1 - 151 -1.297014 0.003005 1 Cs d 1 373 0.621741 -0.001441 1 Cs d 0 - + 363 0.771121 2.263814 1 Cs d 0 144 -1.963385 0.668787 1 Cs d -1 + 146 0.668784 1.963381 1 Cs d 1 358 -0.651644 -1.913061 1 Cs d 0 + 139 1.659211 -0.565176 1 Cs d -1 141 -0.565174 -1.659208 1 Cs d 1 + 368 -0.482205 -1.415631 1 Cs d 0 149 1.227740 -0.418204 1 Cs d -1 + 151 -0.418203 -1.227738 1 Cs d 1 373 0.200471 0.588533 1 Cs d 0 + Vector 249 Occ=0.000000D+00 E= 1.711819D+01 - MO Center= -7.9D-12, -8.2D-12, -7.7D-12, r^2= 9.1D-02 + MO Center= -4.3D-09, -1.5D-09, -2.8D-09, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 1.942238 1.402613 1 Cs d 0 364 -1.679574 -1.212926 1 Cs d 1 - 362 -1.212926 1.679574 1 Cs d -1 140 -1.641345 -1.185319 1 Cs d 0 - 359 1.419346 1.025000 1 Cs d 1 357 1.025000 -1.419346 1 Cs d -1 - 150 -1.214515 -0.877078 1 Cs d 0 369 1.050287 0.758478 1 Cs d 1 - 367 0.758478 -1.050287 1 Cs d -1 155 0.504912 0.364629 1 Cs d 0 - + 145 2.395734 -0.001756 1 Cs d 0 362 0.001736 2.071820 1 Cs d -1 + 364 -2.071660 0.001301 1 Cs d 1 140 -2.024585 0.001484 1 Cs d 0 + 357 -0.001467 -1.750819 1 Cs d -1 359 1.750684 -0.001099 1 Cs d 1 + 150 -1.498094 0.001098 1 Cs d 0 367 -0.001086 -1.295570 1 Cs d -1 + 369 1.295470 -0.000813 1 Cs d 1 155 0.622804 -0.000456 1 Cs d 0 + Vector 250 Occ=0.000000D+00 E= 1.711825D+01 - MO Center= -1.7D-13, -8.6D-13, -1.8D-12, r^2= 3.5D-02 + MO Center= -1.8D-13, 3.5D-13, -5.3D-11, r^2= 3.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 365 2.392571 -0.042722 1 Cs d 2 361 0.042722 2.392571 1 Cs d -2 - 360 -2.021880 0.036103 1 Cs d 2 356 -0.036103 -2.021880 1 Cs d -2 - 370 -1.496143 0.026715 1 Cs d 2 366 -0.026715 -1.496143 1 Cs d -2 - 146 -1.198034 0.021392 1 Cs d 1 144 0.021392 1.198034 1 Cs d -1 - 141 1.012437 -0.018078 1 Cs d 1 139 -0.018078 -1.012437 1 Cs d -1 - + 361 -2.085316 1.173744 1 Cs d -2 365 1.173744 2.085316 1 Cs d 2 + 356 1.762229 -0.991891 1 Cs d -2 360 -0.991891 -1.762229 1 Cs d 2 + 366 1.304007 -0.733975 1 Cs d -2 370 -0.733975 -1.304007 1 Cs d 2 + 144 -1.044184 0.587731 1 Cs d -1 146 -0.587728 -1.044179 1 Cs d 1 + 139 0.882421 -0.496681 1 Cs d -1 141 0.496679 0.882417 1 Cs d 1 + Vector 251 Occ=0.000000D+00 E= 1.730339D+01 - MO Center= 1.6D-11, 7.3D-11, -8.8D-13, r^2= 1.7D-01 + MO Center= 1.5D-11, -2.1D-10, 3.2D-12, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 0.824766 -2.545328 1 Cs d 2 143 2.545328 0.824766 1 Cs d -2 - 142 -0.703814 2.172055 1 Cs d 2 138 -2.172055 -0.703814 1 Cs d -2 - 152 -0.513229 1.583888 1 Cs d 2 148 -1.583888 -0.513229 1 Cs d -2 - 157 0.212963 -0.657228 1 Cs d 2 153 0.657228 0.212963 1 Cs d -2 - 137 0.207515 -0.640415 1 Cs d 2 133 0.640415 0.207515 1 Cs d -2 - + 143 -0.341533 2.653731 1 Cs d -2 147 2.653731 0.341533 1 Cs d 2 + 138 0.291447 -2.264561 1 Cs d -2 142 -2.264560 -0.291447 1 Cs d 2 + 148 0.212527 -1.651344 1 Cs d -2 152 -1.651344 -0.212527 1 Cs d 2 + 153 -0.088187 0.685219 1 Cs d -2 157 0.685219 0.088187 1 Cs d 2 + 133 -0.085931 0.667690 1 Cs d -2 137 0.667690 0.085931 1 Cs d 2 + Vector 252 Occ=0.000000D+00 E= 1.730344D+01 - MO Center= 1.6D-11, -2.4D-12, -2.9D-11, r^2= 1.4D-01 + MO Center= 3.4D-12, -8.3D-12, 1.0D-10, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.028563 2.392275 1 Cs d -1 146 -2.392275 0.028563 1 Cs d 1 - 139 -0.024374 -2.041453 1 Cs d -1 141 2.041453 -0.024374 1 Cs d 1 - 149 -0.017774 -1.488645 1 Cs d -1 151 1.488645 -0.017774 1 Cs d 1 - 365 -1.197889 0.014302 1 Cs d 2 361 -0.014302 -1.197889 1 Cs d -2 - 360 1.022203 -0.012205 1 Cs d 2 356 0.012205 1.022203 1 Cs d -2 - + 146 0.413848 2.356378 1 Cs d 1 144 2.356378 -0.413849 1 Cs d -1 + 141 -0.353158 -2.010821 1 Cs d 1 139 -2.010820 0.353159 1 Cs d -1 + 151 -0.257526 -1.466308 1 Cs d 1 149 -1.466307 0.257526 1 Cs d -1 + 361 -1.179914 0.207228 1 Cs d -2 365 0.207226 1.179914 1 Cs d 2 + 356 1.006864 -0.176835 1 Cs d -2 360 -0.176834 -1.006864 1 Cs d 2 + Vector 253 Occ=0.000000D+00 E= 1.730349D+01 - MO Center= -2.0D-11, 1.8D-11, -1.8D-11, r^2= 1.0D-01 + MO Center= 7.4D-12, 6.6D-12, 7.5D-13, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 145 -2.080448 -2.062137 1 Cs d 0 140 1.775360 1.759734 1 Cs d 0 - 150 1.294602 1.283208 1 Cs d 0 362 -1.192318 1.202905 1 Cs d -1 - 364 -1.202905 -1.192318 1 Cs d 1 357 1.017452 -1.026486 1 Cs d -1 - 359 1.026486 1.017452 1 Cs d 1 367 0.741958 -0.748546 1 Cs d -1 - 369 0.748546 0.741958 1 Cs d 1 155 -0.537190 -0.532462 1 Cs d 0 - + 145 -2.929113 0.030525 1 Cs d 0 140 2.499572 -0.026048 1 Cs d 0 + 150 1.822701 -0.018995 1 Cs d 0 364 -1.694104 0.017484 1 Cs d 1 + 362 0.017815 1.693094 1 Cs d -1 359 1.445645 -0.014920 1 Cs d 1 + 357 -0.015202 -1.444784 1 Cs d -1 369 1.054210 -0.010880 1 Cs d 1 + 367 -0.011086 -1.053582 1 Cs d -1 155 -0.756323 0.007882 1 Cs d 0 + Vector 254 Occ=0.000000D+00 E= 1.730355D+01 - MO Center= -5.2D-11, -7.5D-13, -9.7D-12, r^2= 6.8D-02 + MO Center= 3.6D-12, -6.4D-12, 7.7D-11, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 363 -2.932706 0.002653 1 Cs d 0 358 2.502600 -0.002264 1 Cs d 0 - 368 1.824968 -0.001651 1 Cs d 0 146 1.690726 -0.001529 1 Cs d 1 - 144 0.001529 1.690726 1 Cs d -1 141 -1.442792 0.001305 1 Cs d 1 - 139 -0.001305 -1.442792 1 Cs d -1 151 -1.052088 0.000952 1 Cs d 1 - 149 -0.000952 -1.052088 1 Cs d -1 373 -0.757276 0.000685 1 Cs d 0 - + 363 -1.046519 2.739625 1 Cs d 0 358 0.893038 -2.337836 1 Cs d 0 + 368 0.651229 -1.704817 1 Cs d 0 146 0.603325 -1.579417 1 Cs d 1 + 144 1.579409 0.603326 1 Cs d -1 141 -0.514852 1.347806 1 Cs d 1 + 139 -1.347800 -0.514852 1 Cs d -1 151 -0.375431 0.982824 1 Cs d 1 + 149 -0.982819 -0.375431 1 Cs d -1 373 -0.270230 0.707419 1 Cs d 0 + Vector 255 Occ=0.000000D+00 E= 1.730360D+01 - MO Center= -2.8D-11, -7.5D-12, 2.1D-13, r^2= 3.4D-02 + MO Center= 1.3D-11, -3.2D-11, 7.1D-13, r^2= 3.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 364 1.674378 1.710835 1 Cs d 1 362 -1.710835 1.674378 1 Cs d -1 - 359 -1.428821 -1.459931 1 Cs d 1 357 1.459931 -1.428821 1 Cs d -1 - 369 -1.041932 -1.064619 1 Cs d 1 367 1.064619 -1.041932 1 Cs d -1 - 143 -0.854169 0.835967 1 Cs d -2 147 -0.835967 -0.854169 1 Cs d 2 - 138 0.728913 -0.713380 1 Cs d -2 142 0.713380 0.728913 1 Cs d 2 - + 362 0.743798 -2.275732 1 Cs d -1 364 -2.274986 -0.743807 1 Cs d 1 + 357 -0.634716 1.941982 1 Cs d -1 359 1.941345 0.634723 1 Cs d 1 + 367 -0.462851 1.416143 1 Cs d -1 369 1.415679 0.462856 1 Cs d 1 + 147 1.136019 0.371359 1 Cs d 2 143 0.371358 -1.136018 1 Cs d -2 + 142 -0.969432 -0.316902 1 Cs d 2 138 -0.316902 0.969432 1 Cs d -2 + Vector 256 Occ=0.000000D+00 E= 1.730366D+01 - MO Center= -3.4D-19, -1.4D-19, 6.1D-19, r^2= 1.4D-16 + MO Center= -1.8D-15, -9.8D-15, 2.4D-16, r^2= 4.1D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 361 0.001747 -2.675620 1 Cs d -2 365 2.675620 0.001747 1 Cs d 2 - 356 -0.001491 2.283231 1 Cs d -2 360 -2.283231 -0.001491 1 Cs d 2 - 366 -0.001087 1.664984 1 Cs d -2 370 -1.664983 -0.001087 1 Cs d 2 - 371 0.000451 -0.690890 1 Cs d -2 375 0.690890 0.000451 1 Cs d 2 - 351 0.000440 -0.673189 1 Cs d -2 355 0.673189 0.000440 1 Cs d 2 - + 361 0.988675 -2.486256 1 Cs d -2 365 2.486256 0.988676 1 Cs d 2 + 356 -0.843683 2.121638 1 Cs d -2 360 -2.121637 -0.843683 1 Cs d 2 + 366 -0.615232 1.547146 1 Cs d -2 370 -1.547146 -0.615233 1 Cs d 2 + 371 0.255292 -0.641993 1 Cs d -2 375 0.641993 0.255293 1 Cs d 2 + 351 0.248752 -0.625544 1 Cs d -2 355 0.625544 0.248752 1 Cs d 2 + Vector 257 Occ=0.000000D+00 E= 2.373866D+01 - MO Center= 1.0D-08, -6.0D-09, -1.6D-11, r^2= 1.1D-01 + MO Center= 1.3D-09, 2.8D-09, 2.8D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 3.849513 -2.286098 1 Cs px 72 -2.286098 -3.849513 1 Cs py - 291 -3.848417 2.285447 1 Cs pz 74 -3.756154 2.230656 1 Cs px - 75 2.230656 3.756154 1 Cs py 294 3.755130 -2.230048 1 Cs pz - 77 2.244261 -1.332793 1 Cs px 78 -1.332793 -2.244261 1 Cs py - 297 -2.243670 1.332441 1 Cs pz 68 -2.034528 1.208239 1 Cs px - + 72 -4.042682 1.923985 1 Cs py 71 -1.923985 -4.042682 1 Cs px + 291 1.923437 4.041531 1 Cs pz 75 3.944638 -1.877324 1 Cs py + 74 1.877324 3.944638 1 Cs px 294 -1.876812 -3.943563 1 Cs pz + 78 -2.356879 1.121681 1 Cs py 77 -1.121681 -2.356879 1 Cs px + 297 1.121385 2.356258 1 Cs pz 69 2.136621 -1.016856 1 Cs py + Vector 258 Occ=0.000000D+00 E= 2.373876D+01 - MO Center= -4.1D-12, 2.2D-11, 2.3D-10, r^2= 1.0D-01 + MO Center= -1.5D-11, -6.3D-13, 4.3D-09, r^2= 8.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -4.390029 -0.881166 1 Cs pz 289 -4.388777 -0.880915 1 Cs px - 290 0.880915 -4.388777 1 Cs py 76 4.283548 0.859793 1 Cs pz - 292 4.282380 0.859558 1 Cs px 293 -0.859558 4.282380 1 Cs py - 79 -2.559370 -0.513716 1 Cs pz 295 -2.558695 -0.513581 1 Cs px - 296 0.513581 -2.558695 1 Cs py 70 2.320210 0.465712 1 Cs pz - + 73 4.014208 -1.983668 1 Cs pz 290 1.983103 4.013064 1 Cs py + 289 4.013064 -1.983103 1 Cs px 76 -3.916843 1.935554 1 Cs pz + 293 -1.935026 -3.915775 1 Cs py 292 -3.915775 1.935026 1 Cs px + 79 2.340268 -1.156471 1 Cs pz 296 1.156166 2.339650 1 Cs py + 295 2.339650 -1.156166 1 Cs px 70 -2.121582 1.048405 1 Cs pz + Vector 259 Occ=0.000000D+00 E= 2.409605D+01 - MO Center= 8.1D-10, 1.4D-08, -6.6D-09, r^2= 3.8D-01 + MO Center= -4.3D-10, -2.0D-09, 8.5D-10, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 -16.038058 2.402126 1 Cs s 23 14.329570 -2.146234 1 Cs s - 21 10.597061 -1.587192 1 Cs s 24 -8.638050 1.293778 1 Cs s - 25 4.205662 -0.629910 1 Cs s 20 -3.357644 0.502896 1 Cs s - 26 -2.199092 0.329373 1 Cs s 27 1.267660 -0.189866 1 Cs s - 28 -0.733654 0.109884 1 Cs s 19 0.731670 -0.109587 1 Cs s - + 22 16.216905 0.000000 1 Cs s 23 -14.489366 -0.000000 1 Cs s + 21 -10.715233 -0.000000 1 Cs s 24 8.734377 0.000000 1 Cs s + 25 -4.252561 -0.000000 1 Cs s 20 3.395086 0.000000 1 Cs s + 26 2.223615 -0.000000 1 Cs s 27 -1.281796 0.000000 1 Cs s + 28 0.741836 -0.000000 1 Cs s 19 -0.739829 -0.000000 1 Cs s + Vector 260 Occ=0.000000D+00 E= 2.409696D+01 - MO Center= 2.5D-18, -2.1D-18, 5.4D-17, r^2= 3.2D-16 + MO Center= 2.5D-11, 7.9D-12, 1.2D-12, r^2= 2.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 240 12.328319 -10.535674 1 Cs s 241 -11.014878 9.413219 1 Cs s - 239 -8.145984 6.961487 1 Cs s 242 6.639887 -5.674390 1 Cs s - 243 -3.232828 2.762747 1 Cs s 238 2.581040 -2.205735 1 Cs s - 244 1.690441 -1.444637 1 Cs s 245 -0.974440 0.832748 1 Cs s - 246 0.563927 -0.481927 1 Cs s 237 -0.562425 0.480644 1 Cs s - + 240 8.883962 -13.566930 1 Cs s 241 -7.937478 12.121529 1 Cs s + 239 -5.870113 8.964401 1 Cs s 242 4.784797 -7.306988 1 Cs s + 243 -2.329622 3.557626 1 Cs s 238 1.859935 -2.840354 1 Cs s + 244 1.218156 -1.860278 1 Cs s 245 -0.702195 1.072341 1 Cs s + 246 0.406374 -0.620584 1 Cs s 237 -0.405292 0.618932 1 Cs s + Vector 261 Occ=0.000000D+00 E= 2.487602D+01 - MO Center= -2.2D-09, 1.7D-09, 2.4D-11, r^2= 1.5D-01 + MO Center= 2.0D-09, 1.6D-09, -1.3D-12, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 -4.306545 -3.616315 1 Cs px 72 3.616315 -4.306545 1 Cs py - 74 4.082185 3.427915 1 Cs px 75 -3.427915 4.082185 1 Cs py - 77 -2.399538 -2.014953 1 Cs px 78 2.014953 -2.399538 1 Cs py - 68 2.379204 1.997878 1 Cs px 69 -1.997878 2.379204 1 Cs py - 80 1.067130 0.896096 1 Cs px 81 -0.896096 1.067130 1 Cs py - + 71 4.883254 -2.788887 1 Cs px 72 2.788887 4.883254 1 Cs py + 74 -4.628850 2.643594 1 Cs px 75 -2.643593 -4.628850 1 Cs py + 77 2.720871 -1.553923 1 Cs px 78 1.553923 2.720871 1 Cs py + 68 -2.697815 1.540755 1 Cs px 69 -1.540755 -2.697815 1 Cs py + 80 -1.210034 0.691065 1 Cs px 81 -0.691065 -1.210034 1 Cs py + Vector 262 Occ=0.000000D+00 E= 2.487612D+01 - MO Center= 6.4D-11, -2.8D-11, 6.5D-09, r^2= 2.0D-01 + MO Center= -4.2D-12, -1.8D-11, -1.8D-09, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -6.370097 -1.256848 1 Cs pz 76 6.038217 1.191366 1 Cs pz - 79 -3.549303 -0.700293 1 Cs pz 70 3.519253 0.694364 1 Cs pz - 289 3.185910 0.628594 1 Cs px 290 -0.628594 3.185910 1 Cs py - 292 -3.019956 -0.595850 1 Cs px 293 0.595850 -3.019956 1 Cs py - 295 1.775164 0.350247 1 Cs px 296 -0.350247 1.775164 1 Cs py - + 73 -5.795520 2.927414 1 Cs pz 76 5.493575 -2.774897 1 Cs pz + 79 -3.229159 1.631102 1 Cs pz 70 3.201820 -1.617293 1 Cs pz + 290 1.464104 2.898545 1 Cs py 289 2.898542 -1.464102 1 Cs px + 293 -1.387839 -2.747560 1 Cs py 292 -2.747557 1.387837 1 Cs px + 296 0.815787 1.615046 1 Cs py 295 1.615045 -0.815786 1 Cs px + Vector 263 Occ=0.000000D+00 E= 2.487623D+01 - MO Center= -3.1D-09, 2.2D-09, 5.7D-12, r^2= 5.1D-02 + MO Center= -3.8D-10, -1.1D-09, 6.3D-12, r^2= 5.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 291 -5.358089 3.669315 1 Cs pz 294 5.078974 -3.478172 1 Cs pz - 297 -2.985473 2.044505 1 Cs pz 288 2.960126 -2.027147 1 Cs pz - 72 1.834162 2.678321 1 Cs py 71 -2.678321 1.834162 1 Cs px - 75 -1.738598 -2.538775 1 Cs py 74 2.538775 -1.738598 1 Cs px - 78 1.021958 1.492306 1 Cs py 77 -1.492306 1.021958 1 Cs px - + 291 -1.712179 -6.264298 1 Cs pz 294 1.622987 5.937977 1 Cs pz + 297 -0.954009 -3.490404 1 Cs pz 288 0.945909 3.460770 1 Cs pz + 72 -3.131303 0.855858 1 Cs py 71 -0.855858 -3.131303 1 Cs px + 75 2.968156 -0.811266 1 Cs py 74 0.811266 2.968156 1 Cs px + 78 -1.744698 0.476867 1 Cs py 77 -0.476867 -1.744698 1 Cs px + Vector 264 Occ=0.000000D+00 E= 2.487633D+01 - MO Center= -4.8D-18, 2.7D-17, -1.6D-16, r^2= 1.7D-15 + MO Center= 3.8D-17, -6.1D-16, 2.4D-15, r^2= 5.1D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 290 -1.881065 -5.299588 1 Cs py 289 5.299588 -1.881065 1 Cs px - 293 1.783072 5.023508 1 Cs py 292 -5.023508 1.783072 1 Cs px - 296 -1.048107 -2.952865 1 Cs py 295 2.952865 -1.048107 1 Cs px - 287 1.039216 2.927818 1 Cs py 286 -2.927818 1.039216 1 Cs px - 299 0.466117 1.313206 1 Cs py 298 -1.313206 0.466117 1 Cs px - + 289 5.479613 -1.264077 1 Cs px 290 -1.264077 -5.479611 1 Cs py + 292 -5.194155 1.198226 1 Cs px 293 1.198225 5.194153 1 Cs py + 295 3.053173 -0.704328 1 Cs px 296 -0.704328 -3.053172 1 Cs py + 286 -3.027275 0.698354 1 Cs px 287 0.698354 3.027274 1 Cs py + 298 -1.357815 0.313231 1 Cs px 299 0.313231 1.357815 1 Cs py + Vector 265 Occ=0.000000D+00 E= 4.806728D+01 - MO Center= 7.5D-13, -2.8D-11, -1.5D-13, r^2= 5.3D-02 + MO Center= -2.1D-12, -2.3D-12, 8.2D-14, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 -1.918165 1.900762 1 Cs d 2 138 1.900762 1.918165 1 Cs d -2 - 137 1.874888 -1.857878 1 Cs d 2 133 -1.857878 -1.874888 1 Cs d -2 - 147 1.229202 -1.218051 1 Cs d 2 143 -1.218051 -1.229202 1 Cs d -2 - 359 -0.958869 0.950170 1 Cs d 1 357 -0.950170 -0.958869 1 Cs d -1 - 354 0.937232 -0.928729 1 Cs d 1 352 0.928729 0.937231 1 Cs d -1 - + 138 1.609362 2.168430 1 Cs d -2 142 -2.168430 1.609362 1 Cs d 2 + 133 -1.573052 -2.119506 1 Cs d -2 137 2.119506 -1.573052 1 Cs d 2 + 143 -1.031315 -1.389578 1 Cs d -2 147 1.389578 -1.031315 1 Cs d 2 + 357 -0.804513 -1.093474 1 Cs d -1 359 -1.074473 0.804490 1 Cs d 1 + 352 0.786359 1.068799 1 Cs d -1 354 1.050227 -0.786337 1 Cs d 1 + Vector 266 Occ=0.000000D+00 E= 4.806730D+01 - MO Center= 7.0D-12, -2.1D-13, 8.6D-12, r^2= 4.0D-02 + MO Center= -6.4D-13, 2.6D-12, -2.5D-13, r^2= 4.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 -2.699938 0.000477 1 Cs d 0 353 2.639013 -0.000466 1 Cs d 0 - 141 -2.338735 0.000413 1 Cs d 1 139 -0.000413 -2.338735 1 Cs d -1 - 136 2.285970 -0.000404 1 Cs d 1 134 0.000404 2.285970 1 Cs d -1 - 363 1.730184 -0.000306 1 Cs d 0 146 1.498713 -0.000265 1 Cs d 1 - 144 0.000265 1.498713 1 Cs d -1 348 -1.137104 0.000201 1 Cs d 0 - + 358 -0.691117 2.609932 1 Cs d 0 353 0.675522 -2.551038 1 Cs d 0 + 139 -2.260780 -0.598639 1 Cs d -1 141 -0.598677 2.260762 1 Cs d 1 + 134 2.209773 0.585133 1 Cs d -1 136 0.585170 -2.209756 1 Cs d 1 + 363 0.442884 -1.672506 1 Cs d 0 144 1.448758 0.383621 1 Cs d -1 + 146 0.383645 -1.448746 1 Cs d 1 348 -0.291071 1.099198 1 Cs d 0 + Vector 267 Occ=0.000000D+00 E= 4.806732D+01 - MO Center= 3.7D-12, 2.2D-13, -2.6D-13, r^2= 9.0D-03 + MO Center= -2.2D-13, -1.9D-13, -9.5D-12, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 -1.108607 2.462632 1 Cs d 0 135 1.083596 -2.407073 1 Cs d 0 - 357 -2.132227 -0.959868 1 Cs d -1 359 0.959868 -2.132227 1 Cs d 1 - 352 2.084114 0.938209 1 Cs d -1 354 -0.938209 2.084114 1 Cs d 1 - 145 0.710420 -1.578109 1 Cs d 0 362 1.366382 0.615106 1 Cs d -1 - 364 -0.615106 1.366382 1 Cs d 1 130 -0.466905 1.037171 1 Cs d 0 - + 140 -2.700556 0.003234 1 Cs d 0 135 2.639628 -0.003161 1 Cs d 0 + 359 2.342633 -0.006069 1 Cs d 1 357 0.000469 -2.333824 1 Cs d -1 + 354 -2.289772 0.005932 1 Cs d 1 352 -0.000458 2.281162 1 Cs d -1 + 145 1.730575 -0.002072 1 Cs d 0 364 -1.501215 0.003889 1 Cs d 1 + 362 -0.000300 1.495570 1 Cs d -1 130 -1.137376 0.001362 1 Cs d 0 + Vector 268 Occ=0.000000D+00 E= 4.806734D+01 - MO Center= 2.0D-12, -1.2D-13, -1.5D-12, r^2= 1.3D-02 + MO Center= -5.8D-13, 2.4D-13, -2.0D-13, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 360 2.700180 -0.002108 1 Cs d 2 356 0.002108 2.700180 1 Cs d -2 - 355 -2.639252 0.002061 1 Cs d 2 351 -0.002061 -2.639252 1 Cs d -2 - 365 -1.730339 0.001351 1 Cs d 2 361 -0.001351 -1.730339 1 Cs d -2 - 139 0.001054 1.350391 1 Cs d -1 141 -1.350391 0.001054 1 Cs d 1 - 134 -0.001031 -1.319925 1 Cs d -1 136 1.319925 -0.001031 1 Cs d 1 - + 356 0.986926 -2.513323 1 Cs d -2 360 -2.513323 -0.986926 1 Cs d 2 + 351 -0.964656 2.456611 1 Cs d -2 355 2.456611 0.964656 1 Cs d 2 + 361 -0.632445 1.610597 1 Cs d -2 365 1.610597 0.632445 1 Cs d 2 + 139 0.493603 -1.256931 1 Cs d -1 141 1.256952 0.493543 1 Cs d 1 + 134 -0.482467 1.228574 1 Cs d -1 136 -1.228594 -0.482408 1 Cs d 1 + Vector 269 Occ=0.000000D+00 E= 4.854880D+01 - MO Center= 1.5D-11, 2.2D-11, -1.3D-13, r^2= 6.6D-02 + MO Center= -2.2D-12, 1.7D-12, 5.6D-14, r^2= 6.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 0.309555 2.997477 1 Cs d 2 138 -2.997477 0.309555 1 Cs d -2 - 137 -0.304653 -2.950007 1 Cs d 2 133 2.950007 -0.304653 1 Cs d -2 - 147 -0.197705 -1.914417 1 Cs d 2 143 1.914417 -0.197705 1 Cs d -2 - 132 0.133080 1.288635 1 Cs d 2 128 -1.288635 0.133080 1 Cs d -2 - 152 0.093679 0.907110 1 Cs d 2 148 -0.907110 0.093679 1 Cs d -2 - + 138 -1.058136 2.821533 1 Cs d -2 142 2.821507 1.058122 1 Cs d 2 + 133 1.041378 -2.776850 1 Cs d -2 137 -2.776824 -1.041365 1 Cs d 2 + 143 0.675806 -1.802046 1 Cs d -2 147 -1.802029 -0.675797 1 Cs d 2 + 128 -0.454900 1.212996 1 Cs d -2 132 1.212985 0.454894 1 Cs d 2 + 148 -0.320218 0.853865 1 Cs d -2 152 0.853857 0.320214 1 Cs d 2 + Vector 270 Occ=0.000000D+00 E= 4.854882D+01 - MO Center= 1.2D-11, -3.6D-13, -6.9D-12, r^2= 5.3D-02 + MO Center= 2.1D-12, -1.4D-12, 6.7D-13, r^2= 5.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 -2.695155 0.005947 1 Cs d 1 139 0.005947 2.695155 1 Cs d -1 - 136 2.652474 -0.005853 1 Cs d 1 134 -0.005853 -2.652474 1 Cs d -1 - 146 1.721331 -0.003798 1 Cs d 1 144 -0.003798 -1.721331 1 Cs d -1 - 360 -1.347886 0.002974 1 Cs d 2 356 -0.002974 -1.347886 1 Cs d -2 - 355 1.326536 -0.002927 1 Cs d 2 351 0.002927 1.326535 1 Cs d -2 - + 139 -1.629193 2.145966 1 Cs d -1 141 -2.144030 -1.630751 1 Cs d 1 + 134 1.603393 -2.111982 1 Cs d -1 136 2.110076 1.604926 1 Cs d 1 + 144 1.040527 -1.370577 1 Cs d -1 146 1.369341 1.041522 1 Cs d 1 + 356 0.815221 -1.072746 1 Cs d -2 360 -1.072742 -0.815124 1 Cs d 2 + 351 -0.802308 1.055754 1 Cs d -2 355 1.055750 0.802213 1 Cs d 2 + Vector 271 Occ=0.000000D+00 E= 4.854884D+01 - MO Center= 2.1D-13, -3.6D-13, -2.7D-14, r^2= 7.4D-05 + MO Center= 1.3D-12, 1.4D-12, -3.5D-12, r^2= 7.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.100959 -3.299191 1 Cs d 0 135 -0.099361 3.246946 1 Cs d 0 - 145 -0.064480 2.107114 1 Cs d 0 359 0.058302 -1.905225 1 Cs d 1 - 357 -1.905225 -0.058302 1 Cs d -1 354 -0.057379 1.875047 1 Cs d 1 - 352 1.875047 0.057379 1 Cs d -1 130 0.043403 -1.418347 1 Cs d 0 - 364 -0.037236 1.216824 1 Cs d 1 362 1.216824 0.037236 1 Cs d -1 - + 140 3.295093 -0.072199 1 Cs d 0 135 -3.242912 0.071056 1 Cs d 0 + 145 -2.104497 0.046112 1 Cs d 0 357 -0.032852 -1.919668 1 Cs d -1 + 352 0.032332 1.889261 1 Cs d -1 359 1.886047 -0.050535 1 Cs d 1 + 354 -1.856173 0.049735 1 Cs d 1 130 1.416585 -0.031039 1 Cs d 0 + 362 0.020982 1.226049 1 Cs d -1 364 -1.204576 0.032276 1 Cs d 1 + Vector 272 Occ=0.000000D+00 E= 4.854886D+01 - MO Center= -1.7D-11, -1.3D-13, 5.6D-13, r^2= 2.6D-02 + MO Center= 3.5D-13, -2.3D-13, 3.1D-14, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 358 3.301341 -0.001995 1 Cs d 0 353 -3.249050 0.001963 1 Cs d 0 - 363 -2.108492 0.001274 1 Cs d 0 139 -0.001151 -1.905594 1 Cs d -1 - 141 -1.905594 0.001151 1 Cs d 1 134 0.001133 1.875418 1 Cs d -1 - 136 1.875418 -0.001133 1 Cs d 1 348 1.419261 -0.000858 1 Cs d 0 - 144 0.000735 1.217057 1 Cs d -1 146 1.217057 -0.000735 1 Cs d 1 - + 358 2.562770 -2.075772 1 Cs d 0 353 -2.522177 2.042894 1 Cs d 0 + 363 -1.636783 1.325749 1 Cs d 0 139 -1.197102 -1.480677 1 Cs d -1 + 141 -1.477878 1.199245 1 Cs d 1 134 1.178146 1.457230 1 Cs d -1 + 136 1.454475 -1.180254 1 Cs d 1 348 1.101746 -0.892383 1 Cs d 0 + 144 0.764561 0.945673 1 Cs d -1 146 0.943885 -0.765929 1 Cs d 1 + Vector 273 Occ=0.000000D+00 E= 4.854888D+01 - MO Center= -8.7D-12, -2.6D-12, 1.4D-14, r^2= 1.3D-02 + MO Center= 8.3D-14, -4.1D-13, -1.5D-14, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 357 -0.011702 2.695386 1 Cs d -1 359 2.695386 0.011702 1 Cs d 1 - 352 0.011516 -2.652694 1 Cs d -1 354 -2.652694 -0.011516 1 Cs d 1 - 362 0.007474 -1.721483 1 Cs d -1 364 -1.721483 -0.007474 1 Cs d 1 - 138 -0.005849 1.347386 1 Cs d -2 142 -1.347385 -0.005849 1 Cs d 2 - 133 0.005757 -1.326049 1 Cs d -2 137 1.326049 0.005757 1 Cs d 2 - + 359 -2.398842 -1.254491 1 Cs d 1 357 1.255077 -2.372071 1 Cs d -1 + 354 2.360846 1.234621 1 Cs d 1 352 -1.235198 2.334499 1 Cs d -1 + 364 1.532086 0.801215 1 Cs d 1 362 -0.801589 1.514988 1 Cs d -1 + 138 0.627259 -1.192483 1 Cs d -2 142 1.192428 0.627239 1 Cs d 2 + 133 -0.617326 1.173600 1 Cs d -2 137 -1.173545 -0.617306 1 Cs d 2 + Vector 274 Occ=0.000000D+00 E= 4.854890D+01 - MO Center= -1.7D-20, -8.1D-20, 8.4D-19, r^2= 4.0D-16 + MO Center= -4.6D-15, -3.4D-15, 2.8D-15, r^2= 4.2D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 356 -0.004361 -3.013423 1 Cs d -2 360 3.013423 -0.004361 1 Cs d 2 - 351 0.004292 2.965694 1 Cs d -2 355 -2.965694 0.004292 1 Cs d 2 - 361 0.002785 1.924605 1 Cs d -2 365 -1.924605 0.002785 1 Cs d 2 - 346 -0.001875 -1.295486 1 Cs d -2 350 1.295486 -0.001875 1 Cs d 2 - 366 -0.001320 -0.911938 1 Cs d -2 370 0.911938 -0.001320 1 Cs d 2 - + 356 -3.013441 -0.010047 1 Cs d -2 360 0.010156 -3.013360 1 Cs d 2 + 351 2.965712 0.009887 1 Cs d -2 355 -0.009995 2.965633 1 Cs d 2 + 361 1.924617 0.006417 1 Cs d -2 365 -0.006487 1.924565 1 Cs d 2 + 346 -1.295494 -0.004319 1 Cs d -2 350 0.004366 -1.295459 1 Cs d 2 + 366 -0.911943 -0.003040 1 Cs d -2 370 0.003074 -0.911919 1 Cs d 2 + Vector 275 Occ=0.000000D+00 E= 7.187238D+01 - MO Center= 4.9D-10, -3.6D-10, -7.5D-12, r^2= 3.8D-02 + MO Center= 2.5D-12, 3.8D-10, 3.7D-12, r^2= 3.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 -4.439957 3.560448 1 Cs px 69 3.560448 4.439957 1 Cs py - 288 4.439775 -3.560301 1 Cs pz 71 3.889219 -3.118805 1 Cs px - 72 -3.118805 -3.889219 1 Cs py 291 -3.889065 3.118682 1 Cs pz - 65 2.916770 -2.338988 1 Cs px 66 -2.338988 -2.916770 1 Cs py - 285 -2.916643 2.338886 1 Cs pz 74 -2.365190 1.896671 1 Cs px - + 69 5.690829 -0.066877 1 Cs py 68 0.066877 5.690829 1 Cs px + 288 -0.066874 -5.690595 1 Cs pz 72 -4.984931 0.058581 1 Cs py + 71 -0.058581 -4.984931 1 Cs px 291 0.058579 4.984734 1 Cs pz + 66 -3.738513 0.043934 1 Cs py 65 -0.043934 -3.738513 1 Cs px + 285 0.043932 3.738351 1 Cs pz 75 3.031537 -0.035626 1 Cs py + Vector 276 Occ=0.000000D+00 E= 7.187242D+01 - MO Center= -1.3D-11, 1.6D-11, 4.8D-10, r^2= 3.7D-02 + MO Center= -1.1D-12, -2.1D-13, 8.6D-11, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -5.615113 -0.928123 1 Cs pz 286 -5.614882 -0.928085 1 Cs px - 287 0.928085 -5.614882 1 Cs py 73 4.918605 0.812997 1 Cs pz - 289 4.918411 0.812965 1 Cs px 290 -0.812965 4.918411 1 Cs py - 67 3.688774 0.609718 1 Cs pz 283 3.688614 0.609692 1 Cs px - 284 -0.609692 3.688614 1 Cs py 76 -2.991201 -0.494416 1 Cs pz - + 70 2.071716 -5.300839 1 Cs pz 287 5.300621 2.071630 1 Cs py + 286 2.071630 -5.300621 1 Cs px 73 -1.814737 4.643315 1 Cs pz + 290 -4.643131 -1.814665 1 Cs py 289 -1.814665 4.643131 1 Cs px + 67 -1.360986 3.482317 1 Cs pz 284 -3.482165 -1.360927 1 Cs py + 283 -1.360927 3.482165 1 Cs px 76 1.103614 -2.823786 1 Cs pz + Vector 277 Occ=0.000000D+00 E= 7.503300D+01 - MO Center= 6.4D-10, -5.7D-10, 9.6D-12, r^2= 5.5D-02 + MO Center= 4.8D-09, 1.6D-08, 8.7D-12, r^2= 5.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 5.365116 4.532149 1 Cs px 69 -4.532148 5.365116 1 Cs py - 71 -4.608548 -3.893043 1 Cs px 72 3.893042 -4.608548 1 Cs py - 65 -3.643120 -3.077503 1 Cs px 66 3.077503 -3.643120 1 Cs py - 74 2.774070 2.343379 1 Cs px 75 -2.343378 2.774070 1 Cs py - 77 -1.316120 -1.111784 1 Cs px 78 1.111784 -1.316120 1 Cs py - + 68 1.990671 -6.740129 1 Cs px 69 6.748972 1.924710 1 Cs py + 71 -1.709954 5.789662 1 Cs px 72 -5.797258 -1.653295 1 Cs py + 65 -1.351742 4.576807 1 Cs px 66 -4.582811 -1.306952 1 Cs py + 74 1.029290 -3.485030 1 Cs px 75 3.489603 0.995185 1 Cs py + 77 -0.488333 1.653425 1 Cs px 78 -1.655595 -0.472152 1 Cs py + Vector 278 Occ=0.000000D+00 E= 7.503304D+01 - MO Center= 2.4D-12, -2.3D-12, -9.6D-10, r^2= 7.1D-02 + MO Center= -2.4D-10, -3.9D-11, 4.5D-08, r^2= 6.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -7.996250 -1.350791 1 Cs pz 73 6.868648 1.160307 1 Cs pz - 67 5.429763 0.917239 1 Cs pz 76 -4.134515 -0.698435 1 Cs pz - 286 3.998291 0.675423 1 Cs px 287 -0.675423 3.998290 1 Cs py - 289 -3.434472 -0.580179 1 Cs px 290 0.580178 -3.434471 1 Cs py - 283 -2.714989 -0.458638 1 Cs px 284 0.458637 -2.714988 1 Cs py - + 70 7.777556 -2.295069 1 Cs pz 73 -6.680794 1.971427 1 Cs pz + 67 -5.281262 1.558441 1 Cs pz 76 4.021437 -1.186681 1 Cs pz + 286 -3.889116 1.147615 1 Cs px 287 -1.147549 -3.888762 1 Cs py + 289 3.340692 -0.985784 1 Cs px 290 0.985727 3.340388 1 Cs py + 283 2.640855 -0.779274 1 Cs px 284 0.779228 2.640614 1 Cs py + Vector 279 Occ=0.000000D+00 E= 7.503308D+01 - MO Center= 1.6D-10, -1.1D-10, -2.2D-12, r^2= 1.8D-02 + MO Center= -1.7D-12, -1.4D-12, -3.7D-13, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 288 -6.474925 4.882996 1 Cs pz 291 5.561861 -4.194419 1 Cs pz - 285 4.396717 -3.315738 1 Cs pz 294 -3.347907 2.524789 1 Cs pz - 69 2.441397 3.237329 1 Cs py 68 -3.237328 2.441397 1 Cs px - 72 -2.097120 -2.780812 1 Cs py 71 2.780811 -2.097119 1 Cs px - 66 -1.657804 -2.198272 1 Cs py 65 2.198272 -1.657804 1 Cs px - + 288 -8.037075 -1.077304 1 Cs pz 291 6.903724 0.925388 1 Cs pz + 285 5.457476 0.731530 1 Cs pz 294 -4.155629 -0.557028 1 Cs pz + 69 -0.483269 4.034441 1 Cs py 68 -4.002302 -0.593991 1 Cs px + 72 0.415120 -3.465518 1 Cs py 71 3.437911 0.510228 1 Cs px + 66 0.328159 -2.739543 1 Cs py 65 2.717719 0.403343 1 Cs px + Vector 280 Occ=0.000000D+00 E= 7.503313D+01 - MO Center= 7.2D-18, 2.4D-18, 1.2D-16, r^2= 3.8D-16 + MO Center= -7.9D-11, -1.0D-11, -8.2D-13, r^2= 4.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 287 2.419182 6.593363 1 Cs py 286 -6.593363 2.419182 1 Cs px - 290 -2.078040 -5.663597 1 Cs py 289 5.663596 -2.078039 1 Cs px - 284 -1.642716 -4.477143 1 Cs py 283 4.477143 -1.642716 1 Cs px - 293 1.250855 3.409146 1 Cs py 292 -3.409146 1.250855 1 Cs px - 296 -0.593452 -1.617424 1 Cs py 295 1.617424 -0.593452 1 Cs px - + 286 6.894213 -1.339757 1 Cs px 287 -1.339695 -6.893997 1 Cs py + 289 -5.922021 1.150830 1 Cs px 290 1.150777 5.921837 1 Cs py + 283 -4.681431 0.909746 1 Cs px 284 0.909703 4.681285 1 Cs py + 292 3.564702 -0.692731 1 Cs px 293 -0.692699 -3.564591 1 Cs py + 295 -1.691226 0.328657 1 Cs px 296 0.328642 1.691173 1 Cs py + Vector 281 Occ=0.000000D+00 E= 8.363600D+01 - MO Center= -2.1D-09, 6.9D-10, 5.8D-10, r^2= 1.2D-01 + MO Center= -4.5D-09, -1.7D-08, -4.5D-08, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 18.806704 2.718298 1 Cs s 20 -15.583570 -2.252430 1 Cs s - 22 -15.039171 -2.173743 1 Cs s 23 9.123014 1.318629 1 Cs s - 19 7.137243 1.031608 1 Cs s 24 -4.561980 -0.659383 1 Cs s - 25 2.094243 0.302699 1 Cs s 18 -1.490463 -0.215430 1 Cs s - 26 -1.094842 -0.158247 1 Cs s 27 0.637249 0.092107 1 Cs s - + 21 -19.002138 -0.000000 1 Cs s 20 15.745511 0.000000 1 Cs s + 22 15.195454 0.000000 1 Cs s 23 -9.217818 -0.000000 1 Cs s + 19 -7.211412 -0.000000 1 Cs s 24 4.609387 0.000000 1 Cs s + 25 -2.116006 0.000000 1 Cs s 18 1.505951 0.000000 1 Cs s + 26 1.106219 -0.000000 1 Cs s 27 -0.643871 0.000000 1 Cs s + Vector 282 Occ=0.000000D+00 E= 8.363650D+01 - MO Center= -2.3D-19, 2.7D-19, -3.6D-19, r^2= 4.0D-18 + MO Center= 5.6D-19, 1.2D-18, 7.3D-18, r^2= 8.3D-17 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 239 -14.126868 12.708706 1 Cs s 238 11.705804 -10.530687 1 Cs s - 240 11.296829 -10.162768 1 Cs s 241 -6.852847 6.164907 1 Cs s - 237 -5.361247 4.823045 1 Cs s 242 3.426783 -3.082776 1 Cs s - 243 -1.573119 1.415197 1 Cs s 236 1.119583 -1.007191 1 Cs s - 244 0.822411 -0.739851 1 Cs s 245 -0.478680 0.430626 1 Cs s - + 239 -12.656388 14.173759 1 Cs s 238 10.487335 -11.744659 1 Cs s + 240 10.120931 -11.334326 1 Cs s 241 -6.139528 6.875594 1 Cs s + 237 -4.803190 5.379043 1 Cs s 242 3.070085 -3.438157 1 Cs s + 243 -1.409371 1.578341 1 Cs s 236 1.003044 -1.123299 1 Cs s + 244 0.736806 -0.825141 1 Cs s 245 -0.428854 0.480269 1 Cs s + Vector 283 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 2.1D-12, -2.4D-12, -2.2D-14, r^2= 2.1D-02 + MO Center= 1.8D-11, 3.2D-11, 2.5D-14, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 1.918026 2.096994 1 Cs d 2 128 2.096994 -1.918026 1 Cs d -2 - 137 -1.831807 -2.002730 1 Cs d 2 133 -2.002730 1.831807 1 Cs d -2 - 142 1.207928 1.320638 1 Cs d 2 138 1.320638 -1.207928 1 Cs d -2 - 127 -1.021775 -1.117115 1 Cs d 2 123 -1.117115 1.021775 1 Cs d -2 - 349 0.958928 1.048404 1 Cs d 1 347 -1.048404 0.958928 1 Cs d -1 - + 128 1.271609 -2.541408 1 Cs d -2 132 2.541408 1.271609 1 Cs d 2 + 133 -1.214448 2.427168 1 Cs d -2 137 -2.427168 -1.214448 1 Cs d 2 + 138 0.800830 -1.600520 1 Cs d -2 142 1.600520 0.800830 1 Cs d 2 + 123 -0.677414 1.353864 1 Cs d -2 127 -1.353864 -0.677414 1 Cs d 2 + 347 -0.635702 1.289130 1 Cs d -1 349 1.252055 0.635795 1 Cs d 1 + Vector 284 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 2.3D-12, -3.8D-14, 8.7D-13, r^2= 1.6D-02 + MO Center= -5.0D-12, 4.8D-12, 4.7D-11, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 -2.841666 0.000615 1 Cs d 0 353 2.713930 -0.000587 1 Cs d 0 - 129 -0.000532 -2.461172 1 Cs d -1 131 -2.461172 0.000532 1 Cs d 1 - 134 0.000508 2.350538 1 Cs d -1 136 2.350538 -0.000508 1 Cs d 1 - 358 -1.789616 0.000387 1 Cs d 0 139 -0.000335 -1.549989 1 Cs d -1 - 141 -1.549989 0.000335 1 Cs d 1 343 1.513817 -0.000327 1 Cs d 0 - + 348 2.040735 -1.977382 1 Cs d 0 353 -1.949001 1.888496 1 Cs d 0 + 131 1.767530 -1.712606 1 Cs d 1 129 1.712622 1.767437 1 Cs d -1 + 136 -1.688076 1.635621 1 Cs d 1 134 -1.635637 -1.687988 1 Cs d -1 + 358 1.285208 -1.245310 1 Cs d 0 141 1.113149 -1.078559 1 Cs d 1 + 139 1.078570 1.113091 1 Cs d -1 343 -1.087143 1.053394 1 Cs d 0 + Vector 285 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= -1.1D-13, -2.8D-13, -1.9D-13, r^2= 4.4D-03 + MO Center= -3.5D-13, -7.9D-14, -2.0D-12, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -1.290447 -2.532099 1 Cs d 0 135 1.232439 2.418276 1 Cs d 0 - 347 2.192668 -1.117462 1 Cs d -1 349 1.117462 2.192668 1 Cs d 1 - 352 -2.094105 1.067230 1 Cs d -1 354 -1.067230 -2.094105 1 Cs d 1 - 140 -0.812693 -1.594656 1 Cs d 0 357 1.380892 -0.703752 1 Cs d -1 - 359 0.703752 1.380892 1 Cs d 1 125 0.687450 1.348905 1 Cs d 0 - + 130 -2.841681 0.006885 1 Cs d 0 135 2.713942 -0.006575 1 Cs d 0 + 349 2.470322 -0.001172 1 Cs d 1 347 -0.010752 -2.451179 1 Cs d -1 + 354 -2.359278 0.001119 1 Cs d 1 352 0.010269 2.340995 1 Cs d -1 + 140 -1.789624 0.004336 1 Cs d 0 359 1.555752 -0.000738 1 Cs d 1 + 357 -0.006772 -1.543697 1 Cs d -1 125 1.513827 -0.003668 1 Cs d 0 + Vector 286 Occ=0.000000D+00 E= 1.263444D+02 - MO Center= 3.6D-13, -1.8D-14, -1.9D-13, r^2= 5.3D-03 + MO Center= -4.8D-12, 4.8D-13, 3.1D-11, r^2= 5.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 350 -2.841764 0.003874 1 Cs d 2 346 -0.003874 -2.841764 1 Cs d -2 - 355 2.714023 -0.003700 1 Cs d 2 351 0.003700 2.714023 1 Cs d -2 - 360 -1.789678 0.002440 1 Cs d 2 356 -0.002440 -1.789678 1 Cs d -2 - 345 1.513869 -0.002064 1 Cs d 2 341 0.002064 1.513869 1 Cs d -2 - 131 1.421008 -0.001937 1 Cs d 1 129 -0.001937 -1.421008 1 Cs d -1 - + 350 -2.814108 -0.394642 1 Cs d 2 346 0.394642 -2.814108 1 Cs d -2 + 355 2.687610 0.376902 1 Cs d 2 351 -0.376902 2.687610 1 Cs d -2 + 360 -1.772261 -0.248537 1 Cs d 2 356 0.248537 -1.772261 1 Cs d -2 + 345 1.499137 0.210234 1 Cs d 2 341 -0.210234 1.499137 1 Cs d -2 + 131 1.407241 0.197282 1 Cs d 1 129 0.197395 -1.407116 1 Cs d -1 + Vector 287 Occ=0.000000D+00 E= 1.276042D+02 - MO Center= 2.1D-12, 3.1D-12, -2.2D-14, r^2= 2.6D-02 + MO Center= -2.7D-12, 1.0D-11, -1.4D-13, r^2= 2.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.103317 3.183954 1 Cs d 2 128 -3.183953 -0.103317 1 Cs d -2 - 137 0.098134 -3.024226 1 Cs d 2 133 3.024226 0.098134 1 Cs d -2 - 142 -0.064553 1.989332 1 Cs d 2 138 -1.989332 -0.064553 1 Cs d -2 - 127 0.055661 -1.715312 1 Cs d 2 123 1.715311 0.055661 1 Cs d -2 - 147 0.034393 -1.059904 1 Cs d 2 143 1.059904 0.034393 1 Cs d -2 - + 132 1.967151 2.508356 1 Cs d 2 128 -2.512481 1.951471 1 Cs d -2 + 137 -1.868466 -2.382521 1 Cs d 2 133 2.386439 -1.853573 1 Cs d -2 + 142 1.229075 1.567219 1 Cs d 2 138 -1.569797 1.219278 1 Cs d -2 + 127 -1.059775 -1.351342 1 Cs d 2 123 1.353565 -1.051328 1 Cs d -2 + 147 -0.654843 -0.835005 1 Cs d 2 143 0.836378 -0.649624 1 Cs d -2 + Vector 288 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= 1.9D-12, -5.9D-14, -1.9D-12, r^2= 2.1D-02 + MO Center= 1.1D-13, -5.0D-14, -8.9D-13, r^2= 2.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 2.849262 -0.002968 1 Cs d 1 129 -0.002968 -2.849262 1 Cs d -1 - 136 -2.706325 0.002819 1 Cs d 1 134 0.002819 2.706324 1 Cs d -1 - 141 1.780217 -0.001854 1 Cs d 1 139 -0.001854 -1.780217 1 Cs d -1 - 126 -1.535001 0.001599 1 Cs d 1 124 0.001599 1.535001 1 Cs d -1 - 350 1.424758 -0.001484 1 Cs d 2 346 0.001484 1.424756 1 Cs d -2 - + 129 1.045660 -2.650386 1 Cs d -1 131 2.650026 1.045762 1 Cs d 1 + 134 -0.993203 2.517425 1 Cs d -1 136 -2.517084 -0.993300 1 Cs d 1 + 139 0.653328 -1.655959 1 Cs d -1 141 1.655735 0.653391 1 Cs d 1 + 124 -0.563335 1.427859 1 Cs d -1 126 -1.427666 -0.563390 1 Cs d 1 + 350 1.325221 0.522945 1 Cs d 2 346 -0.522859 1.325220 1 Cs d -2 + Vector 289 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.4D-13, 2.7D-13, -7.8D-14, r^2= 2.4D-03 + MO Center= 2.6D-13, 9.5D-13, -1.5D-12, r^2= 3.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.973042 -3.351151 1 Cs d 0 135 0.924228 3.183035 1 Cs d 0 - 140 -0.607956 -2.093797 1 Cs d 0 349 -0.561836 -1.934959 1 Cs d 1 - 347 -1.934959 0.561836 1 Cs d -1 354 0.533651 1.837890 1 Cs d 1 - 352 1.837890 -0.533651 1 Cs d -1 125 0.524213 1.805387 1 Cs d 0 - 359 -0.351035 -1.208962 1 Cs d 1 357 -1.208962 0.351035 1 Cs d -1 - + 130 3.441994 -0.572952 1 Cs d 0 135 -3.269321 0.544209 1 Cs d 0 + 140 2.150555 -0.357980 1 Cs d 0 347 -0.330866 -1.987580 1 Cs d -1 + 349 1.987243 -0.330780 1 Cs d 1 352 0.314267 1.887871 1 Cs d -1 + 354 -1.887551 0.314186 1 Cs d 1 125 -1.854328 0.308670 1 Cs d 0 + 357 -0.206725 -1.241840 1 Cs d -1 359 1.241629 -0.206672 1 Cs d 1 + Vector 290 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -6.6D-13, -2.4D-14, -4.2D-13, r^2= 1.0D-02 + MO Center= -1.3D-13, -2.9D-14, -2.2D-13, r^2= 1.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 348 3.489806 -0.000554 1 Cs d 0 353 -3.314737 0.000526 1 Cs d 0 - 358 2.180430 -0.000346 1 Cs d 0 129 -0.000320 -2.014663 1 Cs d -1 - 131 -2.014662 0.000320 1 Cs d 1 134 0.000304 1.913594 1 Cs d -1 - 136 1.913594 -0.000304 1 Cs d 1 343 -1.880084 0.000298 1 Cs d 0 - 139 -0.000200 -1.258759 1 Cs d -1 141 -1.258759 0.000200 1 Cs d 1 - + 348 3.325731 -1.055457 1 Cs d 0 353 -3.158892 1.002509 1 Cs d 0 + 358 2.077916 -0.659449 1 Cs d 0 131 -1.920793 0.608988 1 Cs d 1 + 129 -0.609640 -1.919091 1 Cs d -1 136 1.824434 -0.578437 1 Cs d 1 + 134 0.579057 1.822817 1 Cs d -1 343 -1.791691 0.568612 1 Cs d 0 + 141 -1.200110 0.380495 1 Cs d 1 139 -0.380903 -1.199046 1 Cs d -1 + Vector 291 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -2.3D-13, 1.8D-13, 2.3D-16, r^2= 5.2D-03 + MO Center= 5.7D-14, 4.9D-13, -1.1D-14, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 347 -2.513151 1.342740 1 Cs d -1 349 1.342740 2.513151 1 Cs d 1 - 352 2.387076 -1.275380 1 Cs d -1 354 -1.275380 -2.387076 1 Cs d 1 - 357 -1.570216 0.838944 1 Cs d -1 359 0.838944 1.570216 1 Cs d 1 - 342 1.353925 -0.723383 1 Cs d -1 344 -0.723383 -1.353925 1 Cs d 1 - 128 -1.256465 0.671311 1 Cs d -2 132 -0.671311 -1.256464 1 Cs d 2 - + 349 -2.755853 0.724767 1 Cs d 1 347 -0.724683 -2.755367 1 Cs d -1 + 354 2.617603 -0.688408 1 Cs d 1 352 0.688329 2.617141 1 Cs d -1 + 359 -1.721856 0.452834 1 Cs d 1 357 -0.452782 -1.721552 1 Cs d -1 + 344 1.484678 -0.390458 1 Cs d 1 342 0.390413 1.484416 1 Cs d -1 + 128 -0.348058 -1.388821 1 Cs d -2 132 1.366546 -0.376603 1 Cs d 2 + Vector 292 Occ=0.000000D+00 E= 1.276043D+02 - MO Center= -1.3D-20, -2.1D-20, 3.3D-19, r^2= 5.6D-16 + MO Center= -1.4D-14, -1.2D-14, -2.9D-17, r^2= 1.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 346 0.000926 -3.185631 1 Cs d -2 350 3.185630 0.000926 1 Cs d 2 - 351 -0.000879 3.025820 1 Cs d -2 355 -3.025819 -0.000879 1 Cs d 2 - 356 0.000578 -1.990380 1 Cs d -2 360 1.990380 0.000578 1 Cs d 2 - 341 -0.000499 1.716214 1 Cs d -2 345 -1.716214 -0.000499 1 Cs d 2 - 361 -0.000308 1.060463 1 Cs d -2 365 -1.060463 -0.000308 1 Cs d 2 - + 346 3.182263 -0.145811 1 Cs d -2 350 0.145534 3.182155 1 Cs d 2 + 351 -3.022620 0.138497 1 Cs d -2 355 -0.138233 -3.022518 1 Cs d 2 + 356 1.988276 -0.091103 1 Cs d -2 360 0.090930 1.988209 1 Cs d 2 + 341 -1.714400 0.078554 1 Cs d -2 345 -0.078405 -1.714342 1 Cs d 2 + 361 -1.059342 0.048539 1 Cs d -2 365 -0.048447 -1.059306 1 Cs d 2 + Vector 293 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= 2.2D-12, 2.3D-13, -1.9D-13, r^2= 1.4D-02 + MO Center= -3.2D-11, -2.0D-11, -6.5D-11, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 65 -4.488877 3.384541 1 Cs px 66 3.384541 4.488877 1 Cs py - 285 4.488844 -3.384516 1 Cs pz 68 3.871431 -2.918997 1 Cs px - 69 -2.918997 -3.871431 1 Cs py 288 -3.871403 2.918976 1 Cs pz - 62 3.503582 -2.641644 1 Cs px 63 -2.641644 -3.503582 1 Cs py - 282 -3.503554 2.641623 1 Cs pz 71 -2.506754 1.890052 1 Cs px - + 66 1.678710 5.365358 1 Cs py 65 -5.365358 1.678710 1 Cs px + 285 5.365318 -1.678698 1 Cs pz 69 -1.447803 -4.627352 1 Cs py + 68 4.627352 -1.447803 1 Cs px 288 -4.627319 1.447793 1 Cs pz + 63 -1.310238 -4.187678 1 Cs py 62 4.187678 -1.310238 1 Cs px + 282 -4.187645 1.310228 1 Cs pz 72 0.937453 2.996213 1 Cs py + Vector 294 Occ=0.000000D+00 E= 2.002281D+02 - MO Center= -3.2D-12, 1.5D-12, 3.0D-11, r^2= 1.4D-02 + MO Center= -7.6D-11, 4.3D-11, -7.7D-13, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 5.544862 0.927255 1 Cs pz 283 5.544821 0.927248 1 Cs px - 284 -0.927248 5.544821 1 Cs py 70 -4.782165 -0.799711 1 Cs pz - 286 -4.782130 -0.799705 1 Cs px 287 0.799705 -4.782130 1 Cs py - 64 -4.327781 -0.723725 1 Cs pz 280 -4.327747 -0.723719 1 Cs px - 281 0.723719 -4.327747 1 Cs py 73 3.096454 0.517813 1 Cs pz - + 67 -5.517944 -1.075911 1 Cs pz 284 1.075903 -5.517904 1 Cs py + 283 -5.517904 -1.075903 1 Cs px 70 4.758950 0.927919 1 Cs pz + 287 -0.927912 4.758915 1 Cs py 286 4.758915 0.927912 1 Cs px + 64 4.306772 0.839752 1 Cs pz 281 -0.839745 4.306738 1 Cs py + 280 4.306738 0.839745 1 Cs px 73 -3.081422 -0.600828 1 Cs pz + Vector 295 Occ=0.000000D+00 E= 2.085061D+02 - MO Center= 9.7D-12, -1.4D-11, 1.9D-12, r^2= 2.0D-02 + MO Center= 8.4D-12, -1.1D-11, -1.5D-11, r^2= 2.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 65 -5.240864 -4.434127 1 Cs px 66 4.434125 -5.240862 1 Cs py - 68 4.457571 3.771408 1 Cs px 69 -3.771406 4.457569 1 Cs py - 62 4.201100 3.554416 1 Cs px 63 -3.554414 4.201098 1 Cs py - 71 -2.869045 -2.427407 1 Cs px 72 2.427405 -2.869044 1 Cs py - 59 -1.752820 -1.483005 1 Cs px 60 1.483004 -1.752819 1 Cs py - + 66 6.845858 0.512321 1 Cs py 65 0.512299 -6.845842 1 Cs px + 69 -5.822684 -0.435750 1 Cs py 68 -0.435731 5.822671 1 Cs px + 63 -5.487669 -0.410679 1 Cs py 62 -0.410661 5.487657 1 Cs px + 72 3.747678 0.280464 1 Cs py 71 0.280451 -3.747669 1 Cs px + 60 2.289614 0.171347 1 Cs py 59 0.171340 -2.289609 1 Cs px + Vector 296 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= -2.5D-12, -4.2D-13, -3.2D-11, r^2= 2.6D-02 + MO Center= 7.9D-11, -4.5D-11, 1.2D-11, r^2= 1.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 -7.829940 -1.236613 1 Cs pz 70 6.659687 1.051790 1 Cs pz - 64 6.276515 0.991274 1 Cs pz 73 -4.286401 -0.676968 1 Cs pz - 283 3.915004 0.618312 1 Cs px 284 -0.618310 3.914998 1 Cs py - 286 -3.329872 -0.525900 1 Cs px 287 0.525898 -3.329867 1 Cs py - 280 -3.138283 -0.495642 1 Cs px 281 0.495640 -3.138278 1 Cs py - + 67 5.975392 5.208826 1 Cs pz 70 -5.082317 -4.430321 1 Cs pz + 64 -4.789901 -4.175418 1 Cs pz 73 3.271152 2.851505 1 Cs pz + 283 -2.987719 -2.604437 1 Cs px 284 2.604430 -2.987721 1 Cs py + 286 2.541178 2.215181 1 Cs px 287 -2.215175 2.541180 1 Cs py + 280 2.394967 2.087727 1 Cs px 281 -2.087722 2.394969 1 Cs py + Vector 297 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= 2.2D-12, -2.2D-12, -5.4D-13, r^2= 6.8D-03 + MO Center= -2.1D-12, 2.7D-12, 6.5D-12, r^2= 6.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 285 -5.464711 5.742368 1 Cs pz 288 4.647962 -4.884120 1 Cs pz - 282 4.380534 -4.603105 1 Cs pz 291 -2.991587 3.143586 1 Cs pz - 66 2.871163 2.732335 1 Cs py 65 -2.732332 2.871159 1 Cs px - 69 -2.442043 -2.323963 1 Cs py 68 2.323961 -2.442039 1 Cs px - 63 -2.301537 -2.190252 1 Cs py 62 2.190250 -2.301534 1 Cs px - + 285 0.319862 -7.920577 1 Cs pz 288 -0.272056 6.736777 1 Cs pz + 282 -0.256403 6.349167 1 Cs pz 291 0.175104 -4.336019 1 Cs pz + 65 0.159912 -3.960273 1 Cs px 66 -3.960241 -0.159948 1 Cs py + 68 -0.136012 3.368375 1 Cs px 69 3.368348 0.136042 1 Cs py + 62 -0.128186 3.174573 1 Cs px 63 3.174547 0.128215 1 Cs py + Vector 298 Occ=0.000000D+00 E= 2.085062D+02 - MO Center= -1.0D-18, -3.8D-19, 4.6D-19, r^2= 4.2D-15 + MO Center= 1.6D-15, -9.4D-16, 1.1D-16, r^2= 4.2D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 284 -2.247425 -6.486698 1 Cs py 283 6.486695 -2.247423 1 Cs px - 287 1.911528 5.517204 1 Cs py 286 -5.517201 1.911526 1 Cs px - 281 1.801545 5.199764 1 Cs py 280 -5.199762 1.801544 1 Cs px - 290 -1.230324 -3.551060 1 Cs py 289 3.551059 -1.230323 1 Cs px - 278 -0.751656 -2.169491 1 Cs py 277 2.169490 -0.751656 1 Cs px - + 284 1.333604 -6.734216 1 Cs py 283 6.734213 1.333608 1 Cs px + 287 -1.134285 5.727728 1 Cs py 286 -5.727726 -1.134288 1 Cs px + 281 -1.069023 5.398175 1 Cs py 280 -5.398173 -1.069025 1 Cs px + 290 0.730065 -3.686561 1 Cs py 289 3.686559 0.730067 1 Cs px + 278 0.446027 -2.252274 1 Cs py 277 2.252273 0.446028 1 Cs px + Vector 299 Occ=0.000000D+00 E= 2.678698D+02 - MO Center= -5.7D-11, 7.3D-11, 1.8D-11, r^2= 3.9D-02 + MO Center= 5.5D-12, -1.8D-11, -2.6D-11, r^2= 3.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -17.603268 -0.224477 1 Cs s 19 16.750554 0.213603 1 Cs s - 21 13.720593 0.174965 1 Cs s 18 -9.938577 -0.126737 1 Cs s - 22 -8.743107 -0.111492 1 Cs s 23 4.851897 0.061871 1 Cs s - 17 2.789217 0.035568 1 Cs s 24 -2.381399 -0.030368 1 Cs s - 25 1.099867 0.014026 1 Cs s 16 -0.600740 -0.007661 1 Cs s - + 20 -17.604699 -0.000000 1 Cs s 19 16.751915 0.000000 1 Cs s + 21 13.721708 0.000000 1 Cs s 18 -9.939385 -0.000000 1 Cs s + 22 -8.743818 -0.000000 1 Cs s 23 4.852291 0.000000 1 Cs s + 17 2.789444 0.000000 1 Cs s 24 -2.381593 -0.000000 1 Cs s + 25 1.099957 -0.000000 1 Cs s 16 -0.600789 -0.000000 1 Cs s + Vector 300 Occ=0.000000D+00 E= 2.678701D+02 - MO Center= 5.2D-22, -8.8D-21, 6.1D-21, r^2= 5.5D-20 + MO Center= 1.0D-20, 3.4D-20, 9.0D-20, r^2= 2.3D-18 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 238 -11.795771 13.068466 1 Cs s 237 11.224380 -12.435425 1 Cs s - 239 9.194028 -10.186011 1 Cs s 236 -6.659746 7.378294 1 Cs s - 240 -5.858666 6.490782 1 Cs s 241 3.251207 -3.601994 1 Cs s - 235 1.869029 -2.070686 1 Cs s 242 -1.595753 1.767925 1 Cs s - 243 0.737011 -0.816530 1 Cs s 234 -0.402550 0.445983 1 Cs s - + 238 7.630578 -15.865034 1 Cs s 237 -7.260950 15.096527 1 Cs s + 239 -5.947534 12.365751 1 Cs s 236 4.308129 -8.957201 1 Cs s + 240 3.789918 -7.879768 1 Cs s 241 -2.103177 4.372797 1 Cs s + 235 -1.209058 2.513800 1 Cs s 242 1.032278 -2.146250 1 Cs s + 243 -0.476766 0.991263 1 Cs s 234 0.260406 -0.541421 1 Cs s + Vector 301 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 4.6D-13, -1.4D-13, -2.9D-15, r^2= 8.5D-03 + MO Center= 7.0D-13, -2.7D-14, 5.9D-15, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.886486 -1.954721 1 Cs d 2 123 -1.954721 -1.886486 1 Cs d -2 - 132 -1.718147 1.780293 1 Cs d 2 128 1.780293 1.718147 1 Cs d -2 - 137 1.181943 -1.224694 1 Cs d 2 133 -1.224694 -1.181943 1 Cs d -2 - 122 -1.166235 1.208419 1 Cs d 2 118 1.208419 1.166235 1 Cs d -2 - 342 0.977332 0.943216 1 Cs d -1 344 0.943216 -0.977332 1 Cs d 1 - + 127 -2.002905 1.834904 1 Cs d 2 123 1.834904 2.002905 1 Cs d -2 + 132 1.824178 -1.671168 1 Cs d 2 128 -1.671168 -1.824178 1 Cs d -2 + 137 -1.254883 1.149625 1 Cs d 2 133 1.149625 1.254883 1 Cs d -2 + 122 1.238206 -1.134347 1 Cs d 2 118 -1.134347 -1.238206 1 Cs d -2 + 344 -1.032099 0.917619 1 Cs d 1 342 -0.917232 -0.970749 1 Cs d -1 + Vector 302 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 3.5D-13, -4.9D-15, -1.2D-13, r^2= 6.4D-03 + MO Center= 5.6D-13, -6.4D-14, -7.9D-13, r^2= 6.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 2.716509 -0.000070 1 Cs d 0 348 -2.474104 0.000064 1 Cs d 0 - 126 2.352634 -0.000060 1 Cs d 1 124 0.000060 2.352634 1 Cs d -1 - 131 -2.142699 0.000055 1 Cs d 1 129 -0.000055 -2.142699 1 Cs d -1 - 353 1.701978 -0.000044 1 Cs d 0 338 -1.679360 0.000043 1 Cs d 0 - 136 1.473999 -0.000038 1 Cs d 1 134 0.000038 1.473999 1 Cs d -1 - + 343 -2.702548 0.264096 1 Cs d 0 348 2.461389 -0.240529 1 Cs d 0 + 126 -2.341238 0.228827 1 Cs d 1 124 -0.228613 -2.339849 1 Cs d -1 + 131 2.132319 -0.208408 1 Cs d 1 129 0.208213 2.131054 1 Cs d -1 + 353 -1.693232 0.165464 1 Cs d 0 338 1.670729 -0.163265 1 Cs d 0 + 136 -1.466859 0.143367 1 Cs d 1 134 -0.143233 -1.465989 1 Cs d -1 + Vector 303 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 1.9D-14, -4.0D-16, -1.3D-13, r^2= 2.1D-03 + MO Center= -1.3D-14, -1.2D-15, -4.1D-13, r^2= 8.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 1.338495 2.363972 1 Cs d 0 130 -1.219056 -2.153025 1 Cs d 0 - 344 -1.159137 -2.047201 1 Cs d 1 342 -2.047201 1.159137 1 Cs d -1 - 349 1.055703 1.864520 1 Cs d 1 347 1.864520 -1.055703 1 Cs d -1 - 135 0.838609 1.481103 1 Cs d 0 120 -0.827465 -1.461420 1 Cs d 0 - 354 -0.726236 -1.282636 1 Cs d 1 352 -1.282636 0.726236 1 Cs d -1 - + 125 -2.713384 0.017319 1 Cs d 0 130 2.471257 -0.015773 1 Cs d 0 + 342 -0.026979 -2.362868 1 Cs d -1 344 2.336714 -0.003017 1 Cs d 1 + 347 0.024572 2.152019 1 Cs d -1 349 -2.128199 0.002748 1 Cs d 1 + 135 -1.700020 0.010851 1 Cs d 0 120 1.677428 -0.010707 1 Cs d 0 + 352 -0.016903 -1.480411 1 Cs d -1 354 1.464025 -0.001890 1 Cs d 1 + Vector 304 Occ=0.000000D+00 E= 3.180599D+02 - MO Center= 9.0D-14, -2.2D-15, -1.5D-13, r^2= 2.1D-03 + MO Center= 4.8D-13, 1.0D-13, -3.9D-13, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 345 -2.716540 0.001911 1 Cs d 2 341 -0.001911 -2.716540 1 Cs d -2 - 350 2.474132 -0.001740 1 Cs d 2 346 0.001740 2.474132 1 Cs d -2 - 355 -1.701998 0.001197 1 Cs d 2 351 -0.001197 -1.701998 1 Cs d -2 - 340 1.679379 -0.001181 1 Cs d 2 336 0.001181 1.679379 1 Cs d -2 - 124 -0.000955 -1.358309 1 Cs d -1 126 1.358309 -0.000955 1 Cs d 1 - + 341 0.414627 2.682844 1 Cs d -2 345 2.682844 -0.414627 1 Cs d 2 + 346 -0.377628 -2.443442 1 Cs d -2 350 -2.443442 0.377628 1 Cs d 2 + 351 0.259777 1.680886 1 Cs d -2 355 1.680886 -0.259777 1 Cs d 2 + 336 -0.256325 -1.658548 1 Cs d -2 340 -1.658548 0.256325 1 Cs d 2 + 126 -1.342692 0.207439 1 Cs d 1 124 0.207201 1.340230 1 Cs d -1 + Vector 305 Occ=0.000000D+00 E= 3.215397D+02 - MO Center= 4.1D-13, 4.2D-13, -3.0D-15, r^2= 1.1D-02 + MO Center= 1.5D-13, -1.8D-13, -3.4D-15, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 0.840344 -2.922162 1 Cs d 2 123 2.922161 0.840344 1 Cs d -2 - 132 -0.761597 2.648333 1 Cs d 2 128 -2.648332 -0.761597 1 Cs d -2 - 122 -0.524937 1.825383 1 Cs d 2 118 -1.825383 -0.524937 1 Cs d -2 - 137 0.522911 -1.818341 1 Cs d 2 133 1.818340 0.522911 1 Cs d -2 - 142 -0.305138 1.061067 1 Cs d 2 138 -1.061067 -0.305138 1 Cs d -2 - + 123 -2.192426 2.107015 1 Cs d -2 127 2.102883 2.195604 1 Cs d 2 + 128 1.986979 -1.909571 1 Cs d -2 132 -1.905827 -1.989859 1 Cs d 2 + 118 1.369540 -1.316186 1 Cs d -2 122 -1.313605 -1.371525 1 Cs d 2 + 133 -1.364256 1.311108 1 Cs d -2 137 1.308537 1.366234 1 Cs d 2 + 138 0.796093 -0.765079 1 Cs d -2 142 -0.763579 -0.797247 1 Cs d 2 + Vector 306 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 3.6D-13, -7.4D-15, -2.2D-13, r^2= 8.5D-03 + MO Center= 4.2D-13, 3.9D-14, 6.4D-13, r^2= 8.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 -0.003892 -2.719571 1 Cs d -1 126 2.719571 -0.003891 1 Cs d 1 - 129 0.003527 2.464726 1 Cs d -1 131 -2.464726 0.003527 1 Cs d 1 - 119 0.002431 1.698831 1 Cs d -1 121 -1.698831 0.002431 1 Cs d 1 - 134 -0.002422 -1.692277 1 Cs d -1 136 1.692277 -0.002421 1 Cs d 1 - 345 1.359825 -0.001946 1 Cs d 2 341 0.001946 1.359824 1 Cs d -2 - + 126 2.721410 -0.357712 1 Cs d 1 124 -0.363542 -2.668758 1 Cs d -1 + 131 -2.466393 0.324191 1 Cs d 1 129 0.329475 2.418675 1 Cs d -1 + 121 -1.699980 0.223451 1 Cs d 1 136 1.693421 -0.222589 1 Cs d 1 + 119 0.227093 1.667090 1 Cs d -1 134 -0.226217 -1.660658 1 Cs d -1 + 345 1.353061 -0.180961 1 Cs d 2 341 0.179676 1.342101 1 Cs d -2 + Vector 307 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= -1.2D-14, 6.1D-14, -7.0D-14, r^2= 3.9D-03 + MO Center= -1.5D-13, -6.2D-15, -3.4D-13, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 125 1.848458 2.770775 1 Cs d 0 130 -1.675243 -2.511132 1 Cs d 0 - 120 -1.154674 -1.730817 1 Cs d 0 135 1.150219 1.724139 1 Cs d 0 - 342 1.599754 -1.067238 1 Cs d -1 344 1.067238 1.599754 1 Cs d 1 - 347 -1.449845 0.967230 1 Cs d -1 349 -0.967230 -1.449845 1 Cs d 1 - 140 -0.671194 -1.006097 1 Cs d 0 337 -0.999316 0.666670 1 Cs d -1 - + 125 3.326431 0.166457 1 Cs d 0 130 -3.014718 -0.150859 1 Cs d 0 + 120 -2.077917 -0.103980 1 Cs d 0 135 2.069900 0.103579 1 Cs d 0 + 342 0.088585 -1.930348 1 Cs d -1 344 1.910794 0.103628 1 Cs d 1 + 347 -0.080284 1.749459 1 Cs d -1 349 -1.731738 -0.093917 1 Cs d 1 + 140 -1.207861 -0.060442 1 Cs d 0 337 -0.055336 1.205828 1 Cs d -1 + Vector 308 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 5.7D-14, -3.2D-15, -7.2D-14, r^2= 4.2D-03 + MO Center= -1.2D-13, -1.3D-14, -3.3D-13, r^2= 4.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 343 -3.330841 0.000796 1 Cs d 0 348 3.018716 -0.000721 1 Cs d 0 - 338 2.080672 -0.000497 1 Cs d 0 353 -2.072645 0.000495 1 Cs d 0 - 126 1.923007 -0.000459 1 Cs d 1 124 0.000459 1.923007 1 Cs d -1 - 131 -1.742806 0.000416 1 Cs d 1 129 -0.000416 -1.742806 1 Cs d -1 - 358 1.209463 -0.000289 1 Cs d 0 121 -1.201242 0.000287 1 Cs d 1 - + 343 3.309505 0.366798 1 Cs d 0 348 -2.999379 -0.332426 1 Cs d 0 + 338 -2.067344 -0.229127 1 Cs d 0 353 2.059368 0.228243 1 Cs d 0 + 124 0.206818 -1.947687 1 Cs d -1 126 -1.873690 -0.216712 1 Cs d 1 + 129 -0.187437 1.765174 1 Cs d -1 131 1.698111 0.196404 1 Cs d 1 + 119 -0.129193 1.216659 1 Cs d -1 134 0.128694 -1.211965 1 Cs d -1 + Vector 309 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 2.4D-14, -2.4D-14, -1.5D-16, r^2= 2.1D-03 + MO Center= 9.4D-14, -7.1D-14, -8.9D-16, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 344 2.240393 -1.541717 1 Cs d 1 342 1.541717 2.240392 1 Cs d -1 - 349 -2.030450 1.397246 1 Cs d 1 347 -1.397247 -2.030450 1 Cs d -1 - 339 -1.399503 0.963062 1 Cs d 1 337 -0.963063 -1.399503 1 Cs d -1 - 354 1.394104 -0.959347 1 Cs d 1 352 0.959347 1.394104 1 Cs d -1 - 123 0.770837 1.120164 1 Cs d -2 127 -1.120163 0.770836 1 Cs d 2 - + 344 2.162857 -1.656899 1 Cs d 1 342 1.657794 2.144946 1 Cs d -1 + 349 -1.960181 1.501635 1 Cs d 1 347 -1.502446 -1.943948 1 Cs d -1 + 339 -1.351069 1.035013 1 Cs d 1 354 1.345857 -1.031020 1 Cs d 1 + 337 -1.035572 -1.339881 1 Cs d -1 352 1.031577 1.334712 1 Cs d -1 + 127 -1.080955 0.824445 1 Cs d 2 123 0.832854 1.072884 1 Cs d -2 + Vector 310 Occ=0.000000D+00 E= 3.215398D+02 - MO Center= 6.8D-21, -4.0D-21, 7.0D-20, r^2= 5.6D-16 + MO Center= 1.8D-14, -1.9D-15, 1.3D-14, r^2= 3.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 341 -0.000502 3.040593 1 Cs d -2 345 -3.040593 -0.000502 1 Cs d 2 - 346 0.000455 -2.755666 1 Cs d -2 350 2.755666 0.000455 1 Cs d 2 - 336 0.000314 -1.899364 1 Cs d -2 340 1.899363 0.000314 1 Cs d 2 - 351 -0.000312 1.892036 1 Cs d -2 355 -1.892035 -0.000312 1 Cs d 2 - 356 0.000182 -1.104071 1 Cs d -2 360 1.104071 0.000182 1 Cs d 2 - + 341 -0.355050 -3.019105 1 Cs d -2 345 3.015709 -0.354594 1 Cs d 2 + 346 0.321779 2.736192 1 Cs d -2 350 -2.733114 0.321366 1 Cs d 2 + 336 0.221788 1.885940 1 Cs d -2 340 -1.883819 0.221504 1 Cs d 2 + 351 -0.220933 -1.878664 1 Cs d -2 355 1.876551 -0.220649 1 Cs d 2 + 356 0.128922 1.096268 1 Cs d -2 360 -1.095035 0.128757 1 Cs d 2 + Vector 311 Occ=0.000000D+00 E= 5.237768D+02 - MO Center= -1.7D-12, 1.1D-12, 1.7D-13, r^2= 5.4D-03 + MO Center= -1.2D-13, -6.4D-14, 4.0D-13, r^2= 5.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -4.214708 2.719130 1 Cs px 63 2.719130 4.214708 1 Cs py - 282 4.214700 -2.719124 1 Cs pz 59 3.710768 -2.394011 1 Cs px - 60 -2.394011 -3.710768 1 Cs py 279 -3.710760 2.394006 1 Cs pz - 65 3.465846 -2.235999 1 Cs px 66 -2.235999 -3.465846 1 Cs py - 285 -3.465839 2.235995 1 Cs pz 68 -2.441518 1.575151 1 Cs px - + 62 -4.965316 -0.709275 1 Cs px 63 -0.709275 4.965316 1 Cs py + 282 4.965306 0.709273 1 Cs pz 59 4.371627 0.624469 1 Cs px + 60 0.624469 -4.371627 1 Cs py 279 -4.371618 -0.624467 1 Cs pz + 65 4.083087 0.583252 1 Cs px 66 0.583252 -4.083087 1 Cs py + 285 -4.083079 -0.583251 1 Cs pz 68 -2.876333 -0.410872 1 Cs px + Vector 312 Occ=0.000000D+00 E= 5.237769D+02 - MO Center= -5.8D-13, -1.2D-13, -7.2D-13, r^2= 5.0D-03 + MO Center= 6.3D-14, -3.3D-14, 1.4D-12, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 4.822939 -1.377216 1 Cs pz 280 4.822929 -1.377213 1 Cs px - 281 1.377213 4.822929 1 Cs py 61 -4.246274 1.212546 1 Cs pz - 277 -4.246265 1.212543 1 Cs px 278 -1.212543 -4.246265 1 Cs py - 67 -3.966008 1.132515 1 Cs pz 283 -3.966000 1.132512 1 Cs px - 284 -1.132512 -3.966000 1 Cs py 70 2.793857 -0.797801 1 Cs pz - + 64 -4.880597 1.156391 1 Cs pz 281 -1.156389 -4.880587 1 Cs py + 280 -4.880587 1.156389 1 Cs px 61 4.297038 -1.018125 1 Cs pz + 278 1.018123 4.297029 1 Cs py 277 4.297029 -1.018123 1 Cs px + 67 4.013421 -0.950926 1 Cs pz 284 0.950924 4.013413 1 Cs py + 283 4.013413 -0.950924 1 Cs px 70 -2.827257 0.669880 1 Cs pz + Vector 313 Occ=0.000000D+00 E= 5.449794D+02 - MO Center= -2.0D-12, 4.4D-13, 3.8D-13, r^2= 7.7D-03 + MO Center= 4.4D-13, 1.9D-13, 2.8D-13, r^2= 7.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -4.642370 -3.944694 1 Cs px 63 3.944688 -4.642363 1 Cs py - 59 4.176245 3.548620 1 Cs px 60 -3.548615 4.176239 1 Cs py - 65 3.777316 3.209644 1 Cs px 66 -3.209639 3.777310 1 Cs py - 68 -2.651016 -2.252609 1 Cs px 69 2.252606 -2.651012 1 Cs py - 56 -2.009988 -1.707918 1 Cs px 57 1.707916 -2.009985 1 Cs py - + 63 -2.149977 -5.699987 1 Cs py 62 -5.699962 2.149995 1 Cs px + 60 1.934105 5.127670 1 Cs py 59 5.127648 -1.934121 1 Cs px + 66 1.749353 4.637858 1 Cs py 65 4.637838 -1.749367 1 Cs px + 69 -1.227740 -3.254966 1 Cs py 68 -3.254952 1.227750 1 Cs px + 57 -0.930867 -2.467901 1 Cs py 56 -2.467890 0.930875 1 Cs px + Vector 314 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -4.7D-13, -2.5D-13, 1.8D-12, r^2= 9.5D-03 + MO Center= -1.0D-13, 5.5D-14, -1.6D-13, r^2= 3.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 64 6.755055 -1.962658 1 Cs pz 61 -6.076803 1.765594 1 Cs pz - 67 -5.496326 1.596939 1 Cs pz 70 3.857460 -1.120772 1 Cs pz - 280 -3.377545 0.981334 1 Cs px 281 -0.981329 -3.377526 1 Cs py - 277 3.038417 -0.882801 1 Cs px 278 0.882797 3.038400 1 Cs py - 58 2.924709 -0.849764 1 Cs pz 283 2.748177 -0.798473 1 Cs px - + 64 4.158776 -5.673392 1 Cs pz 61 -3.741207 5.103746 1 Cs pz + 67 -3.383835 4.616219 1 Cs pz 70 2.374861 -3.239779 1 Cs pz + 280 -2.079401 2.836708 1 Cs px 281 -2.836697 -2.079384 1 Cs py + 277 1.870615 -2.551883 1 Cs px 278 2.551874 1.870600 1 Cs py + 58 1.800609 -2.456386 1 Cs pz 283 1.691928 -2.308119 1 Cs px + Vector 315 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -4.0D-13, 2.5D-13, -7.8D-14, r^2= 2.6D-03 + MO Center= -9.4D-15, -2.5D-13, 1.4D-13, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 282 -4.822508 5.121169 1 Cs pz 279 4.338296 -4.606969 1 Cs pz - 285 3.923887 -4.166896 1 Cs pz 288 -2.753883 2.924433 1 Cs pz - 63 2.560584 2.411253 1 Cs py 62 -2.411243 2.560573 1 Cs px - 60 -2.303485 -2.169148 1 Cs py 59 2.169138 -2.303474 1 Cs px - 276 -2.087982 2.217292 1 Cs pz 66 -2.083448 -1.961943 1 Cs py - + 282 0.120345 7.033382 1 Cs pz 279 -0.108261 -6.327184 1 Cs pz + 285 -0.097920 -5.722790 1 Cs pz 288 0.068723 4.016399 1 Cs pz + 62 0.060195 3.516697 1 Cs px 63 3.516669 -0.060150 1 Cs py + 59 -0.054151 -3.163597 1 Cs px 60 -3.163572 0.054110 1 Cs py + 276 0.052105 3.045215 1 Cs pz 65 -0.048978 -2.861400 1 Cs px + Vector 316 Occ=0.000000D+00 E= 5.449795D+02 - MO Center= -1.7D-19, -4.5D-19, -7.5D-18, r^2= 2.7D-14 + MO Center= 2.2D-19, 5.5D-18, -4.1D-18, r^2= 1.4D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 281 -0.593293 6.063021 1 Cs py 280 -6.063010 -0.593293 1 Cs px - 278 0.533723 -5.454254 1 Cs py 277 5.454243 0.533722 1 Cs px - 284 0.482740 -4.933245 1 Cs py 283 4.933236 0.482739 1 Cs px - 287 -0.338799 3.462276 1 Cs py 286 -3.462270 -0.338799 1 Cs px - 275 -0.256876 2.625082 1 Cs py 274 -2.625077 -0.256875 1 Cs px - + 281 -5.892462 1.546322 1 Cs py 280 -1.546315 -5.892453 1 Cs px + 278 5.300820 -1.391061 1 Cs py 277 1.391055 5.300811 1 Cs px + 284 4.794468 -1.258182 1 Cs py 283 1.258176 4.794460 1 Cs px + 287 -3.364879 0.883024 1 Cs py 286 -0.883020 -3.364873 1 Cs px + 275 -2.551236 0.669505 1 Cs py 274 -0.669502 -2.551232 1 Cs px + Vector 317 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 2.0D-14, -2.8D-15, -3.5D-16, r^2= 3.5D-03 + MO Center= 2.5D-15, -1.3D-14, 2.2D-15, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.166872 2.402827 1 Cs d 2 118 2.402827 0.166872 1 Cs d -2 - 123 -2.101715 -0.145961 1 Cs d -2 127 0.145961 -2.101715 1 Cs d 2 - 117 0.115075 -1.656992 1 Cs d 2 113 -1.656992 -0.115075 1 Cs d -2 - 128 1.482351 0.102947 1 Cs d -2 132 -0.102947 1.482351 1 Cs d 2 - 337 -1.201408 -0.083436 1 Cs d -1 339 -0.083436 1.201408 1 Cs d 1 - + 122 -0.640673 2.247791 1 Cs d 2 118 2.247791 0.640673 1 Cs d -2 + 127 0.560387 -1.966108 1 Cs d 2 123 -1.966108 -0.560387 1 Cs d -2 + 117 0.441809 -1.550079 1 Cs d 2 113 -1.550079 -0.441809 1 Cs d -2 + 132 -0.395244 1.386707 1 Cs d 2 128 1.386707 0.395244 1 Cs d -2 + 337 -1.122830 -0.391625 1 Cs d -1 339 -0.249044 1.124952 1 Cs d 1 + Vector 318 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= -9.0D-16, -6.3D-16, -2.4D-14, r^2= 2.6D-03 + MO Center= -1.2D-14, -5.3D-15, -3.1D-14, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 -2.408606 0.000319 1 Cs d 0 343 2.106770 -0.000279 1 Cs d 0 - 121 -2.085923 0.000276 1 Cs d 1 119 -0.000276 -2.085923 1 Cs d -1 - 126 1.824525 -0.000241 1 Cs d 1 124 0.000241 1.824524 1 Cs d -1 - 333 1.660977 -0.000220 1 Cs d 0 348 -1.485917 0.000197 1 Cs d 0 - 116 1.438455 -0.000190 1 Cs d 1 114 0.000190 1.438455 1 Cs d -1 - + 338 -2.338313 -0.027011 1 Cs d 0 343 2.045287 0.023626 1 Cs d 0 + 121 -2.025516 -0.023316 1 Cs d 1 119 0.023470 -2.024580 1 Cs d -1 + 126 1.771687 0.020394 1 Cs d 1 124 -0.020529 1.770868 1 Cs d -1 + 333 1.612504 0.018627 1 Cs d 0 348 -1.442552 -0.016664 1 Cs d 0 + 116 1.396798 0.016078 1 Cs d 1 114 -0.016185 1.396153 1 Cs d -1 + Vector 319 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 7.9D-16, 1.4D-15, -4.3D-15, r^2= 1.9D-04 + MO Center= -1.3D-15, -3.6D-14, 8.9D-14, r^2= 3.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -0.563031 -2.341888 1 Cs d 0 125 0.492475 2.048413 1 Cs d 0 - 339 0.487597 2.028125 1 Cs d 1 337 2.028125 -0.487597 1 Cs d -1 - 344 -0.426494 -1.773970 1 Cs d 1 342 -1.773970 0.426494 1 Cs d -1 - 115 0.388267 1.614969 1 Cs d 0 130 -0.347345 -1.444757 1 Cs d 0 - 334 -0.336248 -1.398598 1 Cs d 1 332 -1.398598 0.336248 1 Cs d -1 - + 120 -2.406872 -0.036106 1 Cs d 0 125 2.105254 0.031581 1 Cs d 0 + 339 2.094767 -0.005086 1 Cs d 1 337 0.067623 -2.074039 1 Cs d -1 + 344 -1.832260 0.004449 1 Cs d 1 342 -0.059149 1.814130 1 Cs d -1 + 115 1.659782 0.024898 1 Cs d 0 130 -1.484847 -0.022274 1 Cs d 0 + 334 -1.444554 0.003507 1 Cs d 1 332 -0.046633 1.430260 1 Cs d -1 + Vector 320 Occ=0.000000D+00 E= 7.839560D+02 - MO Center= 3.4D-16, -2.8D-16, -1.4D-14, r^2= 8.6D-04 + MO Center= 1.3D-14, 2.0D-15, -3.3D-15, r^2= 8.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 336 0.004906 2.408605 1 Cs d -2 340 2.408605 -0.004906 1 Cs d 2 - 341 -0.004292 -2.106770 1 Cs d -2 345 -2.106770 0.004292 1 Cs d 2 - 331 -0.003383 -1.660977 1 Cs d -2 335 -1.660977 0.003383 1 Cs d 2 - 346 0.003027 1.485916 1 Cs d -2 350 1.485916 -0.003027 1 Cs d 2 - 119 0.002453 1.204308 1 Cs d -1 121 -1.204307 0.002453 1 Cs d 1 - + 340 -2.376640 0.391040 1 Cs d 2 336 -0.391040 -2.376640 1 Cs d -2 + 345 2.078810 -0.342037 1 Cs d 2 341 0.342037 2.078810 1 Cs d -2 + 335 1.638934 -0.269662 1 Cs d 2 331 0.269662 1.638934 1 Cs d -2 + 350 -1.466196 0.241240 1 Cs d 2 346 -0.241240 -1.466196 1 Cs d -2 + 119 -0.195491 -1.190869 1 Cs d -1 121 1.185781 -0.195551 1 Cs d 1 + Vector 321 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -3.9D-14, -5.1D-14, -3.7D-16, r^2= 4.3D-03 + MO Center= 1.9D-14, 5.0D-14, -6.8D-16, r^2= 4.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.263842 2.680126 1 Cs d 2 118 -2.680126 -0.263842 1 Cs d -2 - 127 0.229661 -2.332916 1 Cs d 2 123 2.332916 0.229661 1 Cs d -2 - 117 0.184009 -1.869182 1 Cs d 2 113 1.869182 0.184009 1 Cs d -2 - 132 -0.161710 1.642663 1 Cs d 2 128 -1.642663 -0.161710 1 Cs d -2 - 137 0.102655 -1.042774 1 Cs d 2 133 1.042774 0.102655 1 Cs d -2 - + 118 1.633348 -2.143871 1 Cs d -2 122 -2.126927 -1.648045 1 Cs d 2 + 123 -1.421749 1.866133 1 Cs d -2 127 1.851384 1.434541 1 Cs d 2 + 113 -1.139135 1.495186 1 Cs d -2 117 1.483368 1.149385 1 Cs d 2 + 128 1.001088 -1.313990 1 Cs d -2 132 -1.303604 -1.010095 1 Cs d 2 + 133 -0.635498 0.834130 1 Cs d -2 137 0.827537 0.641216 1 Cs d 2 + Vector 322 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= -3.3D-14, -1.1D-15, -1.6D-14, r^2= 3.4D-03 + MO Center= -9.2D-15, -1.1D-15, -3.0D-14, r^2= 3.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 121 2.408759 -0.004812 1 Cs d 1 119 -0.004812 -2.408758 1 Cs d -1 - 126 -2.096704 0.004189 1 Cs d 1 124 0.004189 2.096704 1 Cs d -1 - 116 -1.679924 0.003356 1 Cs d 1 114 0.003356 1.679924 1 Cs d -1 - 131 1.476340 -0.002949 1 Cs d 1 129 -0.002950 -1.476340 1 Cs d -1 - 340 1.204384 -0.002406 1 Cs d 2 336 0.002406 1.204384 1 Cs d -2 - + 119 0.478923 2.370950 1 Cs d -1 121 -2.349184 0.482437 1 Cs d 1 + 124 -0.416878 -2.063794 1 Cs d -1 126 2.044848 -0.419937 1 Cs d 1 + 114 -0.334012 -1.653556 1 Cs d -1 116 1.638376 -0.336463 1 Cs d 1 + 129 0.293534 1.453168 1 Cs d -1 131 -1.439827 0.295688 1 Cs d 1 + 340 -1.185597 0.239788 1 Cs d 2 336 -0.240894 -1.174480 1 Cs d -2 + Vector 323 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 3.6D-15, -1.9D-15, -5.8D-16, r^2= 2.6D-04 + MO Center= -5.2D-14, 1.3D-13, -2.8D-13, r^2= 5.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -0.662611 -2.874742 1 Cs d 0 125 0.576770 2.502320 1 Cs d 0 - 115 0.462120 2.004912 1 Cs d 0 130 -0.406118 -1.761944 1 Cs d 0 - 339 -0.382560 -1.659740 1 Cs d 1 337 -1.659740 0.382560 1 Cs d -1 - 344 0.332999 1.444721 1 Cs d 1 342 1.444721 -0.333000 1 Cs d -1 - 334 0.266806 1.157542 1 Cs d 1 332 1.157541 -0.266807 1 Cs d -1 - + 120 -2.928101 -0.097551 1 Cs d 0 125 2.548766 0.084913 1 Cs d 0 + 115 2.042126 0.068034 1 Cs d 0 339 -1.901007 0.126218 1 Cs d 1 + 130 -1.794648 -0.059789 1 Cs d 0 344 1.654732 -0.109866 1 Cs d 1 + 337 -0.238860 1.480087 1 Cs d -1 334 1.325807 -0.088027 1 Cs d 1 + 342 0.207916 -1.288342 1 Cs d -1 349 -1.165137 0.077359 1 Cs d 1 + Vector 324 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 5.5D-15, -4.1D-16, -6.0D-15, r^2= 1.7D-03 + MO Center= 2.5D-14, 2.6D-15, 1.9D-14, r^2= 1.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 338 2.950128 -0.000464 1 Cs d 0 343 -2.567939 0.000404 1 Cs d 0 - 333 -2.057488 0.000324 1 Cs d 0 348 1.808148 -0.000285 1 Cs d 0 - 119 -0.000268 -1.703250 1 Cs d -1 121 -1.703249 0.000268 1 Cs d 1 - 124 0.000233 1.482595 1 Cs d -1 126 1.482593 -0.000233 1 Cs d 1 - 114 0.000187 1.187886 1 Cs d -1 116 1.187886 -0.000187 1 Cs d 1 - + 338 -2.911967 -0.469626 1 Cs d 0 343 2.534723 0.408786 1 Cs d 0 + 333 2.030874 0.327528 1 Cs d 0 348 -1.784760 -0.287836 1 Cs d 0 + 121 1.696004 0.268124 1 Cs d 1 119 -0.274151 1.666432 1 Cs d -1 + 126 -1.476287 -0.233389 1 Cs d 1 124 0.238635 -1.450546 1 Cs d -1 + 116 -1.182833 -0.186996 1 Cs d 1 114 0.191199 -1.162209 1 Cs d -1 + Vector 325 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 6.0D-15, 8.9D-15, -2.4D-17, r^2= 8.6D-04 + MO Center= -1.5D-14, -3.5D-14, -2.1D-14, r^2= 9.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 337 -2.398514 -0.222015 1 Cs d -1 339 -0.222015 2.398514 1 Cs d 1 - 342 2.087787 0.193253 1 Cs d -1 344 0.193253 -2.087787 1 Cs d 1 - 332 1.672780 0.154838 1 Cs d -1 334 0.154838 -1.672779 1 Cs d 1 - 347 -1.470061 -0.136074 1 Cs d -1 349 -0.136074 1.470061 1 Cs d 1 - 118 -1.199252 -0.111007 1 Cs d -2 122 0.111007 -1.199252 1 Cs d 2 - + 337 -1.513331 -1.951303 1 Cs d -1 339 -1.553635 1.526581 1 Cs d 1 + 342 1.317279 1.698512 1 Cs d -1 344 1.352362 -1.328813 1 Cs d 1 + 332 1.055432 1.360884 1 Cs d -1 334 1.083542 -1.064674 1 Cs d 1 + 347 -0.927528 -1.195963 1 Cs d -1 349 -0.952231 0.935650 1 Cs d 1 + 122 0.897330 -0.743763 1 Cs d 2 118 -0.776187 -0.855131 1 Cs d -2 + Vector 326 Occ=0.000000D+00 E= 7.940436D+02 - MO Center= 1.3D-21, -2.9D-22, 3.0D-21, r^2= 5.5D-16 + MO Center= -2.5D-14, -3.0D-14, 9.2D-16, r^2= 5.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 336 0.003651 -2.693079 1 Cs d -2 340 2.693079 0.003651 1 Cs d 2 - 341 -0.003178 2.344191 1 Cs d -2 345 -2.344191 -0.003178 1 Cs d 2 - 331 -0.002546 1.878216 1 Cs d -2 335 -1.878216 -0.002546 1 Cs d 2 - 346 0.002237 -1.650602 1 Cs d -2 350 1.650602 0.002237 1 Cs d 2 - 351 -0.001420 1.047814 1 Cs d -2 355 -1.047814 -0.001420 1 Cs d 2 - + 340 -2.600846 -0.257981 1 Cs d 2 336 -0.258317 2.599192 1 Cs d -2 + 345 2.263907 0.224560 1 Cs d 2 341 0.224852 -2.262467 1 Cs d -2 + 335 1.813891 0.179922 1 Cs d 2 331 0.180156 -1.812737 1 Cs d -2 + 350 -1.594072 -0.158118 1 Cs d 2 346 -0.158324 1.593058 1 Cs d -2 + 355 1.011928 0.100374 1 Cs d 2 351 0.100505 -1.011285 1 Cs d -2 + Vector 327 Occ=0.000000D+00 E= 8.082075D+02 - MO Center= 7.5D-12, 8.6D-12, -1.9D-12, r^2= 1.3D-02 + MO Center= 6.3D-13, -1.0D-12, -1.6D-12, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 14.508944 2.562967 1 Cs s 19 -13.945036 -2.463354 1 Cs s - 20 10.876560 1.921316 1 Cs s 17 -10.354506 -1.829096 1 Cs s - 21 -7.476780 -1.320754 1 Cs s 22 4.591803 0.811130 1 Cs s - 16 3.847268 0.679610 1 Cs s 23 -2.544511 -0.449481 1 Cs s - 24 1.258830 0.222369 1 Cs s 15 -0.689588 -0.121814 1 Cs s - + 18 -14.733576 0.000000 1 Cs s 19 14.160937 -0.000000 1 Cs s + 20 -11.044954 -0.000000 1 Cs s 17 10.514817 -0.000000 1 Cs s + 21 7.592538 0.000000 1 Cs s 22 -4.662895 -0.000000 1 Cs s + 16 -3.906833 0.000000 1 Cs s 23 2.583906 0.000000 1 Cs s + 24 -1.278319 -0.000000 1 Cs s 15 0.700265 -0.000000 1 Cs s + Vector 328 Occ=0.000000D+00 E= 8.082077D+02 - MO Center= 6.4D-22, 1.9D-22, 1.7D-22, r^2= 4.5D-21 + MO Center= 3.0D-21, -8.3D-21, -8.1D-21, r^2= 6.1D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 236 -14.561930 -2.242412 1 Cs s 237 13.995961 2.155257 1 Cs s - 238 -10.916279 -1.681013 1 Cs s 235 10.392321 1.600328 1 Cs s - 239 7.504084 1.155564 1 Cs s 240 -4.608572 -0.709680 1 Cs s - 234 -3.861319 -0.594610 1 Cs s 241 2.553804 0.393264 1 Cs s - 242 -1.263427 -0.194557 1 Cs s 233 0.692107 0.106579 1 Cs s - + 236 2.731934 -14.478078 1 Cs s 237 -2.625753 13.915368 1 Cs s + 238 2.047981 -10.853420 1 Cs s 235 -1.949682 10.332479 1 Cs s + 239 -1.407826 7.460874 1 Cs s 240 0.864605 -4.582034 1 Cs s + 234 0.724414 -3.839084 1 Cs s 241 -0.479114 2.539098 1 Cs s + 242 0.237029 -1.256152 1 Cs s 233 -0.129845 0.688122 1 Cs s + Vector 329 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= 2.4D-13, 9.0D-14, 3.7D-14, r^2= 2.1D-03 + MO Center= 1.1D-12, 3.2D-12, -4.1D-12, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -4.155595 -0.440705 1 Cs px 60 -0.440705 4.155595 1 Cs py - 279 4.155591 0.440704 1 Cs pz 56 3.808123 0.403855 1 Cs px - 57 0.403855 -3.808123 1 Cs py 276 -3.808119 -0.403854 1 Cs pz - 62 3.373053 0.357715 1 Cs px 63 0.357715 -3.373053 1 Cs py - 282 -3.373050 -0.357715 1 Cs pz 65 -2.407076 -0.255273 1 Cs px - + 59 -3.867354 -1.583277 1 Cs px 60 -1.583277 3.867354 1 Cs py + 279 3.867350 1.583276 1 Cs pz 56 3.543983 1.450891 1 Cs px + 57 1.450891 -3.543983 1 Cs py 276 -3.543980 -1.450890 1 Cs pz + 62 3.139091 1.285130 1 Cs px 63 1.285130 -3.139091 1 Cs py + 282 -3.139087 -1.285128 1 Cs pz 65 -2.240116 -0.917093 1 Cs px + Vector 330 Occ=0.000000D+00 E= 1.315513D+03 - MO Center= -1.0D-13, 1.3D-14, -1.4D-13, r^2= 1.8D-03 + MO Center= 4.3D-12, -1.2D-12, 1.6D-12, r^2= 2.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 3.919620 1.449063 1 Cs pz 277 3.919616 1.449061 1 Cs px - 278 -1.449061 3.919616 1 Cs py 58 -3.591879 -1.327899 1 Cs pz - 274 -3.591876 -1.327897 1 Cs px 275 1.327897 -3.591876 1 Cs py - 64 -3.181515 -1.176189 1 Cs pz 280 -3.181511 -1.176188 1 Cs px - 281 1.176188 -3.181511 1 Cs py 67 2.270390 0.839351 1 Cs pz - + 61 4.148929 -0.499591 1 Cs pz 277 4.148925 -0.499590 1 Cs px + 278 0.499590 4.148925 1 Cs py 58 -3.802015 0.457817 1 Cs pz + 274 -3.802011 0.457817 1 Cs px 275 -0.457817 -3.802011 1 Cs py + 64 -3.367643 0.405513 1 Cs pz 280 -3.367639 0.405512 1 Cs px + 281 -0.405512 -3.367639 1 Cs py 67 2.403215 -0.289382 1 Cs pz + Vector 331 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= -1.4D-13, -4.4D-14, 3.8D-14, r^2= 3.0D-03 + MO Center= -9.8D-12, -6.6D-12, -1.1D-13, r^2= 3.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -3.848664 -3.277280 1 Cs px 60 3.277273 -3.848658 1 Cs py - 56 3.596265 3.062353 1 Cs px 57 -3.062346 3.596259 1 Cs py - 62 3.098479 2.638470 1 Cs px 63 -2.638464 3.098474 1 Cs py - 65 -2.205593 -1.878144 1 Cs px 66 1.878140 -2.205590 1 Cs py - 53 -1.928876 -1.642509 1 Cs px 54 1.642506 -1.928873 1 Cs py - + 59 0.981814 -4.959446 1 Cs px 60 4.958067 0.981219 1 Cs py + 56 -0.917426 4.634200 1 Cs px 57 -4.632912 -0.916870 1 Cs py + 62 -0.790438 3.992746 1 Cs px 63 -3.991636 -0.789959 1 Cs py + 65 0.562658 -2.842160 1 Cs px 66 2.841370 0.562317 1 Cs py + 53 0.492066 -2.485578 1 Cs px 54 2.484887 0.491768 1 Cs py + Vector 332 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 8.7D-15, 1.2D-14, 1.5D-14, r^2= 1.1D-03 + MO Center= 8.6D-12, -2.3D-12, 2.6D-12, r^2= 2.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 -3.094009 4.949484 1 Cs pz 58 2.891101 -4.624892 1 Cs pz - 64 2.490922 -3.984727 1 Cs pz 67 -1.773115 2.836451 1 Cs pz - 55 -1.550657 2.480586 1 Cs pz 277 1.547012 -2.474751 1 Cs px - 278 2.474738 1.547001 1 Cs py 274 -1.445557 2.312455 1 Cs px - 275 -2.312443 -1.445547 1 Cs py 280 -1.245467 1.992371 1 Cs px - + 61 4.887389 -3.191171 1 Cs pz 58 -4.566870 2.981891 1 Cs pz + 64 -3.934735 2.569145 1 Cs pz 67 2.800866 -1.828797 1 Cs pz + 55 2.449465 -1.599353 1 Cs pz 278 -1.598895 -2.444192 1 Cs py + 277 -2.443203 1.592279 1 Cs px 275 1.494038 2.283899 1 Cs py + 274 2.282975 -1.487856 1 Cs px 281 1.287237 1.967768 1 Cs py + Vector 333 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= 1.9D-13, 2.1D-14, -3.7D-14, r^2= 1.0D-03 + MO Center= 2.4D-12, 5.9D-14, 3.0D-12, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 279 -5.830029 0.284769 1 Cs pz 276 5.447690 -0.266093 1 Cs pz - 282 4.693635 -0.229261 1 Cs pz 285 -3.341074 0.163195 1 Cs pz - 273 -2.921897 0.142721 1 Cs pz 60 0.142386 2.915019 1 Cs py - 59 -2.915004 0.142383 1 Cs px 57 -0.133048 -2.723849 1 Cs py - 56 2.723835 -0.133045 1 Cs px 63 -0.114632 -2.346821 1 Cs py - + 279 2.303117 -5.363386 1 Cs pz 276 -2.152077 5.011650 1 Cs pz + 282 -1.854192 4.317950 1 Cs pz 285 1.319871 -3.073650 1 Cs pz + 273 1.154278 -2.688025 1 Cs pz 60 -2.682965 -1.151807 1 Cs py + 59 1.151308 -2.680415 1 Cs px 57 2.507014 1.076271 1 Cs py + 56 -1.075804 2.504631 1 Cs px 63 2.159999 0.927296 1 Cs py + Vector 334 Occ=0.000000D+00 E= 1.372494D+03 - MO Center= -1.5D-20, 2.3D-20, -1.2D-20, r^2= 1.5D-15 + MO Center= 5.9D-16, -3.0D-15, -5.4D-15, r^2= 3.6D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 278 4.403915 2.481595 1 Cs py 277 -2.481592 4.403906 1 Cs px - 275 -4.115102 -2.318850 1 Cs py 274 2.318847 -4.115093 1 Cs px - 281 -3.545500 -1.997881 1 Cs py 280 1.997878 -3.545493 1 Cs px - 284 2.523796 1.422153 1 Cs py 283 -1.422151 2.523791 1 Cs px - 272 2.207157 1.243727 1 Cs py 271 -1.243726 2.207152 1 Cs px - + 277 -0.794944 4.993366 1 Cs px 278 4.991285 0.791692 1 Cs py + 274 0.742811 -4.665896 1 Cs px 275 -4.663951 -0.739772 1 Cs py + 280 0.639993 -4.020055 1 Cs px 281 -4.018379 -0.637375 1 Cs py + 283 -0.455567 2.861599 1 Cs px 284 2.860406 0.453703 1 Cs py + 271 -0.398411 2.502578 1 Cs px 272 2.501535 0.396781 1 Cs py + Vector 335 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -1.2D-14, 5.1D-15, -4.6D-17, r^2= 1.4D-03 + MO Center= -1.0D-13, -6.1D-13, 5.4D-14, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 113 1.283797 -1.598091 1 Cs d -2 117 1.598091 1.283797 1 Cs d 2 - 118 -1.072021 1.334468 1 Cs d -2 122 -1.334468 -1.072021 1 Cs d 2 - 108 -0.980857 1.220987 1 Cs d -2 112 -1.220987 -0.980857 1 Cs d 2 - 123 0.766439 -0.954075 1 Cs d -2 127 0.954075 0.766439 1 Cs d 2 - 334 0.799057 0.641900 1 Cs d 1 332 -0.641898 0.799035 1 Cs d -1 - + 117 1.886969 -0.490351 1 Cs d 2 113 -0.490351 -1.886969 1 Cs d -2 + 122 -1.575692 0.409462 1 Cs d 2 118 0.409462 1.575692 1 Cs d -2 + 112 -1.441697 0.374642 1 Cs d 2 108 0.374642 1.441697 1 Cs d -2 + 127 1.126538 -0.292744 1 Cs d 2 123 -0.292744 -1.126538 1 Cs d -2 + 332 0.243290 1.027616 1 Cs d -1 334 0.859353 -0.247061 1 Cs d 1 + Vector 336 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -1.5D-14, -7.9D-17, -4.6D-15, r^2= 1.0D-03 + MO Center= -3.8D-15, 5.9D-16, -1.4D-14, r^2= 8.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 333 2.049886 -0.000420 1 Cs d 0 114 0.000362 1.775256 1 Cs d -1 - 116 1.775250 -0.000366 1 Cs d 1 338 -1.711734 0.000351 1 Cs d 0 - 328 -1.566170 0.000321 1 Cs d 0 119 -0.000303 -1.482408 1 Cs d -1 - 121 -1.482403 0.000306 1 Cs d 1 109 -0.000277 -1.356346 1 Cs d -1 - 111 -1.356341 0.000280 1 Cs d 1 343 1.223801 -0.000251 1 Cs d 0 - + 333 1.357190 -1.402968 1 Cs d 0 114 1.243136 1.452349 1 Cs d -1 + 338 -1.133306 1.171532 1 Cs d 0 119 -1.038067 -1.212768 1 Cs d -1 + 328 -1.036931 1.071907 1 Cs d 0 116 0.898372 -1.186875 1 Cs d 1 + 109 -0.949791 -1.109636 1 Cs d -1 121 -0.750175 0.991087 1 Cs d 1 + 343 0.810255 -0.837585 1 Cs d 0 124 0.742164 0.867066 1 Cs d -1 + Vector 337 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -5.3D-15, -3.7D-15, -3.9D-15, r^2= 9.0D-04 + MO Center= 1.5D-13, -3.8D-13, 1.3D-12, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 1.647278 -1.220044 1 Cs d 0 332 1.056589 1.426591 1 Cs d -1 - 334 -1.426578 1.056589 1 Cs d 1 120 -1.375541 1.018784 1 Cs d 0 - 110 -1.258567 0.932148 1 Cs d 0 337 -0.882293 -1.191259 1 Cs d -1 - 339 1.191248 -0.882293 1 Cs d 1 327 -0.807264 -1.089956 1 Cs d -1 - 329 1.089946 -0.807263 1 Cs d 1 125 0.983440 -0.728377 1 Cs d 0 - + 115 -2.045768 -0.042322 1 Cs d 0 334 1.822181 0.023537 1 Cs d 1 + 332 0.049767 -1.721193 1 Cs d -1 120 1.708295 0.035340 1 Cs d 0 + 110 1.563024 0.032335 1 Cs d 0 339 -1.521591 -0.019654 1 Cs d 1 + 337 -0.041558 1.437263 1 Cs d -1 329 -1.392197 -0.017983 1 Cs d 1 + 327 -0.038024 1.315040 1 Cs d -1 125 -1.221342 -0.025267 1 Cs d 0 + Vector 338 Occ=0.000000D+00 E= 1.916757D+03 - MO Center= -2.6D-15, 2.4D-17, 8.7D-16, r^2= 3.5D-04 + MO Center= -7.4D-12, 3.9D-12, 1.8D-12, r^2= 6.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 331 -0.046583 2.049357 1 Cs d -2 335 2.049357 0.046583 1 Cs d 2 - 336 0.038898 -1.711292 1 Cs d -2 340 -1.711292 -0.038898 1 Cs d 2 - 326 0.035590 -1.565766 1 Cs d -2 330 -1.565766 -0.035590 1 Cs d 2 - 341 -0.027810 1.223485 1 Cs d -2 345 1.223485 0.027810 1 Cs d 2 - 116 -1.024684 -0.023288 1 Cs d 1 114 -0.023294 1.024673 1 Cs d -1 - + 331 -0.193369 -1.905915 1 Cs d -2 335 -1.905915 0.193369 1 Cs d 2 + 336 0.161471 1.591513 1 Cs d -2 340 1.591513 -0.161471 1 Cs d 2 + 326 0.147739 1.456172 1 Cs d -2 330 1.456172 -0.147739 1 Cs d 2 + 116 1.234157 -0.387429 1 Cs d 1 341 -0.115443 -1.137849 1 Cs d -2 + 345 -1.137849 0.115443 1 Cs d 2 121 -1.030569 0.323518 1 Cs d 1 + Vector 339 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -2.8D-21, -8.4D-22, -5.5D-21, r^2= 4.9D-14 + MO Center= -1.1D-13, -1.6D-13, 1.6D-13, r^2= 3.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 331 0.056700 2.287152 1 Cs d -2 335 -2.287149 0.056700 1 Cs d 2 - 336 -0.047108 -1.900217 1 Cs d -2 340 1.900215 -0.047107 1 Cs d 2 - 326 -0.043867 -1.769502 1 Cs d -2 330 1.769500 -0.043867 1 Cs d 2 - 341 0.033632 1.356633 1 Cs d -2 345 -1.356632 0.033632 1 Cs d 2 - 346 -0.022501 -0.907647 1 Cs d -2 350 0.907645 -0.022501 1 Cs d 2 - + 335 1.943723 0.123090 1 Cs d 2 331 -0.116130 -1.723916 1 Cs d -2 + 340 -1.614889 -0.102266 1 Cs d 2 330 -1.503802 -0.095231 1 Cs d 2 + 336 0.096484 1.432268 1 Cs d -2 326 0.089847 1.333743 1 Cs d -2 + 345 1.152927 0.073011 1 Cs d 2 333 -1.014250 -0.515938 1 Cs d 0 + 341 -0.068883 -1.022548 1 Cs d -2 116 0.805385 0.537097 1 Cs d 1 + Vector 340 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 6.5D-16, 3.8D-15, -3.5D-18, r^2= 3.4D-04 + MO Center= 1.2D-12, 1.5D-12, -5.5D-13, r^2= 5.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 334 -1.567586 -1.315338 1 Cs d 1 332 1.315341 -1.567569 1 Cs d -1 - 339 1.302386 1.092812 1 Cs d 1 337 -1.092815 1.302371 1 Cs d -1 - 329 1.212795 1.017638 1 Cs d 1 327 -1.017641 1.212782 1 Cs d -1 - 344 -0.929820 -0.780198 1 Cs d 1 342 0.780200 -0.929810 1 Cs d -1 - 113 0.657672 -0.783794 1 Cs d -2 117 0.783783 0.657667 1 Cs d 2 - + 332 0.573041 1.983306 1 Cs d -1 337 -0.476095 -1.647775 1 Cs d -1 + 334 1.569572 -0.621077 1 Cs d 1 327 -0.443345 -1.534425 1 Cs d -1 + 339 -1.304036 0.516004 1 Cs d 1 329 -1.214332 0.480509 1 Cs d 1 + 113 0.841888 0.961146 1 Cs d -2 342 0.339901 1.176406 1 Cs d -1 + 118 -0.699460 -0.798542 1 Cs d -2 344 0.930998 -0.368394 1 Cs d 1 + Vector 341 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= 1.3D-15, -5.3D-17, -2.5D-15, r^2= 6.9D-04 + MO Center= -2.4D-12, 5.6D-13, -1.5D-12, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 333 -2.506217 0.000379 1 Cs d 0 338 2.082222 -0.000315 1 Cs d 0 - 328 1.938987 -0.000293 1 Cs d 0 343 -1.486573 0.000225 1 Cs d 0 - 114 0.000216 1.446971 1 Cs d -1 116 1.446960 -0.000221 1 Cs d 1 - 119 -0.000180 -1.202176 1 Cs d -1 121 -1.202167 0.000184 1 Cs d 1 - 109 -0.000167 -1.119479 1 Cs d -1 111 -1.119470 0.000171 1 Cs d 1 - + 116 -1.567779 -1.325898 1 Cs d 1 121 1.302547 1.101586 1 Cs d 1 + 331 0.496853 -1.514305 1 Cs d -2 111 1.212945 1.025808 1 Cs d 1 + 336 -0.412796 1.258119 1 Cs d -2 333 1.143599 0.582516 1 Cs d 0 + 326 -0.384400 1.171573 1 Cs d -2 126 -0.929935 -0.786462 1 Cs d 1 + 338 -0.950128 -0.483967 1 Cs d 0 328 -0.884769 -0.450675 1 Cs d 0 + Vector 342 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -5.0D-15, 4.6D-15, -4.7D-15, r^2= 1.2D-03 + MO Center= -1.5D-14, 2.0D-13, 2.0D-13, r^2= 7.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 1.931617 -1.596866 1 Cs d 0 120 -1.604831 1.326713 1 Cs d 0 - 110 -1.494435 1.235449 1 Cs d 0 125 1.145746 -0.947188 1 Cs d 0 - 332 -0.921949 -1.115232 1 Cs d -1 334 1.115207 -0.921954 1 Cs d 1 - 337 0.765976 0.926560 1 Cs d -1 339 -0.926539 0.765980 1 Cs d 1 - 327 0.713285 0.862822 1 Cs d -1 329 -0.862803 0.713288 1 Cs d 1 - + 114 1.472697 -1.823151 1 Cs d -1 119 -1.223550 1.514715 1 Cs d -1 + 109 -1.139382 1.410518 1 Cs d -1 333 1.535612 0.781824 1 Cs d 0 + 338 -1.275821 -0.649557 1 Cs d 0 124 0.873536 -1.081409 1 Cs d -1 + 328 -1.188058 -0.604874 1 Cs d 0 335 0.894861 0.511486 1 Cs d 2 + 343 0.910854 0.463742 1 Cs d 0 129 -0.584434 0.723510 1 Cs d -1 + Vector 343 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -1.8D-14, 3.0D-16, -1.9D-15, r^2= 1.4D-03 + MO Center= -4.6D-13, 1.2D-12, -4.7D-12, r^2= 2.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 116 -2.045748 -0.048466 1 Cs d 1 114 -0.048469 2.045740 1 Cs d -1 - 121 1.699653 0.040267 1 Cs d 1 119 0.040269 -1.699647 1 Cs d -1 - 111 1.582735 0.037497 1 Cs d 1 109 0.037499 -1.582729 1 Cs d -1 - 126 -1.213443 -0.028748 1 Cs d 1 124 -0.028750 1.213439 1 Cs d -1 - 335 -1.022875 -0.024234 1 Cs d 2 331 0.024233 -1.022869 1 Cs d -2 - + 115 -2.452221 -0.284251 1 Cs d 0 120 2.037361 0.236162 1 Cs d 0 + 110 1.897212 0.219917 1 Cs d 0 334 -1.709667 -0.065291 1 Cs d 1 + 125 -1.454545 -0.168605 1 Cs d 0 339 1.420430 0.054245 1 Cs d 1 + 329 1.322719 0.050514 1 Cs d 1 332 -0.262934 1.121914 1 Cs d -1 + 344 -1.014096 -0.038728 1 Cs d 1 130 0.973154 0.112804 1 Cs d 0 + Vector 344 Occ=0.000000D+00 E= 1.949424D+03 - MO Center= -2.3D-14, -1.4D-14, -4.7D-17, r^2= 1.7D-03 + MO Center= 6.4D-12, -3.8D-12, -3.4D-13, r^2= 1.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 1.651043 -1.583773 1 Cs d 2 113 1.583771 1.651039 1 Cs d -2 - 122 -1.371724 1.315835 1 Cs d 2 118 -1.315832 -1.371720 1 Cs d -2 - 112 -1.277364 1.225319 1 Cs d 2 108 -1.225317 -1.277360 1 Cs d -2 - 127 0.979323 -0.939422 1 Cs d 2 123 0.939420 0.979320 1 Cs d -2 - 132 -0.655210 0.628514 1 Cs d 2 128 -0.628513 -0.655208 1 Cs d -2 - + 117 -0.485154 2.076284 1 Cs d 2 113 -1.931092 -0.052461 1 Cs d -2 + 122 0.403077 -1.725024 1 Cs d 2 112 0.375350 -1.606360 1 Cs d 2 + 118 1.604395 0.043586 1 Cs d -2 108 1.494030 0.040588 1 Cs d -2 + 127 -0.287771 1.231556 1 Cs d 2 123 -1.145435 -0.031117 1 Cs d -2 + 132 0.192531 -0.823965 1 Cs d 2 335 0.781169 0.206652 1 Cs d 2 + Vector 345 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= 1.2D-12, 1.2D-12, -4.3D-13, r^2= 4.4D-03 + MO Center= -2.1D-13, -2.1D-13, -1.1D-13, r^2= 4.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 11.666550 1.534397 1 Cs s 18 -10.497188 -1.380601 1 Cs s - 16 -9.725807 -1.279148 1 Cs s 19 8.272226 1.087972 1 Cs s - 20 -6.032022 -0.793338 1 Cs s 15 4.437428 0.583615 1 Cs s - 21 4.098711 0.539067 1 Cs s 22 -2.530494 -0.332813 1 Cs s - 23 1.413290 0.185877 1 Cs s 14 -0.778473 -0.102386 1 Cs s - + 17 -11.767020 0.000000 1 Cs s 18 10.587588 -0.000000 1 Cs s + 16 9.809564 -0.000000 1 Cs s 19 -8.343465 0.000000 1 Cs s + 20 6.083969 -0.000000 1 Cs s 15 -4.475643 0.000000 1 Cs s + 21 -4.134008 0.000000 1 Cs s 22 2.552286 -0.000000 1 Cs s + 23 -1.425461 0.000000 1 Cs s 14 0.785177 -0.000000 1 Cs s + Vector 346 Occ=0.000000D+00 E= 2.314468D+03 - MO Center= -3.2D-22, -3.2D-23, -5.1D-22, r^2= 6.5D-21 + MO Center= -1.7D-17, 7.4D-17, 7.9D-17, r^2= 9.7D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 235 11.765282 0.202225 1 Cs s 236 -10.586024 -0.181956 1 Cs s - 234 -9.808115 -0.168585 1 Cs s 237 8.342232 0.143389 1 Cs s - 238 -6.083070 -0.104558 1 Cs s 233 4.474982 0.076917 1 Cs s - 239 4.133398 0.071046 1 Cs s 240 -2.551909 -0.043863 1 Cs s - 241 1.425250 0.024498 1 Cs s 232 -0.785061 -0.013494 1 Cs s - + 235 -1.010545 11.723547 1 Cs s 236 0.909256 -10.548472 1 Cs s + 234 0.842440 -9.773323 1 Cs s 237 -0.716532 8.312640 1 Cs s + 238 0.522488 -6.061492 1 Cs s 233 -0.384366 4.459108 1 Cs s + 239 -0.355026 4.118735 1 Cs s 240 0.219189 -2.542857 1 Cs s + 241 -0.122418 1.420194 1 Cs s 232 0.067431 -0.782276 1 Cs s + Vector 347 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= 7.8D-14, 4.3D-16, 7.6D-15, r^2= 8.0D-04 + MO Center= 5.7D-14, 8.2D-14, 1.7D-14, r^2= 8.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -3.155578 0.143667 1 Cs px 57 0.143667 3.155578 1 Cs py - 276 3.155576 -0.143667 1 Cs pz 53 3.012986 -0.137175 1 Cs px - 54 -0.137175 -3.012986 1 Cs py 273 -3.012985 0.137175 1 Cs pz - 59 2.637084 -0.120061 1 Cs px 60 -0.120061 -2.637084 1 Cs py - 279 -2.637083 0.120061 1 Cs pz 62 -1.949929 0.088776 1 Cs px - + 57 2.642393 -1.730916 1 Cs py 56 1.730916 2.642393 1 Cs px + 276 -1.730915 -2.642392 1 Cs pz 54 -2.522990 1.652701 1 Cs py + 53 -1.652701 -2.522990 1 Cs px 273 1.652700 2.522989 1 Cs pz + 60 -2.208221 1.446509 1 Cs py 59 -1.446509 -2.208221 1 Cs px + 279 1.446508 2.208220 1 Cs pz 63 1.632816 -1.069587 1 Cs py + Vector 348 Occ=0.000000D+00 E= 3.264883D+03 - MO Center= -1.0D-14, -1.1D-15, -3.1D-15, r^2= 8.0D-04 + MO Center= -2.5D-14, 1.4D-17, 6.3D-14, r^2= 7.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -3.158770 -0.022085 1 Cs pz 274 -3.158768 -0.022085 1 Cs px - 275 0.022085 -3.158768 1 Cs py 55 3.016034 0.021087 1 Cs pz - 271 3.016032 0.021087 1 Cs px 272 -0.021087 3.016032 1 Cs py - 61 2.639752 0.018457 1 Cs pz 277 2.639750 0.018457 1 Cs px - 278 -0.018457 2.639750 1 Cs py 64 -1.951901 -0.013647 1 Cs pz - + 58 3.126586 -0.450306 1 Cs pz 275 0.450306 3.126584 1 Cs py + 274 3.126584 -0.450306 1 Cs px 55 -2.985304 0.429958 1 Cs pz + 272 -0.429958 -2.985303 1 Cs py 271 -2.985303 0.429958 1 Cs px + 61 -2.612856 0.376316 1 Cs pz 277 -2.612855 0.376316 1 Cs px + 278 -0.376316 -2.612855 1 Cs py 64 1.932014 -0.278258 1 Cs pz + Vector 349 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -1.1D-14, -1.1D-14, 2.3D-15, r^2= 1.1D-03 + MO Center= 9.1D-13, 1.6D-12, -7.0D-13, r^2= 1.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -2.892406 -2.468319 1 Cs px 57 2.468312 -2.892399 1 Cs py - 53 2.816347 2.403411 1 Cs px 54 -2.403405 2.816340 1 Cs py - 59 2.400435 2.048481 1 Cs px 60 -2.048476 2.400429 1 Cs py - 62 -1.772238 -1.512391 1 Cs px 63 1.512387 -1.772233 1 Cs py - 50 -1.668893 -1.424198 1 Cs px 51 1.424194 -1.668888 1 Cs py - + 57 -2.519181 -2.892124 1 Cs py 56 -2.803284 2.517967 1 Cs px + 54 2.452936 2.816072 1 Cs py 53 2.729568 -2.451754 1 Cs px + 60 2.090692 2.400201 1 Cs py 59 2.326472 -2.089684 1 Cs px + 63 -1.543555 -1.772065 1 Cs py 62 -1.717631 1.542811 1 Cs px + 51 -1.453545 -1.668730 1 Cs py 50 -1.617470 1.452845 1 Cs px + Vector 350 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -1.1D-14, -2.6D-15, -1.4D-14, r^2= 1.5D-03 + MO Center= -1.8D-13, -9.3D-14, -2.2D-13, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -4.387916 -0.155836 1 Cs pz 55 4.272530 0.151738 1 Cs pz - 61 3.641573 0.129330 1 Cs pz 64 -2.688568 -0.095484 1 Cs pz - 52 -2.531789 -0.089916 1 Cs pz 274 2.193967 0.077919 1 Cs px - 275 -0.077917 2.193950 1 Cs py 271 -2.136275 -0.075870 1 Cs px - 272 0.075868 -2.136258 1 Cs py 67 1.882442 0.066855 1 Cs pz - + 58 -4.230080 -1.172705 1 Cs pz 55 4.118845 1.141867 1 Cs pz + 61 3.510583 0.973239 1 Cs pz 64 -2.591859 -0.718541 1 Cs pz + 52 -2.440719 -0.676640 1 Cs pz 274 2.116337 0.588396 1 Cs px + 275 -0.584309 2.113745 1 Cs py 271 -2.060685 -0.572923 1 Cs px + 272 0.568944 -2.058162 1 Cs py 67 1.814730 0.503097 1 Cs pz + Vector 351 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= 2.8D-14, 3.7D-15, -6.7D-15, r^2= 3.8D-04 + MO Center= -9.3D-15, -2.0D-14, -5.3D-15, r^2= 4.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 276 -4.389467 -0.103357 1 Cs pz 273 4.274041 0.100639 1 Cs pz - 279 3.642860 0.085777 1 Cs pz 282 -2.689518 -0.063329 1 Cs pz - 270 -2.532684 -0.059636 1 Cs pz 57 -0.051678 2.194741 1 Cs py - 56 -2.194724 -0.051679 1 Cs px 54 0.050319 -2.137028 1 Cs py - 53 2.137011 0.050320 1 Cs px 285 1.883108 0.044341 1 Cs pz - + 276 -4.380840 0.059449 1 Cs pz 273 4.265641 -0.057886 1 Cs pz + 279 3.635701 -0.049338 1 Cs pz 282 -2.684233 0.036426 1 Cs pz + 270 -2.527706 0.034302 1 Cs pz 56 -2.248132 0.080758 1 Cs px + 53 2.189015 -0.078634 1 Cs px 57 -0.021309 2.132706 1 Cs py + 54 0.020748 -2.076624 1 Cs py 285 1.879407 -0.025504 1 Cs pz + Vector 352 Occ=0.000000D+00 E= 3.434694D+03 - MO Center= -3.6D-21, 1.2D-20, 9.8D-20, r^2= 8.1D-15 + MO Center= 4.3D-15, -4.1D-14, 1.8D-14, r^2= 1.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 275 0.033281 3.802302 1 Cs py 274 -3.802292 0.033281 1 Cs px - 272 -0.032406 -3.702316 1 Cs py 271 3.702307 -0.032405 1 Cs px - 278 -0.027621 -3.155567 1 Cs py 277 3.155558 -0.027620 1 Cs px - 281 0.020392 2.329750 1 Cs py 280 -2.329744 0.020392 1 Cs px - 269 0.019203 2.193895 1 Cs py 268 -2.193889 0.019203 1 Cs px - + 274 -2.020349 -3.214872 1 Cs px 275 -3.214135 2.017618 1 Cs py + 271 1.967221 3.130333 1 Cs px 272 3.129616 -1.964562 1 Cs py + 277 1.676707 2.668053 1 Cs px 278 2.667441 -1.674440 1 Cs py + 280 -1.237910 -1.969820 1 Cs px 281 -1.969368 1.236237 1 Cs py + 268 -1.165723 -1.854953 1 Cs px 269 -1.854528 1.164148 1 Cs py + Vector 353 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -8.2D-16, 3.3D-16, -4.0D-18, r^2= 5.5D-04 + MO Center= -1.0D-15, 6.2D-15, 4.0D-16, r^2= 5.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 112 -0.202353 -1.711259 1 Cs d 2 108 -1.711259 0.202353 1 Cs d -2 - 107 0.163714 1.384496 1 Cs d 2 103 1.384496 -0.163714 1 Cs d -2 - 117 0.159620 1.349874 1 Cs d 2 113 1.349874 -0.159620 1 Cs d -2 - 122 -0.113064 -0.956158 1 Cs d 2 118 -0.956158 0.113064 1 Cs d -2 - 329 -0.101168 -0.855642 1 Cs d 1 327 0.855618 -0.101184 1 Cs d -1 - + 108 -0.631744 -1.470161 1 Cs d -2 112 1.470161 -0.631744 1 Cs d 2 + 103 0.511113 1.189435 1 Cs d -2 107 -1.189435 0.511113 1 Cs d 2 + 113 0.498332 1.159691 1 Cs d -2 117 -1.159691 0.498332 1 Cs d 2 + 118 -0.352984 -0.821445 1 Cs d -2 122 0.821445 -0.352984 1 Cs d 2 + 327 0.315459 0.772718 1 Cs d -1 329 0.697442 -0.316285 1 Cs d 1 + Vector 354 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -1.8D-15, -1.1D-17, -1.1D-16, r^2= 4.1D-04 + MO Center= -8.1D-16, 1.3D-15, 2.5D-16, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 328 -1.723182 0.000505 1 Cs d 0 109 -0.000445 -1.492402 1 Cs d -1 - 111 -1.492236 0.000430 1 Cs d 1 323 1.394142 -0.000409 1 Cs d 0 - 333 1.359278 -0.000399 1 Cs d 0 104 0.000360 1.207429 1 Cs d -1 - 106 1.207295 -0.000348 1 Cs d 1 114 0.000351 1.177235 1 Cs d -1 - 116 1.177104 -0.000339 1 Cs d 1 338 -0.962819 0.000282 1 Cs d 0 - + 109 -1.179448 -1.151821 1 Cs d -1 328 -1.067486 1.206314 1 Cs d 0 + 104 0.954234 0.931882 1 Cs d -1 323 0.863651 -0.975970 1 Cs d 0 + 114 0.930371 0.908579 1 Cs d -1 333 0.842053 -0.951564 1 Cs d 0 + 111 -0.697119 0.909949 1 Cs d 1 106 0.564005 -0.736195 1 Cs d 1 + 119 -0.659011 -0.643575 1 Cs d -1 116 0.549901 -0.717785 1 Cs d 1 + Vector 355 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -3.9D-17, -6.8D-17, 2.6D-18, r^2= 8.9D-06 + MO Center= -8.1D-16, 6.4D-16, 3.4D-15, r^2= 5.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 -0.219479 1.709147 1 Cs d 0 327 -1.480172 -0.190070 1 Cs d -1 - 329 0.190079 -1.480158 1 Cs d 1 105 0.177570 -1.382787 1 Cs d 0 - 115 0.173129 -1.348208 1 Cs d 0 322 1.197534 0.153776 1 Cs d -1 - 324 -0.153784 1.197523 1 Cs d 1 332 1.167588 0.149931 1 Cs d -1 - 334 -0.149938 1.167577 1 Cs d 1 120 -0.122633 0.954978 1 Cs d 0 - + 110 1.722116 0.013611 1 Cs d 0 329 -1.512877 -0.002564 1 Cs d 1 + 327 -0.021011 1.469916 1 Cs d -1 105 -1.393279 -0.011012 1 Cs d 0 + 115 -1.358438 -0.010737 1 Cs d 0 324 1.223994 0.002074 1 Cs d 1 + 334 1.193386 0.002022 1 Cs d 1 322 0.016999 -1.189237 1 Cs d -1 + 332 0.016574 -1.159498 1 Cs d -1 120 0.962224 0.007605 1 Cs d 0 + Vector 356 Occ=0.000000D+00 E= 4.715867D+03 - MO Center= -4.6D-16, -1.9D-17, 4.3D-16, r^2= 1.4D-04 + MO Center= 2.4D-16, 6.1D-16, -2.3D-16, r^2= 2.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 -1.722326 0.054290 1 Cs d 2 326 -0.054290 -1.722326 1 Cs d -2 - 325 1.393449 -0.043923 1 Cs d 2 321 0.043923 1.393449 1 Cs d -2 - 335 1.358604 -0.042825 1 Cs d 2 331 0.042825 1.358604 1 Cs d -2 - 340 -0.962342 0.030334 1 Cs d 2 336 -0.030334 -0.962342 1 Cs d -2 - 111 0.861307 -0.027136 1 Cs d 1 109 -0.027154 -0.861019 1 Cs d -1 - + 330 1.356693 -0.804093 1 Cs d 2 326 0.804093 1.356693 1 Cs d -2 + 325 -1.097633 0.650552 1 Cs d 2 321 -0.650552 -1.097633 1 Cs d -2 + 335 -1.070185 0.634284 1 Cs d 2 331 -0.634284 -1.070185 1 Cs d -2 + 111 -0.914458 0.668692 1 Cs d 1 106 0.739843 -0.541006 1 Cs d 1 + 116 0.721342 -0.527477 1 Cs d 1 340 0.758045 -0.449283 1 Cs d 2 + Vector 357 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 1.2D-20, 2.9D-22, 1.5D-20, r^2= 4.0D-12 + MO Center= 9.7D-16, 4.2D-15, -1.8D-15, r^2= 3.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 330 1.921801 0.059848 1 Cs d 2 326 0.059851 -1.921765 1 Cs d -2 - 325 -1.581609 -0.049254 1 Cs d 2 321 -0.049256 1.581580 1 Cs d -2 - 335 -1.506432 -0.046913 1 Cs d 2 331 -0.046915 1.506404 1 Cs d -2 - 340 1.065315 0.033176 1 Cs d 2 336 0.033177 -1.065295 1 Cs d -2 - 345 -0.737232 -0.022959 1 Cs d 2 341 -0.022960 0.737218 1 Cs d -2 - + 327 -0.498714 -1.811602 1 Cs d -1 322 0.410433 1.490917 1 Cs d -1 + 332 0.390924 1.420051 1 Cs d -1 337 -0.276453 -1.004228 1 Cs d -1 + 329 -0.677666 0.753368 1 Cs d 1 110 0.982018 0.220537 1 Cs d 0 + 108 -0.583003 -0.704355 1 Cs d -2 324 0.557707 -0.620009 1 Cs d 1 + 105 -0.808184 -0.181498 1 Cs d 0 334 0.531198 -0.590538 1 Cs d 1 + Vector 358 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 3.9D-16, 1.4D-16, 4.4D-20, r^2= 1.4D-04 + MO Center= 2.2D-13, 8.1D-14, -3.0D-14, r^2= 2.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 329 -0.220316 -1.705564 1 Cs d 1 327 1.705549 -0.220338 1 Cs d -1 - 324 0.181316 1.403650 1 Cs d 1 322 -1.403637 0.181335 1 Cs d -1 - 334 0.172698 1.336931 1 Cs d 1 332 -1.336919 0.172715 1 Cs d -1 - 339 -0.122128 -0.945448 1 Cs d 1 337 0.945439 -0.122140 1 Cs d -1 - 112 0.110166 0.852789 1 Cs d 2 108 0.852768 -0.110161 1 Cs d -2 - + 330 -1.365938 -0.401587 1 Cs d 2 326 -0.310290 1.333500 1 Cs d -2 + 112 -0.536142 1.187573 1 Cs d 2 325 1.124143 0.330499 1 Cs d 2 + 321 0.255363 -1.097448 1 Cs d -2 335 1.070710 0.314790 1 Cs d 2 + 331 0.243225 -1.045284 1 Cs d -2 107 0.441236 -0.977352 1 Cs d 2 + 117 0.420263 -0.930896 1 Cs d 2 108 -0.978302 -0.122354 1 Cs d -2 + Vector 359 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= 7.4D-16, -7.2D-18, -6.3D-16, r^2= 2.7D-04 + MO Center= -1.2D-15, 7.9D-16, 7.6D-15, r^2= 6.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 328 2.106229 -0.000152 1 Cs d 0 323 -1.733390 0.000125 1 Cs d 0 - 333 -1.650998 0.000119 1 Cs d 0 109 -0.000106 -1.216146 1 Cs d -1 - 111 -1.215918 0.000069 1 Cs d 1 338 1.167549 -0.000084 1 Cs d 0 - 104 0.000088 1.000867 1 Cs d -1 106 1.000679 -0.000056 1 Cs d 1 - 114 0.000083 0.953294 1 Cs d -1 116 0.953115 -0.000054 1 Cs d 1 - + 110 1.771746 0.397549 1 Cs d 0 329 1.743261 -0.132932 1 Cs d 1 + 105 -1.458116 -0.327176 1 Cs d 0 324 -1.434673 0.109401 1 Cs d 1 + 115 -1.388809 -0.311625 1 Cs d 0 334 -1.366480 0.104201 1 Cs d 1 + 120 0.982134 0.220374 1 Cs d 0 339 0.966344 -0.073688 1 Cs d 1 + 125 -0.679668 -0.152506 1 Cs d 0 344 -0.668741 0.050995 1 Cs d 1 + Vector 360 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -4.9D-17, 1.4D-16, -2.9D-17, r^2= 1.6D-05 + MO Center= -4.3D-15, 8.2D-16, -2.4D-16, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 110 0.291146 -2.086009 1 Cs d 0 105 -0.239608 1.716749 1 Cs d 0 - 115 -0.228219 1.635149 1 Cs d 0 327 -1.204369 -0.168078 1 Cs d -1 - 329 0.168109 -1.204347 1 Cs d 1 120 0.161392 -1.156340 1 Cs d 0 - 322 0.991175 0.138325 1 Cs d -1 324 -0.138351 0.991156 1 Cs d 1 - 332 0.944062 0.131750 1 Cs d -1 334 -0.131775 0.944045 1 Cs d 1 - + 111 -0.829018 -1.721750 1 Cs d 1 328 0.867266 1.389326 1 Cs d 0 + 106 0.682267 1.416970 1 Cs d 1 116 0.649838 1.349619 1 Cs d 1 + 323 -0.713745 -1.143391 1 Cs d 0 333 -0.679819 -1.089043 1 Cs d 0 + 121 -0.459551 -0.954420 1 Cs d 1 338 0.480753 0.770147 1 Cs d 0 + 326 0.553929 -0.521517 1 Cs d -2 126 0.318024 0.660489 1 Cs d 1 + Vector 361 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -2.9D-15, -1.1D-16, -4.5D-16, r^2= 5.4D-04 + MO Center= 5.2D-14, 3.0D-14, 2.3D-14, r^2= 4.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.718959 0.054058 1 Cs d 1 109 0.054080 1.718798 1 Cs d -1 - 106 1.414674 -0.044489 1 Cs d 1 104 -0.044507 -1.414540 1 Cs d -1 - 116 1.347431 -0.042374 1 Cs d 1 114 -0.042391 -1.347305 1 Cs d -1 - 121 -0.952873 0.029966 1 Cs d 1 119 0.029978 0.952783 1 Cs d -1 - 326 -0.027031 -0.859479 1 Cs d -2 330 -0.859399 0.027038 1 Cs d 2 - + 108 1.406469 0.452354 1 Cs d -2 112 0.393725 -1.376081 1 Cs d 2 + 103 -1.157500 -0.372280 1 Cs d -2 107 -0.324029 1.132491 1 Cs d 2 + 326 -0.427420 1.078779 1 Cs d -2 113 -1.102482 -0.354585 1 Cs d -2 + 117 -0.308627 1.078661 1 Cs d 2 330 -0.966565 -0.112400 1 Cs d 2 + 321 0.351759 -0.887816 1 Cs d -2 331 0.335039 -0.845616 1 Cs d -2 + Vector 362 Occ=0.000000D+00 E= 4.816481D+03 - MO Center= -3.5D-15, -1.9D-15, -5.1D-18, r^2= 6.8D-04 + MO Center= 4.1D-15, -6.9D-15, -1.1D-14, r^2= 6.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.533792 -1.159454 1 Cs d -2 112 -1.159448 1.533785 1 Cs d 2 - 103 1.262284 0.954211 1 Cs d -2 107 0.954206 -1.262278 1 Cs d 2 - 113 1.202285 0.908855 1 Cs d -2 117 0.908850 -1.202280 1 Cs d 2 - 118 -0.850229 -0.642722 1 Cs d -2 122 -0.642718 0.850225 1 Cs d 2 - 123 0.588385 0.444784 1 Cs d -2 127 0.444782 -0.588383 1 Cs d 2 - + 109 -1.800477 0.780074 1 Cs d -1 104 1.481761 -0.641987 1 Cs d -1 + 114 1.411330 -0.611472 1 Cs d -1 119 -0.998061 0.432419 1 Cs d -1 + 328 -0.555084 -0.889118 1 Cs d 0 330 -0.607449 -0.743055 1 Cs d 2 + 323 0.456824 0.731729 1 Cs d 0 333 0.435111 0.696948 1 Cs d 0 + 325 0.499920 0.611522 1 Cs d 2 111 -0.139118 -0.773811 1 Cs d 1 + Vector 363 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= 1.5D-13, 1.8D-13, -1.0D-13, r^2= 1.6D-03 + MO Center= -6.6D-14, -5.0D-14, -6.6D-16, r^2= 1.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -9.149692 -1.562062 1 Cs s 15 8.458577 1.444073 1 Cs s - 17 7.697687 1.314172 1 Cs s 18 -6.040015 -1.031169 1 Cs s - 19 4.597160 0.784841 1 Cs s 14 -4.368567 -0.745815 1 Cs s - 20 -3.350934 -0.572081 1 Cs s 21 2.293479 0.391550 1 Cs s - 22 -1.425741 -0.243407 1 Cs s 23 0.800223 0.136616 1 Cs s - + 16 9.282074 -0.000000 1 Cs s 15 -8.580960 0.000000 1 Cs s + 17 -7.809061 0.000000 1 Cs s 18 6.127405 -0.000000 1 Cs s + 19 -4.663674 0.000000 1 Cs s 14 4.431773 -0.000000 1 Cs s + 20 3.399417 -0.000000 1 Cs s 21 -2.326663 0.000000 1 Cs s + 22 1.446370 -0.000000 1 Cs s 23 -0.811801 0.000000 1 Cs s + Vector 364 Occ=0.000000D+00 E= 6.303896D+03 - MO Center= -1.1D-21, -6.3D-23, -2.0D-21, r^2= 1.9D-18 + MO Center= -1.5D-21, 2.3D-21, 2.7D-22, r^2= 9.0D-17 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 234 -9.281996 -0.038100 1 Cs s 233 8.580887 0.035222 1 Cs s - 235 7.808995 0.032053 1 Cs s 236 -6.127353 -0.025151 1 Cs s - 237 4.663635 0.019143 1 Cs s 232 -4.431736 -0.018191 1 Cs s - 238 -3.399389 -0.013953 1 Cs s 239 2.326643 0.009550 1 Cs s - 240 -1.446358 -0.005937 1 Cs s 241 0.811794 0.003332 1 Cs s - + 234 1.789892 -9.107864 1 Cs s 233 -1.654693 8.419908 1 Cs s + 235 -1.505846 7.662497 1 Cs s 236 1.181567 -6.012403 1 Cs s + 237 -0.899311 4.576144 1 Cs s 232 0.854593 -4.348596 1 Cs s + 238 0.655520 -3.335616 1 Cs s 239 -0.448658 2.282995 1 Cs s + 240 0.278908 -1.419224 1 Cs s 241 -0.156542 0.796565 1 Cs s + Vector 365 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= 1.5D-14, 1.8D-16, 8.0D-16, r^2= 2.9D-04 + MO Center= -3.8D-15, -4.4D-16, -2.2D-17, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -2.220926 0.012126 1 Cs px 51 0.012126 2.220926 1 Cs py - 270 2.220925 -0.012126 1 Cs pz 53 2.209459 -0.012063 1 Cs px - 54 -0.012063 -2.209459 1 Cs py 273 -2.209459 0.012063 1 Cs pz - 56 -1.867324 0.010195 1 Cs px 57 0.010195 1.867324 1 Cs py - 276 1.867324 -0.010195 1 Cs pz 59 1.469976 -0.008026 1 Cs px - + 50 1.921684 1.113457 1 Cs px 51 1.113457 -1.921684 1 Cs py + 270 -1.921684 -1.113457 1 Cs pz 53 -1.911763 -1.107708 1 Cs px + 54 -1.107708 1.911763 1 Cs py 273 1.911762 1.107708 1 Cs pz + 56 1.615726 0.936179 1 Cs px 57 0.936179 -1.615726 1 Cs py + 276 -1.615726 -0.936179 1 Cs pz 59 -1.271915 -0.736970 1 Cs px + Vector 366 Occ=0.000000D+00 E= 8.224135D+03 - MO Center= -1.0D-15, -2.1D-16, -1.6D-15, r^2= 2.9D-04 + MO Center= -2.9D-16, 4.2D-17, 4.3D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 2.219725 0.074027 1 Cs pz 268 2.219724 0.074027 1 Cs px - 269 -0.074027 2.219724 1 Cs py 55 -2.208264 -0.073645 1 Cs pz - 271 -2.208264 -0.073645 1 Cs px 272 0.073645 -2.208264 1 Cs py - 58 1.866314 0.062241 1 Cs pz 274 1.866314 0.062241 1 Cs px - 275 -0.062241 1.866314 1 Cs py 61 -1.469181 -0.048997 1 Cs pz - + 52 -1.511718 1.627073 1 Cs pz 269 -1.627072 -1.511718 1 Cs py + 268 -1.511718 1.627072 1 Cs px 55 1.503913 -1.618672 1 Cs pz + 272 1.618672 1.503913 1 Cs py 271 1.503913 -1.618672 1 Cs px + 58 -1.271032 1.368020 1 Cs pz 275 -1.368020 -1.271032 1 Cs py + 274 -1.271032 1.368020 1 Cs px 61 1.000569 -1.076919 1 Cs pz + Vector 367 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -6.8D-15, 3.5D-15, 2.1D-16, r^2= 4.2D-04 + MO Center= -7.3D-14, 1.5D-13, 2.0D-15, r^2= 4.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -2.060088 -1.759737 1 Cs px 51 1.759730 -2.060081 1 Cs py - 53 2.005612 1.713204 1 Cs px 54 -1.713197 2.005606 1 Cs py - 56 -1.684650 -1.439036 1 Cs px 57 1.439031 -1.684645 1 Cs py - 47 1.365502 1.166418 1 Cs px 48 -1.166414 1.365497 1 Cs py - 59 1.325304 1.132081 1 Cs px 60 -1.132076 1.325299 1 Cs py - + 50 1.199333 -2.440260 1 Cs px 51 2.426818 1.182356 1 Cs py + 53 -1.167618 2.375731 1 Cs px 54 -2.362645 -1.151090 1 Cs py + 56 0.980762 -1.995538 1 Cs px 57 1.984546 0.966879 1 Cs py + 47 -0.794962 1.617493 1 Cs px 48 -1.608584 -0.783709 1 Cs py + 59 -0.771559 1.569877 1 Cs px 60 -1.561230 -0.760637 1 Cs py + Vector 368 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -7.9D-16, -4.9D-16, -8.0D-15, r^2= 5.6D-04 + MO Center= 3.4D-15, -3.0D-15, 5.6D-14, r^2= 5.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 3.123602 -0.174910 1 Cs pz 55 -3.041003 0.170285 1 Cs pz - 58 2.554345 -0.143034 1 Cs pz 49 -2.070438 0.115937 1 Cs pz - 61 -2.009487 0.112524 1 Cs pz 268 -1.561811 0.087455 1 Cs px - 269 -0.087456 -1.561792 1 Cs py 271 1.520511 -0.085142 1 Cs px - 272 0.085143 1.520493 1 Cs py 64 1.479674 -0.082856 1 Cs pz - + 52 -3.127071 0.091166 1 Cs pz 55 3.044381 -0.088755 1 Cs pz + 58 -2.557182 0.074551 1 Cs pz 49 2.072737 -0.060428 1 Cs pz + 61 2.011719 -0.058649 1 Cs pz 269 0.051176 1.582782 1 Cs py + 268 1.544290 -0.039989 1 Cs px 272 -0.049823 -1.540928 1 Cs py + 271 -1.503453 0.038932 1 Cs px 64 -1.481318 0.043186 1 Cs pz + Vector 369 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= 5.1D-15, 2.6D-16, -8.1D-16, r^2= 1.4D-04 + MO Center= 1.1D-15, 1.8D-14, 3.0D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 270 -3.128482 -0.009375 1 Cs pz 273 3.045754 0.009127 1 Cs pz - 276 -2.558335 -0.007667 1 Cs pz 267 2.073672 0.006214 1 Cs pz - 279 2.012627 0.006031 1 Cs pz 51 -0.004687 1.564249 1 Cs py - 50 -1.564232 -0.004688 1 Cs px 54 0.004563 -1.522885 1 Cs py - 53 1.522868 0.004564 1 Cs px 282 -1.481986 -0.004441 1 Cs pz - + 270 -2.452575 1.941973 1 Cs pz 273 2.387721 -1.890621 1 Cs pz + 276 -2.005609 1.588061 1 Cs pz 267 1.625657 -1.287211 1 Cs pz + 279 1.577800 -1.249318 1 Cs pz 51 0.987786 1.234507 1 Cs py + 50 -1.218068 0.954187 1 Cs px 54 -0.961665 -1.201863 1 Cs py + 53 1.185858 -0.928955 1 Cs px 282 -1.161804 0.919928 1 Cs pz + Vector 370 Occ=0.000000D+00 E= 8.801036D+03 - MO Center= -2.7D-21, 2.9D-21, 1.2D-20, r^2= 7.2D-15 + MO Center= -3.4D-16, -1.1D-15, 5.5D-16, r^2= 4.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 269 0.173599 -2.703795 1 Cs py 268 2.703784 0.173599 1 Cs px - 272 -0.169008 2.632297 1 Cs py 271 -2.632286 -0.169009 1 Cs px - 275 0.141962 -2.211045 1 Cs py 274 2.211036 0.141962 1 Cs px - 266 -0.115068 1.792174 1 Cs py 265 -1.792167 -0.115068 1 Cs px - 278 -0.111680 1.739415 1 Cs py 277 -1.739408 -0.111681 1 Cs px - + 268 -2.613321 0.755834 1 Cs px 269 0.755163 2.590126 1 Cs py + 271 2.544215 -0.735847 1 Cs px 272 -0.735193 -2.521634 1 Cs py + 274 -2.137059 0.618088 1 Cs px 275 0.617539 2.118092 1 Cs py + 265 1.732204 -0.500994 1 Cs px 266 -0.500549 -1.716830 1 Cs py + 277 1.681211 -0.486246 1 Cs px 278 -0.485814 -1.666290 1 Cs py + Vector 371 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -8.9D-17, 2.0D-16, -4.2D-19, r^2= 2.0D-04 + MO Center= -1.1D-15, -1.1D-13, -4.2D-14, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.596542 -1.262478 1 Cs d -2 107 1.262478 -0.596542 1 Cs d 2 - 98 0.484127 1.024573 1 Cs d -2 102 -1.024573 0.484127 1 Cs d 2 - 108 0.458293 0.969898 1 Cs d -2 112 -0.969898 0.458293 1 Cs d 2 - 113 -0.314868 -0.666363 1 Cs d -2 117 0.666363 -0.314868 1 Cs d 2 - 322 0.298270 0.631240 1 Cs d -1 324 0.631238 -0.298271 1 Cs d 1 - + 103 -0.022165 1.372560 1 Cs d -2 107 -1.372560 -0.022165 1 Cs d 2 + 98 0.017988 -1.113910 1 Cs d -2 102 1.113910 0.017988 1 Cs d 2 + 108 0.017028 -1.054468 1 Cs d -2 112 1.054468 0.017028 1 Cs d 2 + 322 0.011008 -0.905480 1 Cs d -1 317 -0.008933 0.734848 1 Cs d -1 + 113 -0.011699 0.724467 1 Cs d -2 117 -0.724467 -0.011699 1 Cs d 2 + Vector 372 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -2.4D-16, -8.5D-19, 9.8D-17, r^2= 1.5D-04 + MO Center= 3.7D-16, -4.9D-16, 5.7D-16, r^2= 1.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 -1.396317 0.003248 1 Cs d 0 106 -1.209247 0.002812 1 Cs d 1 - 104 -0.002814 -1.209246 1 Cs d -1 318 1.133191 -0.002636 1 Cs d 0 - 328 1.072720 -0.002496 1 Cs d 0 101 0.981373 -0.002282 1 Cs d 1 - 99 0.002284 0.981371 1 Cs d -1 111 0.929003 -0.002161 1 Cs d 1 - 109 0.002162 0.929002 1 Cs d -1 333 -0.737007 0.001715 1 Cs d 0 - + 323 0.802101 -1.142713 1 Cs d 0 106 0.694754 -0.989622 1 Cs d 1 + 104 0.989614 0.694525 1 Cs d -1 318 -0.650950 0.927376 1 Cs d 0 + 328 -0.616214 0.877888 1 Cs d 0 101 -0.563832 0.803135 1 Cs d 1 + 99 -0.803128 -0.563647 1 Cs d -1 111 -0.533745 0.760277 1 Cs d 1 + 109 -0.760271 -0.533569 1 Cs d -1 333 0.423366 -0.603148 1 Cs d 0 + Vector 373 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= -1.4D-16, 2.3D-17, -1.2D-16, r^2= 1.7D-04 + MO Center= 1.7D-14, 6.9D-15, 5.7D-15, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 1.263283 0.594836 1 Cs d 0 324 -1.094036 -0.515142 1 Cs d 1 - 322 -0.515143 1.094034 1 Cs d -1 100 -1.025226 -0.482743 1 Cs d 0 - 110 -0.970516 -0.456982 1 Cs d 0 319 0.887872 0.418067 1 Cs d 1 - 317 0.418068 -0.887871 1 Cs d -1 329 0.840492 0.395758 1 Cs d 1 - 327 0.395758 -0.840491 1 Cs d -1 115 0.666788 0.313967 1 Cs d 0 - + 105 1.373111 -0.000469 1 Cs d 0 324 -1.315746 -0.001638 1 Cs d 1 + 100 -1.114357 0.000381 1 Cs d 0 319 1.067803 0.001329 1 Cs d 1 + 322 0.002450 1.062551 1 Cs d -1 110 -1.054892 0.000360 1 Cs d 0 + 329 1.010821 0.001258 1 Cs d 1 317 -0.001988 -0.862321 1 Cs d -1 + 327 -0.001882 -0.816304 1 Cs d -1 115 0.724758 -0.000248 1 Cs d 0 + Vector 374 Occ=0.000000D+00 E= 1.167395D+04 - MO Center= 1.4D-17, -1.9D-17, 4.8D-19, r^2= 5.1D-05 + MO Center= 1.6D-15, -1.2D-16, -5.0D-15, r^2= 5.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 321 -1.122395 0.830627 1 Cs d -2 325 0.830627 1.122395 1 Cs d 2 - 316 0.910887 -0.674101 1 Cs d -2 320 -0.674101 -0.910887 1 Cs d 2 - 326 0.862279 -0.638129 1 Cs d -2 330 -0.638129 -0.862279 1 Cs d 2 - 331 -0.592424 0.438423 1 Cs d -2 335 0.438423 0.592424 1 Cs d 2 - 104 -0.561198 0.415316 1 Cs d -1 106 -0.415312 -0.561197 1 Cs d 1 - + 321 0.061973 1.394645 1 Cs d -2 325 1.394645 -0.061973 1 Cs d 2 + 316 -0.050295 -1.131833 1 Cs d -2 320 -1.131833 0.050295 1 Cs d 2 + 326 -0.047611 -1.071435 1 Cs d -2 330 -1.071435 0.047611 1 Cs d 2 + 331 0.032711 0.736124 1 Cs d -2 335 0.736124 -0.032711 1 Cs d 2 + 104 0.031417 0.697622 1 Cs d -1 106 -0.697023 0.030556 1 Cs d 1 + Vector 375 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -3.4D-16, -8.6D-17, -8.8D-19, r^2= 2.4D-04 + MO Center= 8.2D-15, -3.6D-14, -5.5D-16, r^2= 2.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.938530 -1.214109 1 Cs d -2 107 -1.214109 0.938529 1 Cs d 2 - 98 0.773162 1.000184 1 Cs d -2 102 1.000184 -0.773161 1 Cs d 2 - 108 0.717956 0.928768 1 Cs d -2 112 0.928768 -0.717955 1 Cs d 2 - 113 -0.493413 -0.638292 1 Cs d -2 117 -0.638292 0.493412 1 Cs d 2 - 118 0.343022 0.443743 1 Cs d -2 122 0.443743 -0.343022 1 Cs d 2 - + 107 1.534618 0.015390 1 Cs d 2 103 -0.015299 1.534261 1 Cs d -2 + 102 -1.264220 -0.012678 1 Cs d 2 98 0.012603 -1.263926 1 Cs d -2 + 112 -1.173951 -0.011773 1 Cs d 2 108 0.011703 -1.173678 1 Cs d -2 + 117 0.806793 0.008091 1 Cs d 2 113 -0.008043 0.806606 1 Cs d -2 + 122 -0.560885 -0.005625 1 Cs d 2 118 0.005592 -0.560755 1 Cs d -2 + Vector 376 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -6.7D-19, -3.3D-17, -1.6D-16, r^2= 2.0D-04 + MO Center= -2.4D-16, 2.5D-16, 7.4D-16, r^2= 2.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 104 -1.369908 -0.085267 1 Cs d -1 106 0.085267 -1.369908 1 Cs d 1 - 99 1.128532 0.070243 1 Cs d -1 101 -0.070243 1.128531 1 Cs d 1 - 109 1.047951 0.065227 1 Cs d -1 111 -0.065228 1.047951 1 Cs d 1 - 114 -0.720201 -0.044827 1 Cs d -1 116 0.044827 -0.720200 1 Cs d 1 - 321 0.684954 0.042633 1 Cs d -2 325 0.042634 -0.684954 1 Cs d 2 - + 104 -1.019287 0.920660 1 Cs d -1 106 -0.919402 -1.017439 1 Cs d 1 + 99 0.839690 -0.758441 1 Cs d -1 101 0.757405 0.838168 1 Cs d 1 + 109 0.779733 -0.704286 1 Cs d -1 111 0.703324 0.778320 1 Cs d 1 + 114 -0.535869 0.484018 1 Cs d -1 116 -0.483357 -0.534898 1 Cs d 1 + 325 -0.463200 -0.510972 1 Cs d 2 321 0.507392 -0.456831 1 Cs d -2 + Vector 377 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 5.9D-17, 8.1D-18, -1.9D-16, r^2= 2.4D-04 + MO Center= 3.9D-15, 1.6D-15, -2.2D-15, r^2= 2.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 1.512437 0.733766 1 Cs d 0 100 -1.245947 -0.604477 1 Cs d 0 - 110 -1.156982 -0.561316 1 Cs d 0 322 0.423640 -0.873206 1 Cs d -1 - 324 0.873205 0.423640 1 Cs d 1 115 0.795132 0.385762 1 Cs d 0 - 317 -0.348995 0.719348 1 Cs d -1 319 -0.719347 -0.348995 1 Cs d 1 - 327 -0.324076 0.667985 1 Cs d -1 329 -0.667984 -0.324076 1 Cs d 1 - + 105 -1.680865 0.019324 1 Cs d 0 100 1.384698 -0.015919 1 Cs d 0 + 110 1.285826 -0.014782 1 Cs d 0 324 -0.974708 0.010063 1 Cs d 1 + 322 0.012250 0.966187 1 Cs d -1 115 -0.883680 0.010159 1 Cs d 0 + 319 0.802966 -0.008290 1 Cs d 1 317 -0.010092 -0.795946 1 Cs d -1 + 329 0.745631 -0.007698 1 Cs d 1 327 -0.009371 -0.739113 1 Cs d -1 + Vector 378 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 1.1D-16, -9.8D-19, -1.5D-16, r^2= 9.8D-05 + MO Center= -1.6D-16, -2.1D-16, 3.5D-16, r^2= 9.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 323 -1.681034 0.001716 1 Cs d 0 318 1.384837 -0.001414 1 Cs d 0 - 328 1.285956 -0.001313 1 Cs d 0 106 0.970545 -0.000991 1 Cs d 1 - 104 0.000991 0.970545 1 Cs d -1 333 -0.883769 0.000902 1 Cs d 0 - 101 -0.799536 0.000816 1 Cs d 1 99 -0.000816 -0.799536 1 Cs d -1 - 111 -0.742447 0.000758 1 Cs d 1 109 -0.000758 -0.742447 1 Cs d -1 - + 323 -0.942912 -1.386089 1 Cs d 0 318 0.776772 1.141862 1 Cs d 0 + 328 0.721308 1.060330 1 Cs d 0 106 0.544530 0.800415 1 Cs d 1 + 104 -0.800103 0.544251 1 Cs d -1 333 -0.495716 -0.728708 1 Cs d 0 + 101 -0.448585 -0.659383 1 Cs d 1 99 0.659126 -0.448354 1 Cs d -1 + 111 -0.416554 -0.612301 1 Cs d 1 109 0.612062 -0.416340 1 Cs d -1 + Vector 379 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= 9.2D-17, 3.5D-17, 2.5D-20, r^2= 4.9D-05 + MO Center= -2.0D-15, 6.5D-15, -4.3D-16, r^2= 4.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 324 -1.233511 0.601971 1 Cs d 1 322 -0.601971 -1.233510 1 Cs d -1 - 319 1.016168 -0.495904 1 Cs d 1 317 0.495905 1.016167 1 Cs d -1 - 329 0.943610 -0.460495 1 Cs d 1 327 0.460495 0.943610 1 Cs d -1 - 334 -0.648493 0.316474 1 Cs d 1 332 -0.316474 -0.648492 1 Cs d -1 - 107 0.616756 -0.300985 1 Cs d 2 103 -0.300986 -0.616755 1 Cs d -2 - + 322 0.336078 -1.313859 1 Cs d -1 324 -1.308010 -0.336147 1 Cs d 1 + 317 -0.276861 1.082358 1 Cs d -1 319 1.077540 0.276918 1 Cs d 1 + 327 -0.257092 1.005075 1 Cs d -1 329 1.000600 0.257145 1 Cs d 1 + 332 0.176686 -0.690734 1 Cs d -1 334 -0.687659 -0.176722 1 Cs d 1 + 103 0.168057 -0.655576 1 Cs d -2 107 0.655358 0.168055 1 Cs d 2 + Vector 380 Occ=0.000000D+00 E= 1.216171D+04 - MO Center= -6.1D-23, -8.8D-23, -1.4D-23, r^2= 1.7D-16 + MO Center= -7.3D-19, -1.9D-17, 1.2D-18, r^2= 1.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 325 0.105284 1.530952 1 Cs d 2 321 1.530952 -0.105284 1 Cs d -2 - 320 -0.086733 -1.261200 1 Cs d 2 316 -1.261200 0.086733 1 Cs d -2 - 330 -0.080540 -1.171146 1 Cs d 2 326 -1.171146 0.080540 1 Cs d -2 - 335 0.055351 0.804866 1 Cs d 2 331 0.804866 -0.055351 1 Cs d -2 - 340 -0.038480 -0.559545 1 Cs d 2 336 -0.559545 0.038480 1 Cs d -2 - + 321 -0.743509 1.323053 1 Cs d -2 325 -1.322735 -0.743157 1 Cs d 2 + 316 0.612504 -1.089932 1 Cs d -2 320 1.089670 0.612214 1 Cs d 2 + 326 0.568769 -1.012108 1 Cs d -2 330 1.011864 0.568500 1 Cs d 2 + 331 -0.390884 0.695567 1 Cs d -2 335 -0.695400 -0.390699 1 Cs d 2 + 336 0.271744 -0.483560 1 Cs d -2 340 0.483444 0.271615 1 Cs d 2 + Vector 381 Occ=0.000000D+00 E= 1.654535D+04 - MO Center= 1.6D-14, 2.3D-14, -1.8D-14, r^2= 5.6D-04 + MO Center= 1.3D-14, 6.3D-15, 4.1D-15, r^2= 5.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 7.174322 1.399503 1 Cs s 14 -7.054708 -1.376170 1 Cs s - 16 -5.805796 -1.132543 1 Cs s 17 4.428340 0.863841 1 Cs s - 13 3.969793 0.774392 1 Cs s 18 -3.414188 -0.666009 1 Cs s - 19 2.611128 0.509356 1 Cs s 20 -1.917987 -0.374144 1 Cs s - 21 1.320585 0.257608 1 Cs s 22 -0.824209 -0.160779 1 Cs s - + 15 7.309549 -0.000000 1 Cs s 14 -7.187680 0.000000 1 Cs s + 16 -5.915227 0.000000 1 Cs s 17 4.511809 -0.000000 1 Cs s + 13 4.044618 -0.000000 1 Cs s 18 -3.478541 0.000000 1 Cs s + 19 2.660345 -0.000000 1 Cs s 20 -1.954139 0.000000 1 Cs s + 21 1.345476 -0.000000 1 Cs s 22 -0.839744 0.000000 1 Cs s + Vector 382 Occ=0.000000D+00 E= 1.654536D+04 - MO Center= -7.9D-22, -1.5D-23, -8.7D-22, r^2= 4.8D-18 + MO Center= -6.4D-26, 1.4D-25, 9.7D-26, r^2= 7.7D-24 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 233 7.309543 0.009830 1 Cs s 232 -7.187674 -0.009666 1 Cs s - 234 -5.915222 -0.007955 1 Cs s 235 4.511805 0.006067 1 Cs s - 231 4.044614 0.005439 1 Cs s 236 -3.478538 -0.004678 1 Cs s - 237 2.660343 0.003578 1 Cs s 238 -1.954137 -0.002628 1 Cs s - 239 1.345475 0.001809 1 Cs s 240 -0.839744 -0.001129 1 Cs s - + 233 -6.720314 2.875221 1 Cs s 232 6.608269 -2.827283 1 Cs s + 234 5.438391 -2.326762 1 Cs s 235 -4.148104 1.774726 1 Cs s + 231 -3.718574 1.590956 1 Cs s 236 3.198130 -1.368289 1 Cs s + 237 -2.445890 1.046450 1 Cs s 238 1.796613 -0.768663 1 Cs s + 239 -1.237015 0.529245 1 Cs s 240 0.772051 -0.330315 1 Cs s + Vector 383 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= 2.3D-15, 5.7D-17, 8.8D-17, r^2= 1.0D-04 + MO Center= 2.0D-15, -1.2D-14, 1.7D-16, r^2= 1.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 -1.563157 0.003048 1 Cs px 48 0.003048 1.563157 1 Cs py - 267 1.563157 -0.003048 1 Cs pz 51 -0.002824 -1.447865 1 Cs py - 50 1.447865 -0.002824 1 Cs px 270 -1.447864 0.002824 1 Cs pz - 54 0.002367 1.213510 1 Cs py 53 -1.213510 0.002367 1 Cs px - 273 1.213510 -0.002367 1 Cs pz 44 1.102699 -0.002150 1 Cs px - + 47 0.722940 1.385939 1 Cs px 48 1.385939 -0.722940 1 Cs py + 267 -0.722940 -1.385939 1 Cs pz 50 -0.669619 -1.283718 1 Cs px + 51 -1.283718 0.669619 1 Cs py 270 0.669619 1.283717 1 Cs pz + 53 0.561232 1.075932 1 Cs px 54 1.075932 -0.561232 1 Cs py + 273 -0.561232 -1.075932 1 Cs pz 44 -0.509984 -0.977684 1 Cs px + Vector 384 Occ=0.000000D+00 E= 2.147770D+04 - MO Center= -1.6D-17, -1.8D-17, 3.2D-17, r^2= 2.9D-05 + MO Center= -1.1D-16, 2.1D-16, 2.8D-15, r^2= 8.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.837512 -1.319866 1 Cs pz 265 0.837511 -1.319866 1 Cs px - 266 1.319866 0.837511 1 Cs py 52 -0.775740 1.222517 1 Cs pz - 268 -0.775740 1.222517 1 Cs px 269 -1.222517 -0.775740 1 Cs py - 55 0.650177 -1.024637 1 Cs pz 271 0.650176 -1.024637 1 Cs px - 272 1.024637 0.650176 1 Cs py 46 -0.590806 0.931073 1 Cs pz - + 49 -1.428993 -0.633600 1 Cs pz 265 -1.428993 -0.633600 1 Cs px + 266 0.633600 -1.428993 1 Cs py 52 1.323596 0.586868 1 Cs pz + 268 1.323596 0.586868 1 Cs px 269 -0.586868 1.323596 1 Cs py + 55 -1.109355 -0.491876 1 Cs pz 271 -1.109355 -0.491876 1 Cs px + 272 0.491876 -1.109355 1 Cs py 46 1.008055 0.446960 1 Cs pz + Vector 385 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= -7.7D-16, 4.1D-16, 5.5D-17, r^2= 1.4D-04 + MO Center= 3.0D-15, -1.9D-14, 4.7D-15, r^2= 1.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 1.432377 1.225582 1 Cs px 48 -1.225578 1.432376 1 Cs py - 50 -1.293023 -1.106347 1 Cs px 51 1.106344 -1.293022 1 Cs py - 44 -1.094446 -0.936439 1 Cs px 45 0.936436 -1.094446 1 Cs py - 53 1.077957 0.922330 1 Cs px 54 -0.922327 1.077956 1 Cs py - 56 -0.880889 -0.753714 1 Cs px 57 0.753712 -0.880889 1 Cs py - + 47 1.625127 -0.955374 1 Cs px 48 0.955380 1.625105 1 Cs py + 50 -1.467021 0.862428 1 Cs px 51 -0.862432 -1.467001 1 Cs py + 44 -1.241722 0.729980 1 Cs px 45 -0.729984 -1.241706 1 Cs py + 53 1.223014 -0.718981 1 Cs px 54 0.718986 1.222998 1 Cs py + 56 -0.999428 0.587540 1 Cs px 57 -0.587544 -0.999414 1 Cs py + Vector 386 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.5D-17, -8.1D-19, -3.7D-16, r^2= 5.6D-05 + MO Center= -3.2D-15, 6.1D-16, -1.1D-14, r^2= 4.5D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.192113 1.821318 1 Cs pz 52 1.076134 -1.644124 1 Cs pz - 46 0.910866 -1.391627 1 Cs pz 55 -0.897142 1.370660 1 Cs pz - 58 0.733131 -1.120082 1 Cs pz 265 0.596053 -0.910674 1 Cs px - 266 0.910643 0.596060 1 Cs py 61 -0.580728 0.887240 1 Cs pz - 268 -0.538064 0.822076 1 Cs px 269 -0.822048 -0.538070 1 Cs py - + 49 1.071000 -1.895070 1 Cs pz 52 -0.966804 1.710701 1 Cs pz + 46 -0.818327 1.447979 1 Cs pz 55 0.805997 -1.426163 1 Cs pz + 58 -0.658648 1.165438 1 Cs pz 266 -0.947551 -0.535473 1 Cs py + 265 -0.535527 0.947518 1 Cs px 61 0.521729 -0.923168 1 Cs pz + 269 0.855365 0.483378 1 Cs py 268 0.483426 -0.855336 1 Cs px + Vector 387 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 5.5D-16, 4.0D-17, -9.4D-17, r^2= 4.6D-05 + MO Center= 1.6D-14, -6.2D-15, -2.9D-15, r^2= 4.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 267 -2.176769 -0.002395 1 Cs pz 270 1.964995 0.002162 1 Cs pz - 264 1.663220 0.001830 1 Cs pz 273 -1.638161 -0.001803 1 Cs pz - 276 1.338679 0.001473 1 Cs pz 48 -0.001196 1.088387 1 Cs py - 47 -1.088382 -0.001199 1 Cs px 279 -1.060396 -0.001167 1 Cs pz - 51 0.001080 -0.982500 1 Cs py 50 0.982495 0.001083 1 Cs px - + 267 2.158340 0.282666 1 Cs pz 270 -1.948358 -0.255166 1 Cs pz + 264 -1.649138 -0.215978 1 Cs pz 273 1.624291 0.212724 1 Cs pz + 276 -1.327345 -0.173835 1 Cs pz 48 0.141321 -1.079185 1 Cs py + 47 1.079154 0.141345 1 Cs px 279 1.051418 0.137698 1 Cs pz + 51 -0.127572 0.974193 1 Cs py 50 -0.974165 -0.127593 1 Cs px + Vector 388 Occ=0.000000D+00 E= 2.373715D+04 - MO Center= 1.0D-21, -1.3D-21, -8.1D-22, r^2= 2.2D-14 + MO Center= 1.5D-18, 1.5D-19, -1.6D-18, r^2= 1.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 266 1.578839 -1.030067 1 Cs py 265 1.030071 1.578821 1 Cs px - 269 -1.425237 0.929853 1 Cs py 268 -0.929857 -1.425220 1 Cs px - 263 -1.206355 0.787051 1 Cs py 262 -0.787054 -1.206341 1 Cs px - 272 1.188179 -0.775192 1 Cs py 271 0.775196 1.188166 1 Cs px - 275 -0.970962 0.633475 1 Cs py 274 -0.633478 -0.970951 1 Cs px - + 265 -1.512308 -1.125466 1 Cs px 266 -1.125436 1.512329 1 Cs py + 268 1.365178 1.015971 1 Cs px 269 1.015944 -1.365197 1 Cs py + 262 1.155520 0.859943 1 Cs px 263 0.859920 -1.155536 1 Cs py + 271 -1.138110 -0.846986 1 Cs px 272 -0.846964 1.138126 1 Cs py + 274 0.930046 0.692144 1 Cs px 275 0.692126 -0.930059 1 Cs py + Vector 389 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= 1.8D-15, 3.2D-15, -2.3D-15, r^2= 2.1D-04 + MO Center= 4.0D-16, 1.3D-15, 9.5D-18, r^2= 2.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 5.776168 1.148776 1 Cs s 14 -5.588240 -1.111400 1 Cs s - 15 4.429235 0.880895 1 Cs s 12 -3.449342 -0.686012 1 Cs s - 16 -3.335750 -0.663421 1 Cs s 17 2.525308 0.502238 1 Cs s - 18 -1.961666 -0.390140 1 Cs s 19 1.511764 0.300663 1 Cs s - 20 -1.116399 -0.222032 1 Cs s 21 0.771213 0.153380 1 Cs s - + 13 5.889295 -0.000000 1 Cs s 14 -5.697687 0.000000 1 Cs s + 15 4.515982 -0.000000 1 Cs s 12 -3.516898 0.000000 1 Cs s + 16 -3.401081 0.000000 1 Cs s 17 2.574766 -0.000000 1 Cs s + 18 -2.000086 0.000000 1 Cs s 19 1.541372 -0.000000 1 Cs s + 20 -1.138264 0.000000 1 Cs s 21 0.786318 -0.000000 1 Cs s + Vector 390 Occ=0.000000D+00 E= 4.251447D+04 - MO Center= -3.3D-23, -2.2D-25, -2.9D-23, r^2= 6.9D-20 + MO Center= -8.1D-27, 1.7D-26, 9.1D-27, r^2= 9.4D-25 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 231 5.889295 0.003014 1 Cs s 232 -5.697686 -0.002916 1 Cs s - 233 4.515982 0.002311 1 Cs s 230 -3.516898 -0.001800 1 Cs s - 234 -3.401081 -0.001741 1 Cs s 235 2.574766 0.001318 1 Cs s - 236 -2.000085 -0.001024 1 Cs s 237 1.541372 0.000789 1 Cs s - 238 -1.138264 -0.000583 1 Cs s 239 0.786318 0.000402 1 Cs s - + 231 -4.493323 3.807079 1 Cs s 232 4.347133 -3.683215 1 Cs s + 233 -3.445534 2.919313 1 Cs s 230 2.683268 -2.273465 1 Cs s + 234 2.594904 -2.198596 1 Cs s 235 -1.964455 1.664433 1 Cs s + 236 1.525994 -1.292936 1 Cs s 237 -1.176012 0.996405 1 Cs s + 238 0.868455 -0.735820 1 Cs s 239 -0.599933 0.508308 1 Cs s + Vector 391 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= 1.7D-16, 3.5D-18, 6.9D-18, r^2= 3.0D-05 + MO Center= 6.0D-17, -6.6D-17, 3.8D-18, r^2= 3.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -0.004686 -1.077766 1 Cs py 44 1.077766 -0.004686 1 Cs px - 264 -1.077766 0.004686 1 Cs pz 48 0.003924 0.902550 1 Cs py - 47 -0.902550 0.003924 1 Cs px 267 0.902550 -0.003924 1 Cs pz - 42 0.003823 0.879218 1 Cs py 41 -0.879218 0.003823 1 Cs px - 261 0.879218 -0.003823 1 Cs pz 51 -0.003177 -0.730658 1 Cs py - + 45 0.790327 0.732793 1 Cs py 44 -0.732793 0.790327 1 Cs px + 264 0.732793 -0.790327 1 Cs pz 48 -0.661840 -0.613660 1 Cs py + 47 0.613660 -0.661840 1 Cs px 267 -0.613660 0.661840 1 Cs pz + 42 -0.644731 -0.597796 1 Cs py 41 0.597796 -0.644731 1 Cs px + 261 -0.597796 0.644731 1 Cs pz 51 0.535792 0.496788 1 Cs py + Vector 392 Occ=0.000000D+00 E= 5.886767D+04 - MO Center= -9.0D-18, -3.1D-18, 5.9D-17, r^2= 3.0D-05 + MO Center= -4.6D-18, -3.4D-18, 3.8D-17, r^2= 1.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -1.066225 0.157376 1 Cs pz 262 -1.066225 0.157376 1 Cs px - 263 -0.157376 -1.066225 1 Cs py 49 0.892884 -0.131791 1 Cs pz - 265 0.892884 -0.131791 1 Cs px 266 0.131791 0.892884 1 Cs py - 43 0.869803 -0.128384 1 Cs pz 259 0.869803 -0.128384 1 Cs px - 260 0.128384 0.869803 1 Cs py 52 -0.722834 0.106691 1 Cs pz - + 46 -0.822947 0.695961 1 Cs pz 263 -0.695961 -0.822947 1 Cs py + 262 -0.822947 0.695961 1 Cs px 49 0.689157 -0.582816 1 Cs pz + 266 0.582816 0.689157 1 Cs py 265 0.689157 -0.582816 1 Cs px + 43 0.671342 -0.567749 1 Cs pz 260 0.567749 0.671342 1 Cs py + 259 0.671342 -0.567749 1 Cs px 52 -0.557906 0.471818 1 Cs pz + Vector 393 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -3.3D-17, 7.8D-18, 9.6D-18, r^2= 4.0D-05 + MO Center= 3.1D-17, -6.1D-17, 4.9D-19, r^2= 4.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 0.822009 -0.967301 1 Cs py 44 -0.967294 -0.822008 1 Cs px - 42 -0.755634 0.889194 1 Cs py 41 0.889188 0.755633 1 Cs px - 48 -0.666310 0.784082 1 Cs py 47 0.784076 0.666309 1 Cs px - 51 0.537200 -0.632152 1 Cs py 50 -0.632147 -0.537200 1 Cs px - 54 -0.444727 0.523334 1 Cs py 53 0.523330 0.444726 1 Cs px - + 45 -1.209428 0.386816 1 Cs py 44 0.388878 1.207944 1 Cs px + 42 1.111771 -0.355582 1 Cs py 41 -0.357477 -1.110406 1 Cs px + 48 0.980347 -0.313548 1 Cs py 47 -0.315219 -0.979144 1 Cs px + 51 -0.790387 0.252793 1 Cs py 50 0.254140 0.789417 1 Cs px + 54 0.654330 -0.209277 1 Cs py 53 -0.210392 -0.653527 1 Cs px + Vector 394 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= -6.7D-18, -7.1D-18, -1.5D-16, r^2= 5.4D-05 + MO Center= -6.7D-18, -6.7D-18, 5.8D-17, r^2= 5.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 1.463897 -0.074080 1 Cs pz 43 -1.345692 0.068098 1 Cs pz - 49 -1.186617 0.060048 1 Cs pz 52 0.956688 -0.048413 1 Cs pz - 55 -0.792004 0.040079 1 Cs pz 262 -0.731994 0.037039 1 Cs px - 263 -0.037041 -0.731903 1 Cs py 259 0.672887 -0.034049 1 Cs px - 260 0.034050 0.672804 1 Cs py 58 0.655554 -0.033174 1 Cs pz - + 46 1.456459 -0.164894 1 Cs pz 43 -1.338855 0.151579 1 Cs pz + 49 -1.180588 0.133661 1 Cs pz 52 0.951827 -0.107762 1 Cs pz + 55 -0.787980 0.089211 1 Cs pz 263 -0.082425 -0.729418 1 Cs py + 262 -0.727042 0.082469 1 Cs px 260 0.075769 0.670519 1 Cs py + 259 0.668335 -0.075810 1 Cs px 58 0.652224 -0.073842 1 Cs pz + Vector 395 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 2.8D-17, 2.5D-18, -7.3D-18, r^2= 1.3D-05 + MO Center= 9.7D-18, -7.8D-18, 1.1D-19, r^2= 1.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 264 1.465763 0.004577 1 Cs pz 261 -1.347407 -0.004208 1 Cs pz - 267 -1.188129 -0.003710 1 Cs pz 270 0.957907 0.002991 1 Cs pz - 273 -0.793014 -0.002476 1 Cs pz 44 0.732887 0.002292 1 Cs px - 45 0.002285 -0.732876 1 Cs py 41 -0.673708 -0.002107 1 Cs px - 42 -0.002100 0.673699 1 Cs py 276 0.656390 0.002050 1 Cs pz - + 264 1.189779 -0.856093 1 Cs pz 261 -1.093707 0.786966 1 Cs pz + 267 -0.964420 0.693938 1 Cs pz 270 0.777546 -0.559475 1 Cs pz + 273 -0.643699 0.463167 1 Cs pz 44 0.594219 -0.430137 1 Cs px + 45 -0.425956 -0.595559 1 Cs py 41 -0.546238 0.395404 1 Cs px + 42 0.391562 0.547469 1 Cs py 276 0.532800 -0.383371 1 Cs pz + Vector 396 Occ=0.000000D+00 E= 6.899371D+04 - MO Center= 4.9D-23, -1.2D-22, -9.5D-22, r^2= 6.9D-14 + MO Center= -1.3D-20, 2.7D-20, 2.9D-20, r^2= 1.2D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 263 -0.064610 1.267775 1 Cs py 262 -1.267723 -0.064610 1 Cs px - 260 0.059393 -1.165406 1 Cs py 259 1.165358 0.059393 1 Cs px - 266 0.052372 -1.027643 1 Cs py 265 1.027600 0.052372 1 Cs px - 269 -0.042224 0.828518 1 Cs py 268 -0.828484 -0.042224 1 Cs px - 272 0.034955 -0.685897 1 Cs py 271 0.685869 0.034956 1 Cs px - + 262 -1.269843 -0.024286 1 Cs px 263 -0.024440 1.268475 1 Cs py + 259 1.167307 0.022325 1 Cs px 260 0.022467 -1.166049 1 Cs py + 265 1.029319 0.019686 1 Cs px 266 0.019811 -1.028210 1 Cs py + 268 -0.829869 -0.015872 1 Cs px 269 -0.015972 0.828975 1 Cs py + 271 0.687016 0.013139 1 Cs px 272 0.013223 -0.686276 1 Cs py + Vector 397 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= 2.0D-16, 4.1D-16, -2.5D-16, r^2= 7.4D-05 + MO Center= -1.4D-16, 6.5D-16, -3.6D-16, r^2= 7.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 -4.656740 -0.917902 1 Cs s 13 4.319080 0.851345 1 Cs s - 14 -3.348094 -0.659952 1 Cs s 11 2.906592 0.572926 1 Cs s - 15 2.512668 0.495279 1 Cs s 16 -1.890657 -0.372672 1 Cs s - 17 1.444282 0.284686 1 Cs s 18 -1.130459 -0.222828 1 Cs s - 19 0.875392 0.172551 1 Cs s 20 -0.648305 -0.127789 1 Cs s - + 12 -4.746342 -0.000000 1 Cs s 13 4.402185 -0.000000 1 Cs s + 14 -3.412517 0.000000 1 Cs s 11 2.962519 0.000000 1 Cs s + 15 2.561016 -0.000000 1 Cs s 16 -1.927036 -0.000000 1 Cs s + 17 1.472073 0.000000 1 Cs s 18 -1.152211 -0.000000 1 Cs s + 19 0.892236 0.000000 1 Cs s 20 -0.660779 -0.000000 1 Cs s + Vector 398 Occ=0.000000D+00 E= 1.079688D+05 - MO Center= -5.2D-23, -3.1D-26, -5.1D-23, r^2= 2.0D-18 + MO Center= -3.2D-28, -1.4D-28, -2.1D-28, r^2= 2.8D-26 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 230 -4.746342 -0.001096 1 Cs s 231 4.402185 0.001017 1 Cs s - 232 -3.412517 -0.000788 1 Cs s 229 2.962519 0.000684 1 Cs s - 233 2.561016 0.000592 1 Cs s 234 -1.927036 -0.000445 1 Cs s - 235 1.472073 0.000340 1 Cs s 236 -1.152211 -0.000266 1 Cs s - 237 0.892236 0.000206 1 Cs s 238 -0.660779 -0.000153 1 Cs s - + 230 -1.587738 -4.472902 1 Cs s 231 1.472611 4.148572 1 Cs s + 232 -1.141549 -3.215919 1 Cs s 229 0.991016 2.791846 1 Cs s + 233 0.856706 2.413474 1 Cs s 234 -0.644629 -1.816018 1 Cs s + 235 0.492435 1.387266 1 Cs s 236 -0.385435 -1.085831 1 Cs s + 237 0.298469 0.840834 1 Cs s 238 -0.221043 -0.622711 1 Cs s + Vector 399 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= 6.5D-18, 1.9D-19, -2.6D-19, r^2= 7.9D-06 + MO Center= -2.3D-17, -3.0D-17, 6.1D-19, r^2= 7.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 0.754279 -0.000268 1 Cs px 42 -0.000268 -0.754279 1 Cs py - 261 -0.754279 0.000268 1 Cs pz 38 -0.722997 0.000257 1 Cs px - 39 0.000257 0.722997 1 Cs py 258 0.722997 -0.000257 1 Cs pz - 44 -0.550403 0.000196 1 Cs px 45 0.000196 0.550403 1 Cs py - 264 0.550403 -0.000196 1 Cs pz 48 -0.000147 -0.414788 1 Cs py - + 41 -0.443258 -0.610294 1 Cs px 42 -0.610294 0.443258 1 Cs py + 261 0.443258 0.610294 1 Cs pz 38 0.424875 0.584984 1 Cs px + 39 0.584984 -0.424875 1 Cs py 258 -0.424875 -0.584984 1 Cs pz + 45 0.445336 -0.323449 1 Cs py 44 0.323449 0.445336 1 Cs px + 264 -0.323449 -0.445336 1 Cs pz 48 -0.335609 0.243754 1 Cs py + Vector 400 Occ=0.000000D+00 E= 1.689389D+05 - MO Center= -4.0D-19, 8.5D-20, 3.4D-18, r^2= 2.8D-06 + MO Center= -6.4D-20, -9.0D-19, 7.6D-18, r^2= 2.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 -0.452190 -0.603705 1 Cs pz 259 -0.452190 -0.603705 1 Cs px - 260 0.603705 -0.452190 1 Cs py 40 0.433437 0.578669 1 Cs pz - 256 0.433437 0.578669 1 Cs px 257 -0.578669 0.433437 1 Cs py - 46 0.329967 0.440528 1 Cs pz 262 0.329967 0.440528 1 Cs px - 263 -0.440528 0.329967 1 Cs py 49 -0.248666 -0.331986 1 Cs pz - + 43 0.427114 0.621699 1 Cs pz 260 -0.621699 0.427114 1 Cs py + 259 0.427114 0.621699 1 Cs px 40 -0.409401 -0.595917 1 Cs pz + 257 0.595917 -0.409401 1 Cs py 256 -0.409401 -0.595917 1 Cs px + 46 -0.311668 -0.453658 1 Cs pz 263 0.453658 -0.311668 1 Cs py + 262 -0.311668 -0.453658 1 Cs px 49 0.234876 0.341881 1 Cs pz + Vector 401 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= -4.7D-18, 5.5D-18, 2.4D-18, r^2= 9.7D-06 + MO Center= -1.1D-17, -1.2D-16, 3.1D-18, r^2= 9.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 38 -0.658533 -0.721450 1 Cs px 39 0.721442 -0.658539 1 Cs py - 41 0.570450 0.624951 1 Cs px 42 -0.624945 0.570455 1 Cs py - 44 -0.398505 -0.436579 1 Cs px 45 0.436574 -0.398509 1 Cs py - 47 0.299612 0.328237 1 Cs px 48 -0.328234 0.299615 1 Cs py - 50 -0.243407 -0.266662 1 Cs px 51 0.266659 -0.243409 1 Cs py - + 39 -0.914922 -0.342182 1 Cs py 38 -0.342178 0.914905 1 Cs px + 42 0.792545 0.296413 1 Cs py 41 0.296410 -0.792530 1 Cs px + 45 -0.553657 -0.207069 1 Cs py 44 -0.207066 0.553646 1 Cs px + 48 0.416261 0.155682 1 Cs py 47 0.155681 -0.416253 1 Cs px + 51 -0.338173 -0.126477 1 Cs py 50 -0.126476 0.338167 1 Cs px + Vector 402 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= -3.4D-19, -3.1D-19, -7.9D-18, r^2= 5.4D-06 + MO Center= 2.5D-18, -4.3D-18, 5.3D-17, r^2= 1.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 40 0.730225 0.859637 1 Cs pz 43 -0.632553 -0.744655 1 Cs pz - 46 0.441889 0.520202 1 Cs pz 256 -0.364959 -0.430184 1 Cs px - 257 0.429453 -0.365266 1 Cs py 49 -0.332230 -0.391108 1 Cs pz - 259 0.316144 0.372644 1 Cs px 260 -0.372011 0.316409 1 Cs py - 52 0.269906 0.317739 1 Cs pz 55 -0.226876 -0.267084 1 Cs pz - + 40 -1.120816 -0.126397 1 Cs pz 43 0.970900 0.109490 1 Cs pz + 46 -0.678252 -0.076488 1 Cs pz 257 -0.063201 0.560408 1 Cs py + 256 0.560408 0.063196 1 Cs px 49 0.509937 0.057507 1 Cs pz + 260 0.054747 -0.485450 1 Cs py 259 -0.485450 -0.054743 1 Cs px + 52 -0.414276 -0.046719 1 Cs pz 55 0.348230 0.039271 1 Cs pz + Vector 403 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 3.8D-19, 1.4D-19, -8.1D-19, r^2= 3.2D-06 + MO Center= 9.4D-19, -2.4D-17, 1.2D-18, r^2= 3.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 258 1.127920 -0.000118 1 Cs pz 261 -0.977053 0.000102 1 Cs pz - 264 0.682551 -0.000071 1 Cs pz 39 -0.000067 -0.563962 1 Cs py - 38 0.563959 -0.000051 1 Cs px 267 -0.513169 0.000054 1 Cs pz - 42 0.000058 0.488528 1 Cs py 41 -0.488525 0.000044 1 Cs px - 270 0.416902 -0.000044 1 Cs pz 273 -0.350437 0.000037 1 Cs pz - + 258 -0.273211 1.094331 1 Cs pz 261 0.236667 -0.947957 1 Cs pz + 264 -0.165331 0.662225 1 Cs pz 38 -0.136611 0.547180 1 Cs px + 39 0.547151 0.136600 1 Cs py 267 0.124303 -0.497887 1 Cs pz + 41 0.118339 -0.473991 1 Cs px 42 -0.473966 -0.118328 1 Cs py + 270 -0.100984 0.404486 1 Cs pz 273 0.084885 -0.340002 1 Cs pz + Vector 404 Occ=0.000000D+00 E= 2.183295D+05 - MO Center= 2.6D-21, -1.8D-22, 8.1D-22, r^2= 3.4D-12 + MO Center= 5.6D-23, -5.2D-23, 3.9D-23, r^2= 7.8D-16 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 257 -0.744883 -0.632064 1 Cs py 256 0.632242 -0.744460 1 Cs px - 260 0.645250 0.547522 1 Cs py 259 -0.547675 0.644884 1 Cs px - 263 -0.450759 -0.382488 1 Cs py 262 0.382595 -0.450503 1 Cs px - 266 0.338898 0.287570 1 Cs py 265 -0.287650 0.338706 1 Cs px - 269 -0.275323 -0.233623 1 Cs py 268 0.233689 -0.275167 1 Cs px - + 256 0.935369 -0.281494 1 Cs px 257 -0.281492 -0.935369 1 Cs py + 259 -0.810257 0.243843 1 Cs px 260 0.243840 0.810257 1 Cs py + 262 0.566030 -0.170344 1 Cs px 263 -0.170342 -0.566030 1 Cs py + 265 -0.425564 0.128071 1 Cs px 266 0.128070 0.425564 1 Cs py + 268 0.345731 -0.104046 1 Cs px 269 -0.104045 -0.345731 1 Cs py + Vector 405 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= 1.9D-17, 4.8D-17, -2.2D-17, r^2= 2.4D-05 + MO Center= -2.8D-17, 8.2D-17, -6.1D-17, r^2= 2.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -3.591320 -1.168091 1 Cs s 12 3.198010 1.040165 1 Cs s - 13 -2.422407 -0.787897 1 Cs s 10 2.327131 0.756909 1 Cs s - 14 1.799972 0.585448 1 Cs s 15 -1.355729 -0.440956 1 Cs s - 16 1.030158 0.335063 1 Cs s 17 -0.792776 -0.257854 1 Cs s - 18 0.623287 0.202726 1 Cs s 19 -0.483857 -0.157376 1 Cs s - + 11 3.776508 0.000000 1 Cs s 12 -3.362917 -0.000000 1 Cs s + 13 2.547320 0.000000 1 Cs s 10 -2.447131 -0.000000 1 Cs s + 14 -1.892788 -0.000000 1 Cs s 15 1.425638 0.000000 1 Cs s + 16 -1.083278 -0.000000 1 Cs s 17 0.833656 0.000000 1 Cs s + 18 -0.655427 -0.000000 1 Cs s 19 0.508807 0.000000 1 Cs s + Vector 406 Occ=0.000000D+00 E= 2.711639D+05 - MO Center= 3.2D-22, -5.7D-24, -1.3D-22, r^2= 9.6D-16 + MO Center= 6.6D-28, 4.0D-28, 2.7D-28, r^2= 5.0D-27 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 229 3.776508 0.000414 1 Cs s 230 -3.362917 -0.000369 1 Cs s - 231 2.547320 0.000279 1 Cs s 228 -2.447131 -0.000268 1 Cs s - 232 -1.892788 -0.000208 1 Cs s 233 1.425638 0.000156 1 Cs s - 234 -1.083278 -0.000119 1 Cs s 235 0.833656 0.000091 1 Cs s - 236 -0.655427 -0.000072 1 Cs s 237 0.508807 0.000056 1 Cs s - + 229 -2.717103 -2.622854 1 Cs s 230 2.419535 2.335608 1 Cs s + 231 -1.832733 -1.769160 1 Cs s 228 1.760649 1.699577 1 Cs s + 232 1.361814 1.314576 1 Cs s 233 -1.025711 -0.990132 1 Cs s + 234 0.779392 0.752357 1 Cs s 235 -0.599795 -0.578989 1 Cs s + 236 0.471563 0.455206 1 Cs s 237 -0.366074 -0.353376 1 Cs s + Vector 407 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= -6.9D-20, 2.3D-20, -2.1D-19, r^2= 1.7D-06 + MO Center= -2.1D-17, -2.0D-16, 6.4D-17, r^2= 1.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.635950 0.000151 1 Cs px 36 0.000151 -0.635950 1 Cs py - 255 -0.635950 -0.000151 1 Cs pz 38 -0.555075 -0.000131 1 Cs px - 39 -0.000131 0.555075 1 Cs py 258 0.555075 0.000131 1 Cs pz - 41 0.341436 0.000081 1 Cs px 42 0.000081 -0.341436 1 Cs py - 261 -0.341436 -0.000081 1 Cs pz 44 -0.228348 -0.000054 1 Cs px - + 36 -0.600168 0.063621 1 Cs py 35 -0.063621 -0.600168 1 Cs px + 255 0.063621 0.600168 1 Cs pz 39 0.523843 -0.055530 1 Cs py + 38 0.055530 0.523843 1 Cs px 258 -0.055530 -0.523843 1 Cs pz + 42 -0.322224 0.034158 1 Cs py 41 -0.034158 -0.322224 1 Cs px + 261 0.034158 0.322224 1 Cs pz 45 0.215500 -0.022844 1 Cs py + Vector 408 Occ=0.000000D+00 E= 5.050286D+05 - MO Center= 3.4D-20, -3.5D-20, -2.3D-19, r^2= 2.1D-07 + MO Center= 1.9D-19, -5.6D-19, -5.3D-19, r^2= 1.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.221713 0.596050 1 Cs pz 253 0.221713 0.596050 1 Cs px - 254 -0.596050 0.221713 1 Cs py 40 -0.193518 -0.520249 1 Cs pz - 256 -0.193518 -0.520249 1 Cs px 257 0.520249 -0.193518 1 Cs py - 43 0.119036 0.320014 1 Cs pz 259 0.119036 0.320014 1 Cs px - 260 -0.320014 0.119036 1 Cs py 46 -0.079610 -0.214021 1 Cs pz - + 37 -0.597398 0.085818 1 Cs pz 254 -0.085818 -0.597398 1 Cs py + 253 -0.597398 0.085818 1 Cs px 40 0.521426 -0.074905 1 Cs pz + 257 0.074905 0.521426 1 Cs py 256 0.521426 -0.074905 1 Cs px + 43 -0.320737 0.046075 1 Cs pz 260 -0.046075 -0.320737 1 Cs py + 259 -0.320737 0.046075 1 Cs px 46 0.214505 -0.030814 1 Cs pz + Vector 409 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= 3.1D-18, 6.6D-18, -2.8D-18, r^2= 8.7D-06 + MO Center= -1.1D-18, 1.2D-17, -9.0D-18, r^2= 8.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 -2.982667 -0.190818 1 Cs s 11 2.541205 0.162575 1 Cs s - 9 2.001102 0.128022 1 Cs s 12 -1.870518 -0.119668 1 Cs s - 13 1.369990 0.087646 1 Cs s 14 -1.024839 -0.065565 1 Cs s - 15 0.779862 0.049892 1 Cs s 16 -0.596762 -0.038178 1 Cs s - 17 0.461142 0.029502 1 Cs s 18 -0.363363 -0.023246 1 Cs s - + 10 -2.988765 -0.000000 1 Cs s 11 2.546400 0.000000 1 Cs s + 9 2.005193 0.000000 1 Cs s 12 -1.874342 -0.000000 1 Cs s + 13 1.372791 0.000000 1 Cs s 14 -1.026934 -0.000000 1 Cs s + 15 0.781456 0.000000 1 Cs s 16 -0.597982 -0.000000 1 Cs s + 17 0.462084 0.000000 1 Cs s 18 -0.364106 -0.000000 1 Cs s + Vector 410 Occ=0.000000D+00 E= 6.687644D+05 - MO Center= -2.2D-23, 3.4D-25, -1.2D-23, r^2= 1.3D-16 + MO Center= -2.9D-25, -1.1D-25, 5.0D-25, r^2= 6.0D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 228 2.988765 0.000162 1 Cs s 229 -2.546400 -0.000138 1 Cs s - 227 -2.005193 -0.000108 1 Cs s 230 1.874342 0.000101 1 Cs s - 231 -1.372791 -0.000074 1 Cs s 232 1.026934 0.000056 1 Cs s - 233 -0.781456 -0.000042 1 Cs s 234 0.597982 0.000032 1 Cs s - 235 -0.462084 -0.000025 1 Cs s 236 0.364106 0.000020 1 Cs s - + 228 2.197161 2.026129 1 Cs s 229 -1.871961 -1.726243 1 Cs s + 227 -1.474098 -1.359351 1 Cs s 230 1.377904 1.270644 1 Cs s + 231 -1.009194 -0.930636 1 Cs s 232 0.754941 0.696174 1 Cs s + 233 -0.574480 -0.529761 1 Cs s 234 0.439601 0.405381 1 Cs s + 235 -0.339697 -0.313254 1 Cs s 236 0.267669 0.246833 1 Cs s + Vector 411 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= -7.9D-19, -1.4D-19, -3.3D-19, r^2= 1.8D-06 + MO Center= 2.8D-16, -3.2D-16, 2.1D-16, r^2= 1.6D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.748502 0.404006 1 Cs px 36 -0.403960 -0.748435 1 Cs py - 38 0.497384 -0.268465 1 Cs px 39 0.268434 0.497340 1 Cs py - 41 -0.288489 0.155713 1 Cs px 42 -0.155695 -0.288464 1 Cs py - 44 0.192813 -0.104071 1 Cs px 45 0.104059 0.192795 1 Cs py - 47 -0.147296 0.079504 1 Cs px 48 -0.079495 -0.147283 1 Cs py - + 35 0.473263 0.635073 1 Cs px 36 -0.545082 0.558697 1 Cs py + 38 -0.314486 -0.422010 1 Cs px 39 0.362211 -0.371258 1 Cs py + 37 0.355573 0.001332 1 Cs pz 41 0.182406 0.244771 1 Cs px + 42 -0.210087 0.215334 1 Cs py 40 -0.236281 -0.000885 1 Cs pz + 254 -0.014349 -0.226590 1 Cs py 44 -0.121912 -0.163594 1 Cs px + Vector 412 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.2D-19, -1.2D-19, -9.2D-19, r^2= 3.9D-07 + MO Center= -5.0D-17, 5.7D-17, 2.8D-16, r^2= 2.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.398106 -0.897803 1 Cs pz 40 -0.264544 0.596596 1 Cs pz - 254 -0.450159 -0.198440 1 Cs py 253 -0.199666 0.447644 1 Cs px - 43 0.153439 -0.346033 1 Cs pz 257 0.299134 0.131865 1 Cs py - 256 0.132679 -0.297462 1 Cs px 46 -0.102551 0.231272 1 Cs pz - 49 0.078343 -0.176677 1 Cs pz 260 -0.173501 -0.076483 1 Cs py - + 37 -0.911367 -0.003534 1 Cs pz 40 0.605610 0.002349 1 Cs pz + 254 0.000690 0.463656 1 Cs py 253 0.447711 0.004225 1 Cs px + 43 -0.351261 -0.001362 1 Cs pz 36 -0.251032 0.194319 1 Cs py + 35 0.220486 0.223463 1 Cs px 257 -0.000459 -0.308103 1 Cs py + 256 -0.297507 -0.002807 1 Cs px 46 0.234766 0.000910 1 Cs pz + Vector 413 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.0D-19, 1.2D-20, -9.8D-20, r^2= 6.0D-07 + MO Center= 1.7D-16, -1.8D-16, 2.4D-17, r^2= 8.3D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 255 -0.982109 0.000010 1 Cs pz 258 0.652618 -0.000007 1 Cs pz - 36 -0.000003 0.491124 1 Cs py 35 -0.490985 0.000013 1 Cs px - 261 -0.378527 0.000004 1 Cs pz 39 0.000002 -0.326355 1 Cs py - 38 0.326263 -0.000009 1 Cs px 264 0.252989 -0.000003 1 Cs pz - 267 -0.193268 0.000002 1 Cs pz 42 -0.000001 0.189290 1 Cs py - + 255 0.669953 -0.706005 1 Cs pz 258 -0.445188 0.469145 1 Cs pz + 36 -0.419635 -0.276681 1 Cs py 35 0.393272 -0.286369 1 Cs px + 261 0.258215 -0.272110 1 Cs pz 39 0.278851 0.183856 1 Cs py + 38 -0.261332 0.190294 1 Cs px 264 -0.172578 0.181865 1 Cs pz + 42 -0.161737 -0.106639 1 Cs py 267 0.131839 -0.138934 1 Cs pz + Vector 414 Occ=0.000000D+00 E= 7.435935D+05 - MO Center= 1.9D-22, 1.9D-23, -1.1D-22, r^2= 3.7D-12 + MO Center= -2.4D-18, 2.3D-18, 7.3D-18, r^2= 4.7D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 253 0.344312 0.778290 1 Cs px 254 0.776840 -0.345019 1 Cs py - 256 -0.228798 -0.517179 1 Cs px 257 -0.516216 0.229268 1 Cs py - 259 0.132706 0.299970 1 Cs px 260 0.299411 -0.132978 1 Cs py - 262 -0.088694 -0.200486 1 Cs px 263 -0.200113 0.088876 1 Cs py - 265 0.067757 0.153158 1 Cs px 266 0.152873 -0.067896 1 Cs py - - Vector 415 Occ=0.000000D+00 E= 1.609340D+06 - MO Center= 1.9D-18, 2.3D-18, -6.6D-19, r^2= 2.6D-06 + 253 -0.825994 0.249568 1 Cs px 254 0.249684 0.796713 1 Cs py + 256 0.548879 -0.165840 1 Cs px 257 -0.165917 -0.529421 1 Cs py + 259 -0.318356 0.096189 1 Cs px 260 0.096234 0.307071 1 Cs py + 262 0.212774 -0.064288 1 Cs px 263 -0.064318 -0.205232 1 Cs py + 265 -0.162546 0.049112 1 Cs px 266 0.049135 0.156784 1 Cs py + + Vector 415 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -4.3D-19, 3.4D-18, -4.4D-18, r^2= 2.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 2.361514 0.118198 1 Cs s 10 -1.917094 -0.095954 1 Cs s - 8 -1.648152 -0.082493 1 Cs s 11 1.358673 0.068004 1 Cs s - 12 -0.972698 -0.048685 1 Cs s 13 0.718855 0.035980 1 Cs s - 14 -0.543466 -0.027201 1 Cs s 15 0.416369 0.020840 1 Cs s - 16 -0.319817 -0.016007 1 Cs s 17 0.247635 0.012395 1 Cs s - - Vector 416 Occ=0.000000D+00 E= 1.609340D+06 - MO Center= -1.5D-22, 1.4D-22, 1.3D-22, r^2= 2.3D-14 + 9 2.364470 0.000000 1 Cs s 10 -1.919494 -0.000000 1 Cs s + 8 -1.650215 -0.000000 1 Cs s 11 1.360374 0.000000 1 Cs s + 12 -0.973916 -0.000000 1 Cs s 13 0.719755 0.000000 1 Cs s + 14 -0.544146 -0.000000 1 Cs s 15 0.416890 0.000000 1 Cs s + 16 -0.320217 -0.000000 1 Cs s 17 0.247945 0.000000 1 Cs s + + Vector 416 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -1.7D-22, 1.4D-22, -6.1D-22, r^2= 6.8D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 227 2.364471 0.000061 1 Cs s 228 -1.919494 -0.000049 1 Cs s - 226 -1.650215 -0.000042 1 Cs s 229 1.360374 0.000035 1 Cs s - 230 -0.973916 -0.000025 1 Cs s 231 0.719755 0.000019 1 Cs s - 232 -0.544146 -0.000014 1 Cs s 233 0.416890 0.000011 1 Cs s - 234 -0.320217 -0.000008 1 Cs s 235 0.247945 0.000006 1 Cs s - + 227 -1.648417 -1.695122 1 Cs s 228 1.338197 1.376112 1 Cs s + 226 1.150466 1.183062 1 Cs s 229 -0.948400 -0.975271 1 Cs s + 230 0.678977 0.698214 1 Cs s 231 -0.501785 -0.516002 1 Cs s + 232 0.379358 0.390106 1 Cs s 233 -0.290639 -0.298874 1 Cs s + 234 0.223243 0.229568 1 Cs s 235 -0.172858 -0.177755 1 Cs s + Vector 417 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= -1.5D-18, 2.0D-20, -6.6D-20, r^2= 2.7D-07 + MO Center= -5.2D-17, -4.6D-18, 3.5D-17, r^2= 2.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 -0.000022 0.620358 1 Cs py 32 -0.620358 -0.000022 1 Cs px - 252 0.620358 0.000022 1 Cs pz 255 -0.395538 -0.000014 1 Cs pz - 36 0.000014 -0.395538 1 Cs py 35 0.395538 0.000014 1 Cs px - 258 0.200126 0.000007 1 Cs pz 39 -0.000007 0.200126 1 Cs py - 38 -0.200126 -0.000007 1 Cs px 261 -0.114069 -0.000004 1 Cs pz - + 32 -0.510016 -0.044482 1 Cs px 33 -0.044482 0.510016 1 Cs py + 252 0.510016 0.044482 1 Cs pz 34 0.350625 -0.000314 1 Cs pz + 251 0.000314 0.350625 1 Cs py 250 0.350625 -0.000314 1 Cs px + 255 -0.325184 -0.028362 1 Cs pz 35 0.325184 0.028362 1 Cs px + 36 0.028362 -0.325184 1 Cs py 254 -0.000200 -0.223557 1 Cs py + Vector 418 Occ=0.000000D+00 E= 1.731542D+06 - MO Center= 9.6D-20, -1.6D-19, -1.3D-18, r^2= 2.2D-07 + MO Center= 6.5D-19, 1.3D-19, 9.2D-19, r^2= 2.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.556535 -0.274066 1 Cs pz 251 0.274066 -0.556535 1 Cs py - 250 -0.556535 -0.274066 1 Cs px 254 -0.174744 0.354845 1 Cs py - 253 0.354845 0.174744 1 Cs px 37 0.354845 0.174744 1 Cs pz - 257 0.088413 -0.179537 1 Cs py 256 -0.179537 -0.088413 1 Cs px - 40 -0.179537 -0.088413 1 Cs pz 259 0.102334 0.050394 1 Cs px - + 34 -0.511952 0.000445 1 Cs pz 251 -0.000445 -0.511952 1 Cs py + 250 -0.511952 0.000445 1 Cs px 33 -0.030474 0.349298 1 Cs py + 32 -0.349298 -0.030474 1 Cs px 252 0.349298 0.030474 1 Cs pz + 254 0.000284 0.326419 1 Cs py 253 0.326419 -0.000284 1 Cs px + 37 0.326419 -0.000284 1 Cs pz 255 -0.222712 -0.019430 1 Cs pz + Vector 419 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 3.0D-20, 3.2D-19, 7.6D-20, r^2= 2.2D-07 + MO Center= 1.0D-18, -1.6D-18, 2.7D-20, r^2= 1.8D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 -0.691828 -0.336859 1 Cs py 32 -0.336629 0.691904 1 Cs px - 36 0.316389 0.154054 1 Cs py 35 0.153948 -0.316424 1 Cs px - 39 -0.149072 -0.072585 1 Cs py 38 -0.072535 0.149088 1 Cs px - 42 0.084772 0.041276 1 Cs py 41 0.041248 -0.084781 1 Cs px - 45 -0.057774 -0.028131 1 Cs py 44 -0.028112 0.057780 1 Cs px - + 32 0.348394 0.727249 1 Cs px 33 -0.608363 0.216579 1 Cs py + 35 -0.159329 -0.332588 1 Cs px 36 0.278218 -0.099047 1 Cs py + 251 -0.000168 -0.221702 1 Cs py 250 0.187112 -0.000736 1 Cs px + 252 0.131815 0.118886 1 Cs pz 38 0.075070 0.156704 1 Cs px + 39 -0.131087 0.046667 1 Cs py 254 0.000077 0.101390 1 Cs py + Vector 420 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 8.6D-20, -1.9D-19, -2.6D-19, r^2= 2.2D-07 + MO Center= -1.2D-20, -1.4D-19, -2.4D-18, r^2= 2.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.784483 0.416977 1 Cs pz 251 0.206016 -0.398369 1 Cs py - 250 -0.386114 -0.210961 1 Cs px 37 -0.358762 -0.190693 1 Cs pz - 254 -0.094216 0.182183 1 Cs py 253 0.176579 0.096478 1 Cs px - 40 0.169037 0.089848 1 Cs pz 43 -0.096125 -0.051094 1 Cs pz - 257 0.044391 -0.085839 1 Cs py 256 -0.083198 -0.045457 1 Cs px - + 34 -0.886361 0.000083 1 Cs pz 250 0.488783 -0.000331 1 Cs px + 37 0.405353 -0.000038 1 Cs pz 251 -0.000248 0.397578 1 Cs py + 253 -0.223532 0.000151 1 Cs px 40 -0.190989 0.000018 1 Cs pz + 254 0.000113 -0.181821 1 Cs py 43 0.108609 -0.000010 1 Cs pz + 256 0.105321 -0.000071 1 Cs px 257 -0.000053 0.085668 1 Cs py + Vector 421 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= -6.2D-20, 6.4D-21, -7.1D-21, r^2= 7.2D-08 + MO Center= -4.0D-19, -6.3D-19, -1.3D-19, r^2= 9.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 252 -0.888251 -0.000392 1 Cs pz 32 -0.444160 0.000009 1 Cs px - 33 -0.000402 0.444091 1 Cs py 255 0.406218 0.000179 1 Cs pz - 35 0.203124 -0.000004 1 Cs px 36 0.000184 -0.203093 1 Cs py - 258 -0.191396 -0.000085 1 Cs pz 261 0.108840 0.000048 1 Cs pz - 38 -0.095705 0.000002 1 Cs px 39 -0.000087 0.095691 1 Cs py - + 252 0.638475 0.571968 1 Cs pz 33 0.453076 -0.390258 1 Cs py + 255 -0.291989 -0.261574 1 Cs pz 32 0.248217 0.118893 1 Cs px + 36 -0.207202 0.178474 1 Cs py 258 0.137576 0.123245 1 Cs pz + 39 0.097627 -0.084091 1 Cs py 35 -0.113515 -0.054372 1 Cs px + 261 -0.078234 -0.070085 1 Cs pz 250 0.097288 0.000591 1 Cs px + Vector 422 Occ=0.000000D+00 E= 2.752308D+06 - MO Center= 5.5D-21, -1.6D-23, -4.4D-21, r^2= 5.0D-11 + MO Center= -8.4D-21, 1.7D-22, -4.9D-21, r^2= 1.2D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 250 -0.683933 0.357610 1 Cs px 251 0.360570 0.676683 1 Cs py - 253 0.312778 -0.163543 1 Cs px 254 -0.164897 -0.309463 1 Cs py - 256 -0.147371 0.077056 1 Cs px 257 0.077694 0.145808 1 Cs py - 259 0.083804 -0.043819 1 Cs px 260 -0.044182 -0.082916 1 Cs py - 262 -0.057115 0.029864 1 Cs px 263 0.030111 0.056509 1 Cs py - - Vector 423 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -2.9D-19, -1.6D-20, -3.1D-19, r^2= 6.3D-07 + 251 -0.002139 -0.758938 1 Cs py 250 0.711367 -0.002162 1 Cs px + 254 0.000978 0.347080 1 Cs py 253 -0.325325 0.000989 1 Cs px + 32 -0.127010 -0.216987 1 Cs px 257 -0.000461 -0.163532 1 Cs py + 256 0.153282 -0.000466 1 Cs px 252 -0.112922 -0.100077 1 Cs pz + 33 0.116910 -0.014088 1 Cs py 35 0.058085 0.099233 1 Cs px + + Vector 423 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 2.0D-19, 9.1D-19, -3.6D-19, r^2= 7.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -1.745509 -0.695027 1 Cs s 9 1.334761 0.531475 1 Cs s - 7 1.310106 0.521658 1 Cs s 10 -0.903065 -0.359582 1 Cs s - 11 0.624683 0.248737 1 Cs s 12 -0.452040 -0.179994 1 Cs s - 13 0.337731 0.134478 1 Cs s 14 -0.257027 -0.102343 1 Cs s - 15 0.197620 0.078688 1 Cs s 16 -0.152073 -0.060552 1 Cs s - - Vector 424 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= 5.6D-25, 1.6D-26, -4.0D-25, r^2= 2.0D-18 + 8 -1.830014 -0.000000 1 Cs s 9 1.399382 0.000000 1 Cs s + 7 1.373530 0.000000 1 Cs s 10 -0.946785 -0.000000 1 Cs s + 11 0.654927 0.000000 1 Cs s 12 -0.473925 -0.000000 1 Cs s + 226 -0.296434 -0.305013 1 Cs s 13 0.354082 -0.000000 1 Cs s + 227 0.226678 0.233238 1 Cs s 225 0.222491 0.228930 1 Cs s + + Vector 424 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 4.1D-20, 7.4D-20, -1.0D-19, r^2= 3.8D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 226 -1.878793 -0.000022 1 Cs s 227 1.436682 0.000017 1 Cs s - 225 1.410143 0.000017 1 Cs s 228 -0.972021 -0.000012 1 Cs s - 229 0.672383 0.000008 1 Cs s 230 -0.486557 -0.000006 1 Cs s - 231 0.363519 0.000004 1 Cs s 232 -0.276653 -0.000003 1 Cs s - 233 0.212710 0.000003 1 Cs s 234 -0.163685 -0.000002 1 Cs s - - Vector 425 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= 5.8D-22, 3.4D-21, -2.4D-20, r^2= 1.6D-07 + 226 1.275429 1.312339 1 Cs s 227 -0.975299 -1.003524 1 Cs s + 225 -0.957282 -0.984986 1 Cs s 228 0.659862 0.678958 1 Cs s + 229 -0.456451 -0.469661 1 Cs s 230 0.330302 0.339861 1 Cs s + 8 -0.425330 -0.000000 1 Cs s 231 -0.246777 -0.253919 1 Cs s + 9 0.325243 0.000000 1 Cs s 7 0.319235 0.000000 1 Cs s + + Vector 425 Occ=0.000000D+00 E= 9.114946D+06 + MO Center= 3.4D-20, 2.3D-19, -1.7D-19, r^2= 1.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 1.391359 0.095570 1 Cs s 6 -1.194559 -0.082052 1 Cs s - 8 -0.997091 -0.068488 1 Cs s 9 0.640321 0.043982 1 Cs s - 10 -0.424945 -0.029189 1 Cs s 11 0.297842 0.020458 1 Cs s - 12 -0.218072 -0.014979 1 Cs s 13 0.164036 0.011267 1 Cs s - 5 -0.134170 -0.009216 1 Cs s 14 -0.125279 -0.008605 1 Cs s - - Vector 426 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= -7.1D-27, 7.4D-28, 5.7D-27, r^2= 7.7D-20 + 7 -1.394636 -0.000000 1 Cs s 6 1.197367 0.000000 1 Cs s + 8 0.999440 0.000000 1 Cs s 9 -0.641830 -0.000000 1 Cs s + 10 0.425947 0.000000 1 Cs s 11 -0.298544 0.000000 1 Cs s + 12 0.218586 -0.000000 1 Cs s 13 -0.164423 0.000000 1 Cs s + 5 0.134477 -0.000000 1 Cs s 14 0.125574 -0.000000 1 Cs s + + Vector 426 Occ=0.000000D+00 E= 9.114946D+06 + MO Center= 7.7D-27, 2.6D-27, -1.5D-27, r^2= 7.7D-19 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 225 -1.394638 -0.000007 1 Cs s 224 1.197374 0.000006 1 Cs s - 226 0.999440 0.000005 1 Cs s 227 -0.641830 -0.000003 1 Cs s - 228 0.425947 0.000002 1 Cs s 229 -0.298544 -0.000002 1 Cs s - 230 0.218585 0.000001 1 Cs s 231 -0.164423 -0.000001 1 Cs s - 223 0.134486 0.000001 1 Cs s 232 0.125574 0.000001 1 Cs s - - Vector 427 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= -9.6D-28, 3.2D-28, 9.0D-28, r^2= 1.7D-20 + 225 -0.887808 -1.075549 1 Cs s 224 0.762229 0.923415 1 Cs s + 226 0.636231 0.770772 1 Cs s 227 -0.408581 -0.494982 1 Cs s + 228 0.271152 0.328492 1 Cs s 229 -0.190049 -0.230238 1 Cs s + 230 0.139149 0.168574 1 Cs s 231 -0.104670 -0.126804 1 Cs s + 223 0.085606 0.103709 1 Cs s 232 0.079939 0.096843 1 Cs s + + Vector 427 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 6.4D-21, 4.5D-20, -3.5D-20, r^2= 3.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 224 1.267698 0.000003 1 Cs s 223 -1.192455 -0.000003 1 Cs s - 225 -0.720826 -0.000002 1 Cs s 226 0.432172 0.000001 1 Cs s - 227 -0.271507 -0.000001 1 Cs s 228 0.182206 0.000000 1 Cs s - 222 -0.161174 -0.000000 1 Cs s 229 -0.129072 -0.000000 1 Cs s - 230 0.095088 0.000000 1 Cs s 231 -0.071754 -0.000000 1 Cs s - - Vector 428 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 1.1D-21, 1.1D-21, 1.4D-21, r^2= 3.3D-08 + 6 1.267627 0.000000 1 Cs s 5 -1.192288 -0.000000 1 Cs s + 7 -0.720804 -0.000000 1 Cs s 8 0.432161 0.000000 1 Cs s + 9 -0.271500 -0.000000 1 Cs s 10 0.182201 0.000000 1 Cs s + 4 -0.161304 0.000000 1 Cs s 11 -0.129068 0.000000 1 Cs s + 12 0.095085 -0.000000 1 Cs s 13 -0.071752 0.000000 1 Cs s + + Vector 428 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 2.0D-35, 2.9D-35, -4.8D-35, r^2= 1.9D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -1.267141 -0.037566 1 Cs s 5 1.191931 0.035337 1 Cs s - 7 0.720509 0.021361 1 Cs s 8 -0.431982 -0.012807 1 Cs s - 9 0.271388 0.008046 1 Cs s 10 -0.182126 -0.005399 1 Cs s - 4 0.161103 0.004776 1 Cs s 11 0.129015 0.003825 1 Cs s - 12 -0.095046 -0.002818 1 Cs s 13 0.071722 0.002126 1 Cs s - - Vector 429 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= -3.8D-22, 5.1D-23, -9.6D-23, r^2= 6.8D-09 + 224 0.798041 0.984891 1 Cs s 223 -0.750611 -0.926355 1 Cs s + 225 -0.453786 -0.560033 1 Cs s 226 0.272069 0.335770 1 Cs s + 227 -0.170924 -0.210944 1 Cs s 228 0.114706 0.141563 1 Cs s + 222 -0.101550 -0.125326 1 Cs s 229 -0.081255 -0.100280 1 Cs s + 230 0.059861 0.073877 1 Cs s 231 -0.045172 -0.055748 1 Cs s + + Vector 429 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 1.3D-21, 8.9D-21, -7.0D-21, r^2= 6.8D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 1.308019 -0.057805 1 Cs s 4 -1.171985 0.051793 1 Cs s - 6 -0.694123 0.030675 1 Cs s 7 0.316853 -0.014003 1 Cs s - 8 -0.184460 0.008152 1 Cs s 3 -0.173775 0.007680 1 Cs s - 9 0.116652 -0.005155 1 Cs s 10 -0.078940 0.003489 1 Cs s - 11 0.056208 -0.002484 1 Cs s 2 -0.053537 0.002366 1 Cs s - - Vector 430 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= 8.4D-29, -2.3D-30, -1.0D-28, r^2= 9.8D-23 + 5 1.308948 0.000000 1 Cs s 4 -1.172444 -0.000000 1 Cs s + 6 -0.694732 -0.000000 1 Cs s 7 0.317145 0.000000 1 Cs s + 8 -0.184630 -0.000000 1 Cs s 3 -0.172957 0.000000 1 Cs s + 9 0.116759 0.000000 1 Cs s 10 -0.079012 -0.000000 1 Cs s + 11 0.056259 -0.000000 1 Cs s 2 -0.056201 -0.000000 1 Cs s + + Vector 430 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 2.4D-33, -6.6D-34, 4.0D-33, r^2= 1.5D-32 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 223 -1.309296 -0.000001 1 Cs s 222 1.173129 0.000001 1 Cs s - 224 0.694800 0.000001 1 Cs s 225 -0.317162 -0.000000 1 Cs s - 226 0.184641 0.000000 1 Cs s 221 0.173945 0.000000 1 Cs s - 227 -0.116766 -0.000000 1 Cs s 228 0.079017 0.000000 1 Cs s - 229 -0.056263 -0.000000 1 Cs s 220 0.053589 0.000000 1 Cs s - - Vector 431 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= 1.5D-22, 4.1D-23, -1.2D-22, r^2= 1.0D-09 + 223 -0.824369 -1.016740 1 Cs s 222 0.738399 0.910709 1 Cs s + 224 0.437539 0.539641 1 Cs s 225 -0.199736 -0.246346 1 Cs s + 226 0.116279 0.143413 1 Cs s 221 0.108928 0.134346 1 Cs s + 227 -0.073534 -0.090694 1 Cs s 228 0.049761 0.061373 1 Cs s + 229 -0.035431 -0.043700 1 Cs s 220 0.035395 0.043655 1 Cs s + + Vector 431 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 2.2D-34, 8.9D-34, -1.8D-34, r^2= 2.6D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -1.124497 -0.651749 1 Cs s 3 0.955534 0.553819 1 Cs s - 5 0.621562 0.360252 1 Cs s 6 -0.264439 -0.153266 1 Cs s - 2 0.213511 0.123749 1 Cs s 7 0.115599 0.067000 1 Cs s - 8 -0.067480 -0.039111 1 Cs s 9 0.042940 0.024888 1 Cs s - 10 -0.029180 -0.016913 1 Cs s 1 0.028701 0.016635 1 Cs s - - Vector 432 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -4.1D-30, -2.4D-33, 2.2D-30, r^2= 3.2D-24 + 222 -0.812982 -1.003317 1 Cs s 221 0.683594 0.843635 1 Cs s + 223 0.450713 0.556233 1 Cs s 224 -0.191902 -0.236830 1 Cs s + 220 0.163737 0.202071 1 Cs s 225 0.083899 0.103541 1 Cs s + 226 -0.048974 -0.060440 1 Cs s 227 0.031164 0.038459 1 Cs s + 219 0.024818 0.030628 1 Cs s 228 -0.021177 -0.026135 1 Cs s + + Vector 432 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 2.4D-22, 1.7D-21, -1.3D-21, r^2= 1.3D-09 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 222 1.299719 0.000000 1 Cs s 221 -1.104427 -0.000000 1 Cs s - 223 -0.718416 -0.000000 1 Cs s 224 0.305644 0.000000 1 Cs s - 220 -0.246781 -0.000000 1 Cs s 225 -0.133612 -0.000000 1 Cs s - 226 0.077995 0.000000 1 Cs s 227 -0.049631 -0.000000 1 Cs s - 228 0.033727 0.000000 1 Cs s 219 -0.033174 -0.000000 1 Cs s - - Vector 433 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 8.2D-24, -1.7D-23, 8.7D-23, r^2= 3.4D-10 + 4 -1.291350 -0.000000 1 Cs s 3 1.085827 0.000000 1 Cs s + 5 0.715917 0.000000 1 Cs s 6 -0.304819 -0.000000 1 Cs s + 2 0.260082 0.000000 1 Cs s 7 0.133266 0.000000 1 Cs s + 8 -0.077791 -0.000000 1 Cs s 9 0.049500 0.000000 1 Cs s + 1 0.039421 0.000000 1 Cs s 10 -0.033638 -0.000000 1 Cs s + + Vector 433 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 5.6D-23, 3.9D-22, -3.1D-22, r^2= 3.5D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 -1.418757 0.101862 1 Cs s 2 1.239290 -0.088977 1 Cs s - 4 0.796854 -0.057211 1 Cs s 5 -0.348002 0.024985 1 Cs s - 6 0.140909 -0.010117 1 Cs s 1 0.119355 -0.008569 1 Cs s - 7 -0.061569 0.004420 1 Cs s 8 0.036103 -0.002592 1 Cs s - - Vector 434 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 7.5D-31, 1.0D-32, -9.9D-31, r^2= 1.3D-25 + 3 1.439028 0.000000 1 Cs s 2 -1.239554 0.000000 1 Cs s + 4 -0.814795 -0.000000 1 Cs s 5 0.356529 0.000000 1 Cs s + 6 -0.144339 -0.000000 1 Cs s 1 -0.118246 0.000000 1 Cs s + 7 0.063044 0.000000 1 Cs s 8 -0.036962 -0.000000 1 Cs s + + Vector 434 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= -2.1D-36, -7.5D-36, 9.1D-36, r^2= 1.7D-33 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 221 1.422409 0.000000 1 Cs s 220 -1.242480 -0.000000 1 Cs s - 222 -0.798905 -0.000000 1 Cs s 223 0.348898 0.000000 1 Cs s - 224 -0.141272 -0.000000 1 Cs s 219 -0.119662 -0.000000 1 Cs s - 225 0.061727 0.000000 1 Cs s 226 -0.036196 -0.000000 1 Cs s - - Vector 435 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= 2.3D-24, 6.7D-25, 8.8D-24, r^2= 4.5D-11 + 221 -0.907642 -1.116685 1 Cs s 220 0.781827 0.961894 1 Cs s + 222 0.513918 0.632281 1 Cs s 223 -0.224875 -0.276667 1 Cs s + 224 0.091040 0.112007 1 Cs s 219 0.074582 0.091759 1 Cs s + 225 -0.039764 -0.048923 1 Cs s 226 0.023313 0.028682 1 Cs s + + Vector 435 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 7.5D-24, 5.1D-23, -4.0D-23, r^2= 5.1D-11 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 1.268199 0.537537 1 Cs s 2 -1.233809 -0.522961 1 Cs s - 3 0.641762 0.272016 1 Cs s 4 -0.278237 -0.117933 1 Cs s - 5 0.116098 0.049209 1 Cs s 6 -0.047340 -0.020065 1 Cs s - - Vector 436 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -1.2D-33, -5.0D-38, 2.0D-33, r^2= 7.4D-29 + 1 1.377366 0.000000 1 Cs s 2 -1.340151 -0.000000 1 Cs s + 3 0.692379 0.000000 1 Cs s 4 -0.298209 -0.000000 1 Cs s + 5 0.124146 0.000000 1 Cs s 6 -0.050580 -0.000000 1 Cs s + + Vector 436 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 3.5D-38, 4.0D-38, -4.0D-38, r^2= 3.0D-35 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 219 1.377416 0.000000 1 Cs s 220 -1.340065 -0.000000 1 Cs s - 221 0.697030 0.000000 1 Cs s 222 -0.302199 -0.000000 1 Cs s - 223 0.126097 0.000000 1 Cs s 224 -0.051417 -0.000000 1 Cs s - + 219 -0.871201 -1.066840 1 Cs s 220 0.847662 1.038014 1 Cs s + 221 -0.437938 -0.536282 1 Cs s 222 0.188621 0.230978 1 Cs s + 223 -0.078524 -0.096157 1 Cs s 224 0.031992 0.039177 1 Cs s + alpha - beta orbital overlaps ----------------------------- @@ -4917,58 +4918,47 @@ task sodft alpha 171 172 173 174 175 176 177 178 179 180 - beta 146 147 147 146 84 85 83 144 143 147 + beta 146 147 69 69 84 85 83 69 69 69 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 181 182 183 184 185 186 187 188 189 190 - beta 146 84 85 83 144 143 147 146 84 85 + beta 83 84 85 83 69 69 69 83 84 85 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 191 192 193 194 195 196 197 198 199 200 - beta 83 144 143 143 144 84 85 83 146 147 + beta 83 84 69 76 83 84 85 83 84 69 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 201 202 203 204 205 206 207 208 209 210 - beta 143 129 143 144 145 146 147 131 145 84 + beta 76 143 143 144 145 146 147 132 143 85 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 alpha 211 212 213 214 215 216 217 218 - beta 83 143 144 145 146 147 85 83 + beta 84 143 144 145 146 147 84 147 overlap 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -------------------------- Expectation value of S2: -------------------------- = 0.7686 (Exact = 0.7500) + - - Task times cpu: 273.8s wall: 274.0s - - + Task times cpu: 90.9s wall: 90.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2554 2554 3.72e+04 4.82e+04 267 0 0 7968 -number of processes/call 1.54e+00 1.32e+00 1.27e+00 0.00e+00 0.00e+00 -bytes total: 1.02e+09 1.42e+09 9.72e+07 0.00e+00 0.00e+00 6.37e+04 -bytes remote: 2.46e+08 3.98e+08 6.77e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 36403384 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4977,45 +4967,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 56 + maximum number of blocks 20 60 current total bytes 0 0 - maximum total bytes 2446872 47842264 - maximum total K-bytes 2447 47843 - maximum total M-bytes 3 48 - - + maximum total bytes 2446840 50281272 + maximum total K-bytes 2447 50282 + maximum total M-bytes 3 51 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 273.8s wall: 274.0s + Total times cpu: 91.2s wall: 91.2s diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out index f973434a51..e3389aea0e 100644 --- a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out @@ -1,5 +1,6 @@ - argument 1 = cs-ano-uncontr.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -193,26 +194,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -228,16 +229,17 @@ task dft Job information --------------- - hostname = kohn - program = ../../../bin/LINUX64/nwchem - date = Wed Sep 20 10:29:34 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:33:36 2026 - compiled = Wed_Sep_20_10:10:43_2017 - source = /home/niri/nwchem/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29444 - ga revision = N/A - input = cs-ano-uncontr.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw prefix = cs-ano-uncontr. data base = ./cs-ano-uncontr.db status = startup @@ -249,47 +251,47 @@ task dft Memory information ------------------ - heap = 32767996 doubles = 250.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes - global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071997 doubles = 1000.0 Mbytes + heap = 32767994 doubles = 250.0 Mbytes + stack = 32767999 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Cs 132.905100 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -298,17 +300,14 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Cs 0.00000000 0.00000000 0.00000000 - - library name resolved from: environment - library file name is: - + Basis "ao basis" -> "" (spherical) ----- Cs (Caesium) @@ -316,153 +315,153 @@ task dft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.36692484E+11 1.000000 - + 2 S 2.73384968E+10 1.000000 - + 3 S 5.46769936E+09 1.000000 - + 4 S 1.09353987E+09 1.000000 - + 5 S 2.18707974E+08 1.000000 - + 6 S 4.37415949E+07 1.000000 - + 7 S 7.87368734E+06 1.000000 - + 8 S 1.85215565E+06 1.000000 - + 9 S 5.04542030E+05 1.000000 - + 10 S 1.54191073E+05 1.000000 - + 11 S 5.16388627E+04 1.000000 - + 12 S 1.86600284E+04 1.000000 - + 13 S 7.17733645E+03 1.000000 - + 14 S 2.90288968E+03 1.000000 - + 15 S 1.22409014E+03 1.000000 - + 16 S 5.34883231E+02 1.000000 - + 17 S 2.38946336E+02 1.000000 - + 18 S 1.09978553E+02 1.000000 - + 19 S 5.23596680E+01 1.000000 - + 20 S 2.53350581E+01 1.000000 - + 21 S 1.24425921E+01 1.000000 - + 22 S 6.07225684E+00 1.000000 - + 23 S 2.89759660E+00 1.000000 - + 24 S 1.33489028E+00 1.000000 - + 25 S 5.52116560E-01 1.000000 - + 26 S 2.17629200E-01 1.000000 - + 27 S 8.70516800E-02 1.000000 - + 28 S 3.48206700E-02 1.000000 - + 29 S 1.39282700E-02 1.000000 - + 30 S 5.57131000E-03 1.000000 - + 31 S 2.22852000E-03 1.000000 - + 32 P 3.12748924E+06 1.000000 - + 33 P 4.59367446E+05 1.000000 - + 34 P 9.66368075E+04 1.000000 - + 35 P 2.53251102E+04 1.000000 - + 36 P 7.89800768E+03 1.000000 - + 37 P 2.83659436E+03 1.000000 - + 38 P 1.13593879E+03 1.000000 - + 39 P 4.93723904E+02 1.000000 - + 40 P 2.27953266E+02 1.000000 - + 41 P 1.09896427E+02 1.000000 - + 42 P 5.44932110E+01 1.000000 - + 43 P 2.68611892E+01 1.000000 - + 44 P 1.35790489E+01 1.000000 - + 45 P 6.89780504E+00 1.000000 - + 46 P 3.35956284E+00 1.000000 - + 47 P 1.60472212E+00 1.000000 - + 48 P 6.47382360E-01 1.000000 - + 49 P 2.58952940E-01 1.000000 - + 50 P 1.03581180E-01 1.000000 - + 51 P 4.14324700E-02 1.000000 - + 52 P 1.65729900E-02 1.000000 - + 53 P 6.62919000E-03 1.000000 - + 54 D 2.90288968E+03 1.000000 - + 55 D 1.22409014E+03 1.000000 - + 56 D 5.34883231E+02 1.000000 - + 57 D 2.38946336E+02 1.000000 - + 58 D 1.09978553E+02 1.000000 - + 59 D 5.23596680E+01 1.000000 - + 60 D 2.53350581E+01 1.000000 - + 61 D 1.24425921E+01 1.000000 - + 62 D 6.07225684E+00 1.000000 - + 63 D 2.89759660E+00 1.000000 - + 64 D 1.33489028E+00 1.000000 - + 65 D 5.52116560E-01 1.000000 - + 66 D 1.93240800E-01 1.000000 - + 67 D 6.76342800E-02 1.000000 - + 68 D 2.70537100E-02 1.000000 - + 69 F 1.33217200E+00 1.000000 - + 70 F 5.32869000E-01 1.000000 - + 71 F 2.13147000E-01 1.000000 - + 72 F 8.52590000E-02 1.000000 - + 73 G 1.66520000E+00 1.000000 - + 74 G 2.66400000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -473,11 +472,11 @@ task dft xc_inp: hfexch multiplicative factor not found. - + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -487,20 +486,21 @@ task dft Cs user specified 74 218 31s22p15d4f2g - + Using Relativistic ZORA Model Potential Approach C. van Wullen, J. Chem. Phys. 109, 392 (1998) C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - + Reading Model Potential File: - /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c - + /data/edo/nwchem/nwchem_libstdcpp-error/src/basis/libraries/rel-modelpotentials + /modbas.4c + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. itol2e modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -512,18 +512,18 @@ task dft Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 218 number of shells: 74 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -536,9 +536,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 @@ -547,326 +547,328 @@ task dft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - Performing ZORA calculations - ---------------------------- - - + dft: using ZORA + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./cs-ano-uncontr.zora_sf dft_zora_read: failed to open./cs-ano-uncontr.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F + Local filesystem for scratch_dir Grid_pts file = ./cs-ano-uncontr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 766119 + Max. records in memory = 24 Max. recs in file = 3148778 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cs-ano-uncontr.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7553.93062061 - + Non-variational initial energy ------------------------------ Total energy = -7553.894963 1-e energy = -10356.411595 2-e energy = 2802.516633 - HOMO = -0.053377 - LUMO = 0.004561 - - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 + HOMO = -0.053386 + LUMO = 0.004555 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462076 + Heap Space remaining (MW): 32.46 32462074 Stack Space remaining (MW): 32.67 32671068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994556604 -7.85D+03 5.15D-03 2.84D+06 13.7 + d= 0,ls=0.0,diis 1 -7845.2994547631 -7.85D+03 5.15D-03 2.84D+06 6.5 4.97D-03 2.84D+06 - d= 0,ls=0.0,diis 2 -7908.4819983242 -6.32D+01 1.18D-03 2.07D+01 16.5 + d= 0,ls=0.0,diis 2 -7908.4820150873 -6.32D+01 1.18D-03 2.07D+01 7.3 9.97D-04 2.07D+01 - d= 0,ls=0.0,diis 3 -7908.6139895952 -1.32D-01 9.06D-04 1.09D+00 19.3 + d= 0,ls=0.0,diis 3 -7908.6140071396 -1.32D-01 9.06D-04 1.09D+00 8.1 7.95D-04 1.09D+00 - d= 0,ls=0.0,diis 4 -7908.6411683107 -2.72D-02 2.75D-04 3.86D-02 22.1 + d= 0,ls=0.0,diis 4 -7908.6411861051 -2.72D-02 2.75D-04 3.86D-02 8.8 1.82D-04 3.84D-02 - d= 0,ls=0.0,diis 5 -7908.6431114098 -1.94D-03 1.37D-04 2.30D-04 26.5 + d= 0,ls=0.0,diis 5 -7908.6431292428 -1.94D-03 1.37D-04 2.30D-04 10.2 2.79D-05 2.27D-04 Resetting Diis - d= 0,ls=0.0,diis 6 -7908.6431509141 -3.95D-05 1.07D-04 3.09D-06 30.9 + d= 0,ls=0.0,diis 6 -7908.6431687604 -3.95D-05 1.07D-04 3.09D-06 11.6 3.90D-06 2.99D-07 - d= 0,ls=0.0,diis 7 -7908.6431604529 -9.54D-06 4.54D-05 6.33D-07 35.5 + d= 0,ls=0.0,diis 7 -7908.6431783052 -9.54D-06 4.54D-05 6.33D-07 12.9 1.30D-06 2.16D-08 - d= 0,ls=0.0,diis 8 -7908.6431624489 -2.00D-06 5.00D-05 1.98D-07 40.2 - 1.19D-06 4.81D-09 - d= 0,ls=0.0,diis 9 -7908.6431633316 -8.83D-07 7.37D-06 1.26D-08 44.8 - 2.20D-07 9.76D-09 - d= 0,ls=0.0,diis 10 -7908.6431633481 -1.64D-08 3.55D-07 3.88D-11 49.4 - 9.44D-09 2.98D-11 - d= 0,ls=0.0,diis 11 -7908.6431633481 -2.36D-11 7.36D-08 1.32D-12 54.0 - 5.87D-09 6.94D-13 + d= 0,ls=0.0,diis 8 -7908.6431803019 -2.00D-06 5.00D-05 1.99D-07 14.3 + 1.19D-06 4.84D-09 + d= 0,ls=0.0,diis 9 -7908.6431811851 -8.83D-07 7.40D-06 1.27D-08 15.6 + 2.22D-07 9.82D-09 + d= 0,ls=0.0,diis 10 -7908.6431812018 -1.66D-08 3.61D-07 4.55D-11 17.0 + 1.41D-08 3.93D-11 + d= 0,ls=0.0,diis 11 -7908.6431812018 -1.27D-11 4.71D-08 1.21D-11 18.3 + 9.07D-09 8.17D-12 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7908.643163348079 - One electron energy = -10765.954208901816 - Coulomb energy = 3048.400538936150 - Exchange-Corr. energy = -191.089493382413 + Total DFT energy = -7908.643181201789 + One electron energy = -10765.954224965684 + Coulomb energy = 3048.400537315008 + Exchange-Corr. energy = -191.089493551114 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.463975647878 + Scaling correction = 129.463977898915 Numeric. integr. density = 0.000000000000 - Total iterative time = 43.4s - + Total iterative time = 12.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.328427D+03 - MO Center= 7.4D-17, -9.1D-17, 5.1D-17, r^2= 2.4D-04 + MO Center= 2.2D-14, -2.1D-14, -2.3D-15, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122358D+02 - MO Center= -3.4D-12, 4.5D-12, -2.5D-12, r^2= 4.1D-03 + MO Center= 7.9D-13, 2.0D-11, 9.0D-11, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589640 1 Cs s 18 0.415860 1 Cs s 16 -0.215907 1 Cs s 20 0.166806 1 Cs s 15 -0.146752 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 4.7D-13, -2.8D-13, -8.2D-13, r^2= 3.3D-03 + MO Center= -1.5D-11, -6.1D-11, -2.8D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.316350 1 Cs pz 64 0.241603 1 Cs pz - 58 0.217173 1 Cs pz 59 -0.179131 1 Cs px - 62 -0.136806 1 Cs px 56 -0.122973 1 Cs px - 60 0.106899 1 Cs py 55 0.099513 1 Cs pz - 63 0.081641 1 Cs py 57 0.073386 1 Cs py - + 60 0.276918 1 Cs py 61 0.235811 1 Cs pz + 63 0.211488 1 Cs py 57 0.190104 1 Cs py + 64 0.180094 1 Cs pz 58 0.161884 1 Cs pz + 59 0.106312 1 Cs px 54 0.087109 1 Cs py + 62 0.081192 1 Cs px 55 0.074178 1 Cs pz + Vector 4 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 2.7D-12, 5.0D-13, 1.4D-12, r^2= 3.3D-03 + MO Center= 3.9D-11, 2.0D-11, -3.2D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.333895 1 Cs px 62 0.255003 1 Cs px - 56 0.229218 1 Cs px 61 0.168106 1 Cs pz - 64 0.128386 1 Cs pz 58 0.115404 1 Cs pz - 53 0.105032 1 Cs px 65 0.070488 1 Cs px - 60 0.062028 1 Cs py 55 0.052880 1 Cs pz - + 59 0.270397 1 Cs px 61 -0.244198 1 Cs pz + 62 0.206509 1 Cs px 56 0.185627 1 Cs px + 64 -0.186499 1 Cs pz 58 -0.167641 1 Cs pz + 60 0.104140 1 Cs py 53 0.085058 1 Cs px + 63 0.079534 1 Cs py 55 -0.076816 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 6.0D-14, -4.8D-12, 1.6D-12, r^2= 3.3D-03 + MO Center= -1.3D-11, 1.9D-11, -8.1D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.358215 1 Cs py 63 0.273576 1 Cs py - 57 0.245913 1 Cs py 61 -0.123514 1 Cs pz - 54 0.112682 1 Cs py 64 -0.094331 1 Cs pz - 58 -0.084792 1 Cs pz 66 0.075622 1 Cs py - 51 0.039421 1 Cs py 55 -0.038853 1 Cs pz - + 59 0.243260 1 Cs px 60 -0.236778 1 Cs py + 62 0.185783 1 Cs px 63 -0.180833 1 Cs py + 61 0.168384 1 Cs pz 56 0.166998 1 Cs px + 57 -0.162548 1 Cs py 64 0.128598 1 Cs pz + 58 0.115595 1 Cs pz 53 0.076521 1 Cs px + Vector 6 Occ=1.000000D+00 E=-4.576636D+01 - MO Center= -4.8D-11, -2.3D-11, 2.0D-11, r^2= 2.8D-02 + MO Center= -1.7D-09, -8.6D-10, 2.0D-09, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881693 1 Cs s 19 -0.614463 1 Cs s 22 0.396804 1 Cs s 18 -0.295474 1 Cs s 16 0.106038 1 Cs s 15 0.068539 1 Cs s 17 0.043425 1 Cs s 14 0.032624 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= -2.9D-12, 9.2D-12, -2.3D-13, r^2= 2.8D-02 + MO Center= 1.4D-09, 7.3D-10, -1.6D-09, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.544324 1 Cs py 66 0.283243 1 Cs py - 72 0.255643 1 Cs py 60 -0.206714 1 Cs py - 68 -0.136391 1 Cs px 57 -0.132782 1 Cs py - 63 -0.106218 1 Cs py 65 -0.070972 1 Cs px - 71 -0.064056 1 Cs px 54 -0.057776 1 Cs py - + 70 0.402908 1 Cs pz 68 -0.351278 1 Cs px + 67 0.209657 1 Cs pz 73 0.189227 1 Cs pz + 65 -0.182790 1 Cs px 69 -0.177392 1 Cs py + 71 -0.164978 1 Cs px 61 -0.153009 1 Cs pz + 59 0.133402 1 Cs px 58 -0.098285 1 Cs pz + Vector 8 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 7.6D-12, 1.1D-12, 1.2D-11, r^2= 2.8D-02 + MO Center= 7.9D-11, -2.0D-10, -6.9D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.458456 1 Cs pz 68 0.324573 1 Cs px - 67 0.238561 1 Cs pz 73 0.215314 1 Cs pz - 61 -0.174104 1 Cs pz 65 0.168894 1 Cs px - 71 0.152436 1 Cs px 59 -0.123260 1 Cs px - 58 -0.111835 1 Cs pz 64 -0.089462 1 Cs pz - + 68 0.428567 1 Cs px 70 0.261086 1 Cs pz + 69 -0.255663 1 Cs py 65 0.223008 1 Cs px + 71 0.201277 1 Cs px 59 -0.162754 1 Cs px + 67 0.135858 1 Cs pz 66 -0.133036 1 Cs py + 73 0.122619 1 Cs pz 72 -0.120073 1 Cs py + Vector 9 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 4.3D-11, 1.4D-11, -3.2D-11, r^2= 2.8D-02 + MO Center= 2.4D-11, -8.7D-12, -1.9D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.439601 1 Cs px 70 -0.323588 1 Cs pz - 65 0.228750 1 Cs px 71 0.206459 1 Cs px - 67 -0.168382 1 Cs pz 59 -0.166944 1 Cs px - 73 -0.151974 1 Cs pz 69 0.138711 1 Cs py - 61 0.122887 1 Cs pz 56 -0.107236 1 Cs px - + 69 0.469433 1 Cs py 70 0.294446 1 Cs pz + 66 0.244273 1 Cs py 72 0.220470 1 Cs py + 60 -0.178273 1 Cs py 67 0.153217 1 Cs pz + 73 0.138287 1 Cs pz 57 -0.114513 1 Cs py + 61 -0.111819 1 Cs pz 68 0.100664 1 Cs px + Vector 10 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -1.5D-13, 1.4D-13, 7.4D-15, r^2= 2.5D-02 + MO Center= -3.3D-11, -5.5D-11, 3.0D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.271856 1 Cs d -2 133 0.250506 1 Cs d -2 - 131 0.200360 1 Cs d 1 136 0.184625 1 Cs d 1 - 132 0.168705 1 Cs d 2 123 0.164200 1 Cs d -2 - 137 0.155456 1 Cs d 2 126 0.121017 1 Cs d 1 - 127 0.101897 1 Cs d 2 138 0.092058 1 Cs d -2 - + 131 -0.237661 1 Cs d 1 129 0.221096 1 Cs d -1 + 136 -0.218997 1 Cs d 1 134 0.203732 1 Cs d -1 + 128 -0.148412 1 Cs d -2 126 -0.143546 1 Cs d 1 + 133 -0.136757 1 Cs d -2 124 0.133541 1 Cs d -1 + 132 0.133393 1 Cs d 2 137 0.122917 1 Cs d 2 + Vector 11 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 9.9D-13, -3.7D-13, 4.5D-13, r^2= 2.5D-02 + MO Center= -2.1D-11, -8.2D-12, -2.4D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.221084 1 Cs d -2 129 0.213088 1 Cs d -1 - 133 0.203721 1 Cs d -2 134 0.196353 1 Cs d -1 - 131 -0.158575 1 Cs d 1 136 -0.146122 1 Cs d 1 - 130 0.141204 1 Cs d 0 123 0.133534 1 Cs d -2 - 135 0.130115 1 Cs d 0 124 0.128704 1 Cs d -1 - + 129 0.270530 1 Cs d -1 134 0.249284 1 Cs d -1 + 130 -0.198941 1 Cs d 0 135 -0.183317 1 Cs d 0 + 124 0.163399 1 Cs d -1 128 0.122851 1 Cs d -2 + 125 -0.120159 1 Cs d 0 133 0.113203 1 Cs d -2 + 131 0.112275 1 Cs d 1 136 0.103458 1 Cs d 1 + Vector 12 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 1.7D-13, -1.1D-12, -7.0D-13, r^2= 2.5D-02 + MO Center= -7.9D-11, 2.9D-10, -4.7D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.347544 1 Cs d 0 135 0.320250 1 Cs d 0 - 125 0.209915 1 Cs d 0 129 -0.141960 1 Cs d -1 - 134 -0.130812 1 Cs d -1 140 0.117688 1 Cs d 0 - 124 -0.085743 1 Cs d -1 120 0.083328 1 Cs d 0 - 131 0.049316 1 Cs d 1 139 -0.048072 1 Cs d -1 - + 130 0.261642 1 Cs d 0 135 0.241094 1 Cs d 0 + 128 0.185274 1 Cs d -2 133 0.170724 1 Cs d -2 + 125 0.158031 1 Cs d 0 132 0.148259 1 Cs d 2 + 137 0.136616 1 Cs d 2 123 0.111905 1 Cs d -2 + 129 0.108383 1 Cs d -1 134 0.099871 1 Cs d -1 + Vector 13 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -3.0D-13, -2.4D-13, 5.4D-13, r^2= 2.5D-02 + MO Center= -3.1D-11, -1.7D-12, 8.4D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.276405 1 Cs d -1 134 0.254698 1 Cs d -1 - 124 0.166948 1 Cs d -1 132 0.150767 1 Cs d 2 - 128 -0.146074 1 Cs d -2 131 0.146652 1 Cs d 1 - 137 0.138926 1 Cs d 2 133 -0.134603 1 Cs d -2 - 136 0.135135 1 Cs d 1 139 0.093598 1 Cs d -1 - + 128 0.221876 1 Cs d -2 133 0.204451 1 Cs d -2 + 132 0.188550 1 Cs d 2 137 0.173743 1 Cs d 2 + 130 -0.163799 1 Cs d 0 131 -0.150527 1 Cs d 1 + 135 -0.150935 1 Cs d 0 136 -0.138705 1 Cs d 1 + 123 0.134012 1 Cs d -2 127 0.113883 1 Cs d 2 + Vector 14 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 4.6D-13, 8.4D-13, 4.3D-13, r^2= 2.5D-02 + MO Center= -2.5D-11, -1.4D-12, -3.3D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.295228 1 Cs d 2 137 0.272042 1 Cs d 2 - 131 -0.237942 1 Cs d 1 136 -0.219256 1 Cs d 1 - 127 0.178316 1 Cs d 2 126 -0.143716 1 Cs d 1 - 142 0.099972 1 Cs d 2 141 -0.080574 1 Cs d 1 - 122 0.070785 1 Cs d 2 121 -0.057050 1 Cs d 1 - - Vector 15 Occ=1.000000D+00 E=-9.328875D+00 - MO Center= -1.3D-13, -6.5D-13, -8.7D-13, r^2= 1.5D-01 + 132 0.255218 1 Cs d 2 137 0.235175 1 Cs d 2 + 131 0.211575 1 Cs d 1 136 0.194959 1 Cs d 1 + 128 -0.158657 1 Cs d -2 127 0.154151 1 Cs d 2 + 133 -0.146197 1 Cs d -2 126 0.127790 1 Cs d 1 + 130 -0.101598 1 Cs d 0 123 -0.095828 1 Cs d -2 + + Vector 15 Occ=1.000000D+00 E=-9.328876D+00 + MO Center= 6.7D-10, -1.5D-09, -9.6D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.962172 1 Cs s 21 0.877837 1 Cs s 24 -0.579471 1 Cs s 22 0.489678 1 Cs s 19 -0.335486 1 Cs s 18 -0.152333 1 Cs s 16 0.049509 1 Cs s 15 0.031891 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 2.4D-13, -2.5D-13, 7.1D-14, r^2= 1.7D-01 + MO Center= 5.7D-10, -9.6D-10, -1.2D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.493663 1 Cs px 77 0.411007 1 Cs px - 68 -0.339931 1 Cs px 75 0.270901 1 Cs py - 76 -0.228652 1 Cs pz 78 0.225543 1 Cs py - 79 -0.190367 1 Cs pz 69 -0.186540 1 Cs py - 70 0.157447 1 Cs pz 65 -0.153535 1 Cs px - + 76 0.540289 1 Cs pz 79 0.449826 1 Cs pz + 70 -0.372037 1 Cs pz 75 -0.235970 1 Cs py + 78 -0.196461 1 Cs py 67 -0.168036 1 Cs pz + 69 0.162487 1 Cs py 74 0.147575 1 Cs px + 77 0.122866 1 Cs px 68 -0.101619 1 Cs px + Vector 17 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= -2.1D-13, 1.1D-12, 1.1D-12, r^2= 1.7D-01 + MO Center= -3.1D-10, -1.1D-09, -3.4D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.460053 1 Cs py 76 0.390652 1 Cs pz - 78 0.383025 1 Cs py 79 0.325243 1 Cs pz - 69 -0.316788 1 Cs py 70 -0.268998 1 Cs pz - 66 -0.143082 1 Cs py 67 -0.121497 1 Cs pz - 60 0.075881 1 Cs py 74 -0.071518 1 Cs px - + 74 0.577983 1 Cs px 77 0.481208 1 Cs px + 68 -0.397993 1 Cs px 65 -0.179759 1 Cs px + 76 -0.180573 1 Cs pz 79 -0.150339 1 Cs pz + 70 0.124341 1 Cs pz 59 0.095332 1 Cs px + 80 0.062583 1 Cs px 56 0.059861 1 Cs px + Vector 18 Occ=1.000000D+00 E=-6.898188D+00 - MO Center= 3.2D-13, -3.7D-13, 1.8D-13, r^2= 1.7D-01 + MO Center= 7.9D-10, 3.8D-10, 2.9D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.405564 1 Cs pz 74 0.347209 1 Cs px - 79 0.337659 1 Cs pz 75 -0.290406 1 Cs py - 77 0.289075 1 Cs px 70 -0.279267 1 Cs pz - 78 -0.241782 1 Cs py 68 -0.239085 1 Cs px - 69 0.199971 1 Cs py 67 -0.126135 1 Cs pz - + 75 0.557664 1 Cs py 78 0.464292 1 Cs py + 69 -0.384001 1 Cs py 76 0.211787 1 Cs pz + 79 0.176326 1 Cs pz 66 -0.173440 1 Cs py + 70 -0.145834 1 Cs pz 74 0.116320 1 Cs px + 77 0.096844 1 Cs px 60 0.091981 1 Cs py + Vector 19 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -2.3D-13, 1.5D-13, -4.6D-13, r^2= 2.3D-01 + MO Center= 5.6D-11, -6.3D-10, -4.6D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.337316 1 Cs d 0 150 0.260915 1 Cs d 0 - 146 -0.252721 1 Cs d 1 143 -0.221287 1 Cs d -2 - 151 -0.195480 1 Cs d 1 148 -0.171166 1 Cs d -2 - 140 0.143308 1 Cs d 0 130 -0.114262 1 Cs d 0 - 141 -0.107368 1 Cs d 1 144 0.095894 1 Cs d -1 - + 144 0.410130 1 Cs d -1 149 0.317237 1 Cs d -1 + 139 0.174243 1 Cs d -1 143 0.162436 1 Cs d -2 + 147 -0.145788 1 Cs d 2 129 -0.138927 1 Cs d -1 + 145 -0.136371 1 Cs d 0 148 0.125645 1 Cs d -2 + 152 -0.112768 1 Cs d 2 150 -0.105484 1 Cs d 0 + Vector 20 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.2D-13, 4.5D-13, 1.2D-13, r^2= 2.3D-01 + MO Center= -7.2D-10, -1.6D-09, 3.3D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.345454 1 Cs d 2 152 0.267210 1 Cs d 2 - 143 -0.244322 1 Cs d -2 146 0.225255 1 Cs d 1 - 148 -0.188984 1 Cs d -2 151 0.174235 1 Cs d 1 - 142 0.146766 1 Cs d 2 132 -0.117019 1 Cs d 2 - 145 0.113473 1 Cs d 0 138 -0.103800 1 Cs d -2 - + 146 0.268928 1 Cs d 1 143 0.262426 1 Cs d -2 + 144 -0.248575 1 Cs d -1 151 0.208017 1 Cs d 1 + 148 0.202988 1 Cs d -2 147 -0.201510 1 Cs d 2 + 149 -0.192274 1 Cs d -1 152 -0.155869 1 Cs d 2 + 141 0.114254 1 Cs d 1 138 0.111492 1 Cs d -2 + Vector 21 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.7D-13, 5.0D-13, -8.0D-13, r^2= 2.3D-01 + MO Center= -8.2D-11, -4.2D-10, 1.4D-09, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.303672 1 Cs d 0 146 0.290271 1 Cs d 1 - 150 0.234891 1 Cs d 0 151 0.224525 1 Cs d 1 - 147 -0.179081 1 Cs d 2 143 0.169024 1 Cs d -2 - 152 -0.138520 1 Cs d 2 148 0.130741 1 Cs d -2 - 140 0.129014 1 Cs d 0 141 0.123321 1 Cs d 1 - + 145 0.433284 1 Cs d 0 150 0.335146 1 Cs d 0 + 147 -0.219669 1 Cs d 2 140 0.184080 1 Cs d 0 + 152 -0.169915 1 Cs d 2 130 -0.146770 1 Cs d 0 + 135 -0.094368 1 Cs d 0 142 -0.093326 1 Cs d 2 + 125 -0.090666 1 Cs d 0 144 0.082881 1 Cs d -1 + Vector 22 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= -4.5D-13, 5.4D-13, 3.0D-14, r^2= 2.3D-01 + MO Center= -3.2D-10, 1.2D-09, 1.1D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.317068 1 Cs d -2 147 0.287917 1 Cs d 2 - 148 0.245253 1 Cs d -2 152 0.222705 1 Cs d 2 - 146 -0.184457 1 Cs d 1 145 0.158937 1 Cs d 0 - 151 -0.142678 1 Cs d 1 138 0.134706 1 Cs d -2 - 150 0.122938 1 Cs d 0 142 0.122321 1 Cs d 2 - + 147 0.353781 1 Cs d 2 152 0.273651 1 Cs d 2 + 146 0.264909 1 Cs d 1 151 0.204908 1 Cs d 1 + 145 0.180388 1 Cs d 0 142 0.150303 1 Cs d 2 + 150 0.139531 1 Cs d 0 132 -0.119840 1 Cs d 2 + 141 0.112546 1 Cs d 1 143 0.096513 1 Cs d -2 + Vector 23 Occ=1.000000D+00 E=-3.253229D+00 - MO Center= 9.2D-14, -4.4D-13, -4.9D-14, r^2= 2.3D-01 + MO Center= -1.1D-10, 9.3D-11, -7.0D-11, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.474213 1 Cs d -1 149 0.366805 1 Cs d -1 - 139 0.201469 1 Cs d -1 129 -0.160634 1 Cs d -1 - 146 0.106356 1 Cs d 1 134 -0.103283 1 Cs d -1 - 124 -0.099231 1 Cs d -1 154 0.084055 1 Cs d -1 - 151 0.082267 1 Cs d 1 143 0.080235 1 Cs d -2 - + 143 0.372211 1 Cs d -2 146 -0.302809 1 Cs d 1 + 148 0.287907 1 Cs d -2 151 -0.234224 1 Cs d 1 + 138 0.158133 1 Cs d -2 141 -0.128648 1 Cs d 1 + 128 -0.126082 1 Cs d -2 131 0.102573 1 Cs d 1 + 147 0.094468 1 Cs d 2 133 -0.081067 1 Cs d -2 + Vector 24 Occ=1.000000D+00 E=-1.310964D+00 - MO Center= 1.0D-11, -2.2D-11, 3.5D-12, r^2= 9.9D-01 + MO Center= 3.4D-08, -3.3D-08, -2.7D-08, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.772258 1 Cs s 24 -0.672880 1 Cs s @@ -874,955 +876,957 @@ task dft 21 0.394879 1 Cs s 22 0.221290 1 Cs s 19 -0.130539 1 Cs s 18 -0.058906 1 Cs s 28 0.028357 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 2.7D-11, -4.4D-11, 7.3D-12, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 4.7D-08, -7.2D-08, -8.2D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.468674 1 Cs pz 83 0.461449 1 Cs px - 82 0.260011 1 Cs pz 80 0.256003 1 Cs px - 76 -0.204961 1 Cs pz 79 -0.205306 1 Cs pz - 74 -0.201801 1 Cs px 77 -0.202142 1 Cs px - 88 0.128695 1 Cs pz 86 0.126711 1 Cs px - - Vector 26 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 3.0D-11, -8.6D-11, 2.5D-12, r^2= 1.4D+00 + 83 0.587250 1 Cs px 80 0.325795 1 Cs px + 85 -0.302993 1 Cs pz 74 -0.256816 1 Cs px + 77 -0.257249 1 Cs px 82 -0.168095 1 Cs pz + 86 0.161255 1 Cs px 68 0.137576 1 Cs px + 76 0.132505 1 Cs pz 79 0.132728 1 Cs pz + + Vector 26 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 7.8D-08, -3.9D-08, -3.8D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.647290 1 Cs py 81 0.359104 1 Cs py - 75 -0.283073 1 Cs py 78 -0.283550 1 Cs py - 87 0.177741 1 Cs py 69 0.151642 1 Cs py - 83 -0.130092 1 Cs px 80 -0.072172 1 Cs px - 66 0.065413 1 Cs py 74 0.056892 1 Cs px - - Vector 27 Occ=1.000000D+00 E=-6.809732D-01 - MO Center= 3.0D-11, -4.5D-11, -8.9D-12, r^2= 1.4D+00 + 84 0.589562 1 Cs py 81 0.327078 1 Cs py + 75 -0.257828 1 Cs py 78 -0.258263 1 Cs py + 85 0.256555 1 Cs pz 87 0.161890 1 Cs py + 83 0.154042 1 Cs px 82 0.142332 1 Cs pz + 69 0.138118 1 Cs py 76 -0.112196 1 Cs pz + + Vector 27 Occ=1.000000D+00 E=-6.809733D-01 + MO Center= 4.5D-08, -4.3D-08, -4.9D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.465030 1 Cs pz 83 0.455273 1 Cs px - 82 -0.257990 1 Cs pz 80 0.252577 1 Cs px - 76 0.203367 1 Cs pz 79 0.203710 1 Cs pz - 74 -0.199100 1 Cs px 77 -0.199436 1 Cs px - 88 -0.127694 1 Cs pz 86 0.125015 1 Cs px - + 85 0.528685 1 Cs pz 84 -0.298468 1 Cs py + 82 0.293304 1 Cs pz 83 0.261805 1 Cs px + 76 -0.231205 1 Cs pz 79 -0.231595 1 Cs pz + 81 -0.165584 1 Cs py 80 0.145245 1 Cs px + 88 0.145173 1 Cs pz 75 0.130526 1 Cs py + Vector 28 Occ=1.000000D+00 E=-1.284958D-01 - MO Center= -2.5D-09, 5.4D-09, -4.0D-10, r^2= 1.2D+01 + MO Center= -4.8D-06, 5.3D-06, 4.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.685562 1 Cs s 29 0.586519 1 Cs s + 28 0.685558 1 Cs s 29 0.586520 1 Cs s 26 -0.354252 1 Cs s 25 -0.201290 1 Cs s - 24 0.174345 1 Cs s 27 -0.174263 1 Cs s + 24 0.174345 1 Cs s 27 -0.174262 1 Cs s 23 0.152676 1 Cs s 21 -0.092031 1 Cs s - 22 -0.054195 1 Cs s 30 -0.032722 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 4.163577D-03 - MO Center= -1.7D-08, -1.4D-08, 4.5D-08, r^2= 1.7D+02 + 22 -0.054195 1 Cs s 30 -0.032721 1 Cs s + + Vector 29 Occ=0.000000D+00 E= 4.163560D-03 + MO Center= 1.1D-04, -1.2D-04, 5.2D-05, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.942164 1 Cs s 30 -1.538447 1 Cs s - 29 0.444338 1 Cs s 28 -0.287493 1 Cs s + 31 1.942165 1 Cs s 30 -1.538449 1 Cs s + 29 0.444339 1 Cs s 28 -0.287493 1 Cs s 27 0.102367 1 Cs s 25 0.034740 1 Cs s 24 -0.025468 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= 2.9D-08, -7.8D-09, -4.0D-08, r^2= 4.7D+01 + + Vector 30 Occ=0.000000D+00 E= 6.657821D-03 + MO Center= -1.5D-05, 4.7D-06, 2.2D-05, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.738470 1 Cs pz 95 -0.527769 1 Cs px - 91 0.169246 1 Cs pz 96 0.132754 1 Cs py - 89 -0.120957 1 Cs px 88 -0.073291 1 Cs pz - 85 -0.054772 1 Cs pz 86 0.052380 1 Cs px - 83 0.039145 1 Cs px 82 -0.036539 1 Cs pz - - Vector 31 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= 2.1D-09, 2.5D-09, 7.6D-10, r^2= 4.7D+01 + 97 0.736393 1 Cs pz 95 -0.519577 1 Cs px + 96 0.171058 1 Cs py 91 0.168770 1 Cs pz + 89 -0.119079 1 Cs px 88 -0.073085 1 Cs pz + 85 -0.054619 1 Cs pz 86 0.051567 1 Cs px + 90 0.039204 1 Cs py 83 0.038537 1 Cs px + + Vector 31 Occ=0.000000D+00 E= 6.657822D-03 + MO Center= -6.4D-05, 6.5D-05, -6.1D-05, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.787478 1 Cs py 95 0.438121 1 Cs px - 90 0.180478 1 Cs py 97 0.171552 1 Cs pz - 89 0.100411 1 Cs px 87 -0.078155 1 Cs py - 84 -0.058407 1 Cs py 86 -0.043482 1 Cs px - 91 0.039317 1 Cs pz 81 -0.038964 1 Cs py - - Vector 32 Occ=0.000000D+00 E= 6.657942D-03 - MO Center= -6.1D-09, 4.0D-09, -5.3D-09, r^2= 4.7D+01 + 96 -0.547634 1 Cs py 95 0.535367 1 Cs px + 97 0.504950 1 Cs pz 90 -0.125510 1 Cs py + 89 0.122698 1 Cs px 91 0.115727 1 Cs pz + 87 0.054352 1 Cs py 86 -0.053134 1 Cs px + 88 -0.050115 1 Cs pz 84 0.040618 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 6.657823D-03 + MO Center= 6.2D-06, 6.6D-06, 1.7D-06, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.609107 1 Cs px 97 0.516462 1 Cs pz - 96 -0.451394 1 Cs py 89 0.139598 1 Cs px - 91 0.118365 1 Cs pz 90 -0.103453 1 Cs py - 86 -0.060452 1 Cs px 88 -0.051258 1 Cs pz - 83 -0.045178 1 Cs px 87 0.044800 1 Cs py - - Vector 33 Occ=0.000000D+00 E= 2.385749D-02 - MO Center= -4.5D-09, 1.1D-08, -1.0D-08, r^2= 1.1D+02 + 96 0.715774 1 Cs py 95 0.533777 1 Cs px + 97 0.210349 1 Cs pz 90 0.164045 1 Cs py + 89 0.122334 1 Cs px 87 -0.071039 1 Cs py + 84 -0.053090 1 Cs py 86 -0.052976 1 Cs px + 91 0.048209 1 Cs pz 83 -0.039591 1 Cs px + + Vector 33 Occ=0.000000D+00 E= 2.385740D-02 + MO Center= -3.5D-05, 3.5D-05, -1.9D-05, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 4.394835 1 Cs s 29 -3.130144 1 Cs s - 31 -1.859771 1 Cs s 28 0.757082 1 Cs s - 27 -0.288629 1 Cs s 26 0.251803 1 Cs s - 23 -0.064670 1 Cs s 24 -0.027645 1 Cs s + 30 4.394835 1 Cs s 29 -3.130146 1 Cs s + 31 -1.859770 1 Cs s 28 0.757083 1 Cs s + 27 -0.288629 1 Cs s 26 0.251804 1 Cs s + 23 -0.064671 1 Cs s 24 -0.027645 1 Cs s 22 0.025850 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= 3.6D-09, -3.7D-09, 1.0D-08, r^2= 5.5D+01 + + Vector 34 Occ=0.000000D+00 E= 3.425782D-02 + MO Center= 2.2D-06, -2.0D-06, 7.5D-07, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.816754 1 Cs pz 97 -1.388544 1 Cs pz - 93 -0.497737 1 Cs py 92 0.471370 1 Cs px - 96 0.380421 1 Cs py 95 -0.360268 1 Cs px - 91 -0.343323 1 Cs pz 85 -0.167465 1 Cs pz - 88 0.095136 1 Cs pz 90 0.094060 1 Cs py - - Vector 35 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= -1.6D-09, -1.9D-09, -1.2D-10, r^2= 5.5D+01 + 92 1.296693 1 Cs px 93 -1.128452 1 Cs py + 95 -0.991063 1 Cs px 94 0.903166 1 Cs pz + 96 0.862477 1 Cs py 97 -0.690290 1 Cs pz + 89 -0.245044 1 Cs px 90 0.213250 1 Cs py + 91 -0.170676 1 Cs pz 83 -0.119527 1 Cs px + + Vector 35 Occ=0.000000D+00 E= 3.425783D-02 + MO Center= 2.1D-06, -9.2D-07, -3.2D-06, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 1.557917 1 Cs px 95 -1.190715 1 Cs px - 93 1.155748 1 Cs py 96 -0.883337 1 Cs py - 89 -0.294409 1 Cs px 90 -0.218408 1 Cs py - 83 -0.143606 1 Cs px 84 -0.106535 1 Cs py - 94 -0.087572 1 Cs pz 86 0.081581 1 Cs px - - Vector 36 Occ=0.000000D+00 E= 3.425784D-02 - MO Center= 9.5D-10, -1.5D-09, -1.0D-09, r^2= 5.5D+01 + 94 1.661983 1 Cs pz 97 -1.270254 1 Cs pz + 92 -0.984193 1 Cs px 95 0.752219 1 Cs px + 91 -0.314075 1 Cs pz 93 0.199255 1 Cs py + 89 0.185989 1 Cs px 85 -0.153199 1 Cs pz + 96 -0.152291 1 Cs py 83 0.090721 1 Cs px + + Vector 36 Occ=0.000000D+00 E= 3.425785D-02 + MO Center= 3.0D-07, -1.1D-06, -4.3D-07, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.478862 1 Cs py 96 -1.130293 1 Cs py - 92 -1.058883 1 Cs px 95 0.809303 1 Cs px - 94 0.679899 1 Cs pz 97 -0.519647 1 Cs pz - 90 -0.279469 1 Cs py 89 0.200103 1 Cs px - 84 -0.136319 1 Cs py 91 -0.128485 1 Cs pz - - Vector 37 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -1.2D-10, 4.3D-10, -6.9D-11, r^2= 1.8D+01 + 93 1.567616 1 Cs py 96 -1.198129 1 Cs py + 92 1.058526 1 Cs px 95 -0.809032 1 Cs px + 94 0.438896 1 Cs pz 97 -0.335449 1 Cs pz + 90 -0.296242 1 Cs py 89 -0.200036 1 Cs px + 84 -0.144500 1 Cs py 83 -0.097573 1 Cs px + + Vector 37 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -1.4D-06, 6.3D-07, 4.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.518686 1 Cs d 2 168 0.502583 1 Cs d -2 - 170 0.444596 1 Cs d 0 171 -0.429681 1 Cs d 1 - 169 0.332290 1 Cs d -1 162 0.080204 1 Cs d 2 - 158 0.077714 1 Cs d -2 160 0.068747 1 Cs d 0 - 161 -0.066441 1 Cs d 1 159 0.051381 1 Cs d -1 - - Vector 38 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= 5.6D-10, 4.1D-10, 9.0D-10, r^2= 1.8D+01 + 171 0.726552 1 Cs d 1 169 0.596175 1 Cs d -1 + 172 0.237834 1 Cs d 2 170 -0.216066 1 Cs d 0 + 168 0.166678 1 Cs d -2 161 0.112346 1 Cs d 1 + 159 0.092186 1 Cs d -1 166 -0.054558 1 Cs d 1 + 164 -0.044769 1 Cs d -1 162 0.036776 1 Cs d 2 + + Vector 38 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -6.2D-07, 1.3D-06, -7.3D-08, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.675114 1 Cs d 0 168 -0.517526 1 Cs d -2 - 169 0.427470 1 Cs d -1 172 -0.327372 1 Cs d 2 - 160 0.104392 1 Cs d 0 158 -0.080024 1 Cs d -2 - 159 0.066099 1 Cs d -1 162 -0.050621 1 Cs d 2 - 165 -0.050696 1 Cs d 0 163 0.038862 1 Cs d -2 - - Vector 39 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -4.2D-10, 3.1D-10, -1.4D-10, r^2= 1.8D+01 + 168 0.683206 1 Cs d -2 172 0.553373 1 Cs d 2 + 170 0.367874 1 Cs d 0 171 -0.310045 1 Cs d 1 + 158 0.105643 1 Cs d -2 169 0.099405 1 Cs d -1 + 162 0.085567 1 Cs d 2 160 0.056884 1 Cs d 0 + 163 -0.051303 1 Cs d -2 161 -0.047942 1 Cs d 1 + + Vector 39 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -7.8D-07, 5.6D-07, 6.9D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.641596 1 Cs d -2 171 0.479590 1 Cs d 1 - 172 -0.470864 1 Cs d 2 169 0.388537 1 Cs d -1 - 158 0.099209 1 Cs d -2 161 0.074158 1 Cs d 1 - 162 -0.072809 1 Cs d 2 159 0.060079 1 Cs d -1 - 163 -0.048179 1 Cs d -2 166 -0.036014 1 Cs d 1 - - Vector 40 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= 1.5D-11, -3.1D-10, 5.6D-10, r^2= 1.8D+01 + 172 0.672765 1 Cs d 2 170 -0.533215 1 Cs d 0 + 169 -0.498942 1 Cs d -1 168 -0.155165 1 Cs d -2 + 162 0.104029 1 Cs d 2 160 -0.082450 1 Cs d 0 + 159 -0.077151 1 Cs d -1 171 0.066207 1 Cs d 1 + 167 -0.050519 1 Cs d 2 165 0.040040 1 Cs d 0 + + Vector 40 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= 1.8D-07, 3.0D-07, 7.4D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.606275 1 Cs d -1 170 -0.563729 1 Cs d 0 - 171 -0.518556 1 Cs d 1 172 -0.205827 1 Cs d 2 - 168 -0.133076 1 Cs d -2 159 0.093748 1 Cs d -1 - 160 -0.087169 1 Cs d 0 161 -0.080184 1 Cs d 1 - 164 -0.045527 1 Cs d -1 165 0.042332 1 Cs d 0 - - Vector 41 Occ=0.000000D+00 E= 6.118262D-02 - MO Center= -7.3D-10, 3.9D-10, 1.2D-11, r^2= 1.8D+01 + 170 0.731246 1 Cs d 0 168 -0.487630 1 Cs d -2 + 171 0.336664 1 Cs d 1 172 0.329779 1 Cs d 2 + 169 -0.140489 1 Cs d -1 160 0.113072 1 Cs d 0 + 158 -0.075401 1 Cs d -2 165 -0.054910 1 Cs d 0 + 161 0.052056 1 Cs d 1 162 0.050992 1 Cs d 2 + + Vector 41 Occ=0.000000D+00 E= 6.118260D-02 + MO Center= -2.8D-07, 7.1D-08, -1.2D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.611595 1 Cs d 2 171 0.574441 1 Cs d 1 - 169 0.450173 1 Cs d -1 168 -0.254078 1 Cs d -2 - 170 -0.207585 1 Cs d 0 162 0.094570 1 Cs d 2 - 161 0.088825 1 Cs d 1 159 0.069610 1 Cs d -1 - 167 -0.045926 1 Cs d 2 166 -0.043136 1 Cs d 1 - - Vector 42 Occ=0.000000D+00 E= 9.817911D-02 - MO Center= 1.8D-10, -3.3D-10, 2.5D-11, r^2= 4.5D+01 + 169 0.616723 1 Cs d -1 171 -0.522116 1 Cs d 1 + 168 -0.507861 1 Cs d -2 172 0.300301 1 Cs d 2 + 170 -0.115229 1 Cs d 0 159 0.095363 1 Cs d -1 + 161 -0.080734 1 Cs d 1 158 -0.078530 1 Cs d -2 + 162 0.046435 1 Cs d 2 164 -0.046311 1 Cs d -1 + + Vector 42 Occ=0.000000D+00 E= 9.817902D-02 + MO Center= 4.2D-07, -8.2D-07, 1.1D-07, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.013983 1 Cs s 28 -5.148644 1 Cs s - 30 -3.501885 1 Cs s 27 1.765196 1 Cs s + 29 6.013981 1 Cs s 28 -5.148643 1 Cs s + 30 -3.501884 1 Cs s 27 1.765195 1 Cs s 31 1.027643 1 Cs s 25 0.382479 1 Cs s - 24 -0.252007 1 Cs s 26 -0.224572 1 Cs s - 21 0.091723 1 Cs s 23 -0.064718 1 Cs s - + 24 -0.252007 1 Cs s 26 -0.224571 1 Cs s + 21 0.091723 1 Cs s 23 -0.064719 1 Cs s + Vector 43 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 7.6D-10, -1.6D-09, 8.1D-10, r^2= 2.7D+01 + MO Center= 1.3D-06, -2.7D-06, -5.9D-07, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.289139 1 Cs py 93 -2.025174 1 Cs py - 91 1.342673 1 Cs pz 94 -1.187848 1 Cs pz - 89 -1.058041 1 Cs px 92 0.936037 1 Cs px - 87 -0.767949 1 Cs py 96 0.719283 1 Cs py - 88 -0.450434 1 Cs pz 97 0.421889 1 Cs pz - + 89 2.213536 1 Cs px 92 -1.958290 1 Cs px + 91 -1.695958 1 Cs pz 94 1.500394 1 Cs pz + 86 -0.742586 1 Cs px 95 0.695527 1 Cs px + 90 -0.621581 1 Cs py 88 0.568952 1 Cs pz + 93 0.549906 1 Cs py 97 -0.532896 1 Cs pz + Vector 44 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 1.5D-09, -2.3D-09, -1.1D-10, r^2= 2.7D+01 + MO Center= -9.7D-06, 1.5D-05, -2.8D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 -1.816410 1 Cs pz 90 1.709357 1 Cs py - 94 1.606957 1 Cs pz 93 -1.512248 1 Cs py - 89 1.393245 1 Cs px 92 -1.232587 1 Cs px - 88 0.609360 1 Cs pz 87 -0.573447 1 Cs py - 97 -0.570744 1 Cs pz 96 0.537106 1 Cs py - + 91 2.160373 1 Cs pz 94 -1.911257 1 Cs pz + 90 -1.371997 1 Cs py 89 1.269956 1 Cs px + 93 1.213790 1 Cs py 92 -1.123516 1 Cs px + 88 -0.724751 1 Cs pz 97 0.678823 1 Cs pz + 87 0.460271 1 Cs py 96 -0.431103 1 Cs py + Vector 45 Occ=0.000000D+00 E= 1.391833D-01 - MO Center= 7.9D-10, -2.6D-09, -1.2D-10, r^2= 2.7D+01 + MO Center= 3.1D-06, -2.1D-06, -1.4D-06, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.258716 1 Cs px 92 -1.998260 1 Cs px - 91 1.749360 1 Cs pz 94 -1.547639 1 Cs pz - 86 -0.757743 1 Cs px 95 0.709723 1 Cs px - 88 -0.586867 1 Cs pz 97 0.549676 1 Cs pz - 80 -0.161675 1 Cs px 82 -0.125216 1 Cs pz - - Vector 46 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= 1.7D-10, 1.4D-09, 2.7D-10, r^2= 1.1D+01 + 90 2.427682 1 Cs py 93 -2.147742 1 Cs py + 89 1.284464 1 Cs px 92 -1.136350 1 Cs px + 87 -0.814427 1 Cs py 91 0.786697 1 Cs pz + 96 0.762815 1 Cs py 94 -0.695982 1 Cs pz + 86 -0.430905 1 Cs px 95 0.403598 1 Cs px + + Vector 46 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -2.1D-06, 4.0D-06, 2.5D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.832705 1 Cs d -1 165 0.803849 1 Cs d 0 - 169 -0.669831 1 Cs d -1 170 -0.646618 1 Cs d 0 - 166 -0.183754 1 Cs d 1 171 0.147812 1 Cs d 1 - 154 0.112203 1 Cs d -1 159 0.110974 1 Cs d -1 - 155 0.108315 1 Cs d 0 160 0.107128 1 Cs d 0 - - Vector 47 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -1.3D-09, 2.0D-09, -4.8D-10, r^2= 1.1D+01 + 167 0.801216 1 Cs d 2 163 0.754113 1 Cs d -2 + 172 -0.644501 1 Cs d 2 168 -0.606611 1 Cs d -2 + 165 0.350425 1 Cs d 0 170 -0.281883 1 Cs d 0 + 166 -0.208530 1 Cs d 1 171 0.167742 1 Cs d 1 + 157 0.107960 1 Cs d 2 162 0.106777 1 Cs d 2 + + Vector 47 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= 2.8D-08, 3.0D-06, 4.5D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.017039 1 Cs d 2 172 -0.818109 1 Cs d 2 - 166 -0.419353 1 Cs d 1 163 -0.389561 1 Cs d -2 - 171 0.337329 1 Cs d 1 168 0.313364 1 Cs d -2 - 157 0.137041 1 Cs d 2 162 0.135540 1 Cs d 2 - 164 -0.123790 1 Cs d -1 169 0.099577 1 Cs d -1 - - Vector 48 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -6.0D-10, 1.3D-09, -1.4D-09, r^2= 1.1D+01 + 163 0.718540 1 Cs d -2 164 0.718379 1 Cs d -1 + 168 -0.577996 1 Cs d -2 169 -0.577866 1 Cs d -1 + 167 -0.543056 1 Cs d 2 172 0.436836 1 Cs d 2 + 165 -0.221925 1 Cs d 0 170 0.178517 1 Cs d 0 + 153 0.096820 1 Cs d -2 154 0.096798 1 Cs d -1 + + Vector 48 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -6.7D-07, -3.9D-08, 2.7D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.794905 1 Cs d -2 168 -0.639424 1 Cs d -2 - 167 0.479390 1 Cs d 2 165 -0.448166 1 Cs d 0 - 164 0.439516 1 Cs d -1 172 -0.385623 1 Cs d 2 - 170 0.360506 1 Cs d 0 166 0.352967 1 Cs d 1 - 169 -0.353548 1 Cs d -1 171 -0.283928 1 Cs d 1 - - Vector 49 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= 2.4D-10, 6.5D-10, 3.0D-10, r^2= 1.1D+01 + 164 0.707194 1 Cs d -1 166 -0.702145 1 Cs d 1 + 169 -0.568869 1 Cs d -1 171 0.564808 1 Cs d 1 + 163 -0.505790 1 Cs d -2 168 0.406859 1 Cs d -2 + 167 0.360587 1 Cs d 2 172 -0.290057 1 Cs d 2 + 154 0.095291 1 Cs d -1 156 -0.094610 1 Cs d 1 + + Vector 49 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= -1.3D-06, 3.0D-07, 2.6D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.852965 1 Cs d 1 171 -0.686128 1 Cs d 1 - 165 0.602420 1 Cs d 0 170 -0.484589 1 Cs d 0 - 164 -0.424622 1 Cs d -1 169 0.341567 1 Cs d -1 - 167 0.330943 1 Cs d 2 172 -0.266211 1 Cs d 2 - 156 0.114933 1 Cs d 1 161 0.113674 1 Cs d 1 - - Vector 50 Occ=0.000000D+00 E= 1.639599D-01 - MO Center= -1.9D-09, 2.1D-09, 7.2D-10, r^2= 1.1D+01 + 165 1.091412 1 Cs d 0 170 -0.877935 1 Cs d 0 + 167 -0.301403 1 Cs d 2 164 0.251074 1 Cs d -1 + 172 0.242450 1 Cs d 2 169 -0.201965 1 Cs d -1 + 155 0.147062 1 Cs d 0 160 0.145452 1 Cs d 0 + 166 0.135272 1 Cs d 1 163 -0.130157 1 Cs d -2 + + Vector 50 Occ=0.000000D+00 E= 1.639597D-01 + MO Center= 9.6D-06, -1.6D-05, 2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.771973 1 Cs d -2 168 -0.620977 1 Cs d -2 - 166 -0.564397 1 Cs d 1 164 -0.545988 1 Cs d -1 - 171 0.454002 1 Cs d 1 169 0.439194 1 Cs d -1 - 165 0.409108 1 Cs d 0 170 -0.329088 1 Cs d 0 - 153 0.104020 1 Cs d -2 158 0.102880 1 Cs d -2 - - Vector 51 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= 1.3D-11, 3.9D-10, -8.0D-11, r^2= 7.9D+00 + 166 0.906496 1 Cs d 1 171 -0.729186 1 Cs d 1 + 164 0.545608 1 Cs d -1 167 0.471782 1 Cs d 2 + 169 -0.438889 1 Cs d -1 172 -0.379501 1 Cs d 2 + 163 -0.150171 1 Cs d -2 165 -0.125490 1 Cs d 0 + 156 0.122146 1 Cs d 1 161 0.120809 1 Cs d 1 + + Vector 51 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= 5.3D-08, -1.1D-08, -3.3D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.854856 1 Cs f -1 198 -0.517378 1 Cs f 1 - 194 0.339225 1 Cs f -3 197 -0.228618 1 Cs f 0 - 200 0.179225 1 Cs f 3 189 -0.151388 1 Cs f -1 - 199 0.096396 1 Cs f 2 191 0.091623 1 Cs f 1 - 182 0.075684 1 Cs f -1 187 -0.060074 1 Cs f -3 - - Vector 52 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -2.0D-10, 5.8D-10, -1.5D-10, r^2= 7.9D+00 + 197 0.893970 1 Cs f 0 195 0.328983 1 Cs f -2 + 200 0.307395 1 Cs f 3 199 -0.302017 1 Cs f 2 + 198 -0.275399 1 Cs f 1 196 -0.177006 1 Cs f -1 + 190 -0.158315 1 Cs f 0 194 0.083274 1 Cs f -3 + 183 0.079147 1 Cs f 0 188 -0.058260 1 Cs f -2 + + Vector 52 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.5D-07, 1.7D-07, 1.2D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.791150 1 Cs f 2 195 0.510398 1 Cs f -2 - 197 0.412054 1 Cs f 0 198 -0.252090 1 Cs f 1 - 200 -0.221823 1 Cs f 3 194 -0.195533 1 Cs f -3 - 192 -0.140106 1 Cs f 2 188 -0.090387 1 Cs f -2 - 190 -0.072971 1 Cs f 0 185 0.070044 1 Cs f 2 - - Vector 53 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -4.8D-11, 1.6D-10, -1.4D-10, r^2= 7.9D+00 + 198 0.737470 1 Cs f 1 199 -0.586267 1 Cs f 2 + 195 -0.428351 1 Cs f -2 200 0.280415 1 Cs f 3 + 194 0.199395 1 Cs f -3 191 -0.130600 1 Cs f 1 + 192 0.103823 1 Cs f 2 196 0.097417 1 Cs f -1 + 197 0.091051 1 Cs f 0 188 0.075857 1 Cs f -2 + + Vector 53 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -6.7D-08, 3.0D-07, 1.9D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 0.866173 1 Cs f 0 200 0.527640 1 Cs f 3 - 195 -0.349609 1 Cs f -2 198 -0.171635 1 Cs f 1 - 190 -0.153392 1 Cs f 0 199 -0.145329 1 Cs f 2 - 193 -0.093441 1 Cs f 3 183 0.076686 1 Cs f 0 - 188 0.061913 1 Cs f -2 194 -0.053989 1 Cs f -3 - - Vector 54 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -3.9D-10, 4.6D-10, -9.9D-11, r^2= 7.9D+00 + 196 0.915981 1 Cs f -1 199 -0.345107 1 Cs f 2 + 195 0.341622 1 Cs f -2 194 -0.259005 1 Cs f -3 + 198 -0.163872 1 Cs f 1 189 -0.162213 1 Cs f -1 + 200 0.141389 1 Cs f 3 197 -0.135917 1 Cs f 0 + 182 0.081096 1 Cs f -1 192 0.061116 1 Cs f 2 + + Vector 54 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.2D-07, 5.7D-08, 9.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.902630 1 Cs f -3 196 -0.441805 1 Cs f -1 - 195 0.330744 1 Cs f -2 198 -0.223081 1 Cs f 1 - 187 -0.159848 1 Cs f -3 197 0.141462 1 Cs f 0 - 199 -0.133854 1 Cs f 2 180 0.079914 1 Cs f -3 - 189 0.078240 1 Cs f -1 188 -0.058572 1 Cs f -2 - - Vector 55 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -1.1D-10, 4.4D-10, 2.4D-10, r^2= 7.9D+00 + 195 0.850563 1 Cs f -2 198 0.472100 1 Cs f 1 + 194 0.325180 1 Cs f -3 197 -0.264791 1 Cs f 0 + 200 0.208398 1 Cs f 3 196 -0.169557 1 Cs f -1 + 188 -0.150628 1 Cs f -2 199 0.113379 1 Cs f 2 + 191 -0.083605 1 Cs f 1 181 0.075304 1 Cs f -2 + + Vector 55 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -3.1D-07, 1.3D-07, -2.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.780451 1 Cs f 3 195 0.646610 1 Cs f -2 - 194 -0.288361 1 Cs f -3 197 -0.253301 1 Cs f 0 - 199 -0.143872 1 Cs f 2 193 -0.138211 1 Cs f 3 - 188 -0.114509 1 Cs f -2 196 -0.108206 1 Cs f -1 - 186 0.069097 1 Cs f 3 181 0.057247 1 Cs f -2 - - Vector 56 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -3.1D-10, 3.0D-10, 2.6D-11, r^2= 7.9D+00 + 200 0.701330 1 Cs f 3 198 -0.522732 1 Cs f 1 + 197 -0.488108 1 Cs f 0 194 0.289337 1 Cs f -3 + 199 -0.219949 1 Cs f 2 196 -0.216305 1 Cs f -1 + 195 -0.158066 1 Cs f -2 193 -0.124200 1 Cs f 3 + 191 0.092571 1 Cs f 1 190 0.086440 1 Cs f 0 + + Vector 56 Occ=0.000000D+00 E= 2.966016D-01 + MO Center= -1.6D-07, 6.0D-07, 2.8D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.653698 1 Cs f 2 195 -0.533788 1 Cs f -2 - 200 0.439190 1 Cs f 3 196 -0.378757 1 Cs f -1 - 197 -0.361899 1 Cs f 0 194 0.131682 1 Cs f -3 - 192 -0.115764 1 Cs f 2 198 -0.101595 1 Cs f 1 - 188 0.094529 1 Cs f -2 193 -0.077777 1 Cs f 3 - + 199 0.656993 1 Cs f 2 194 0.580049 1 Cs f -3 + 196 0.494762 1 Cs f -1 200 0.278593 1 Cs f 3 + 197 0.261092 1 Cs f 0 195 -0.217459 1 Cs f -2 + 192 -0.116348 1 Cs f 2 187 -0.102722 1 Cs f -3 + 189 -0.087618 1 Cs f -1 185 0.058167 1 Cs f 2 + Vector 57 Occ=0.000000D+00 E= 2.966017D-01 - MO Center= -2.2D-10, 3.2D-10, 7.1D-12, r^2= 7.9D+00 + MO Center= -2.9D-07, 3.0D-07, 9.6D-09, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 198 0.886654 1 Cs f 1 194 0.368475 1 Cs f -3 - 196 0.351024 1 Cs f -1 199 0.291478 1 Cs f 2 - 200 0.212822 1 Cs f 3 191 -0.157019 1 Cs f 1 - 197 0.140615 1 Cs f 0 195 0.109797 1 Cs f -2 - 184 0.078500 1 Cs f 1 187 -0.065254 1 Cs f -3 - - Vector 58 Occ=0.000000D+00 E= 3.764671D-01 - MO Center= 2.9D-10, -7.1D-10, 1.0D-10, r^2= 1.5D+01 + 194 0.753350 1 Cs f -3 200 -0.633407 1 Cs f 3 + 199 -0.400415 1 Cs f 2 198 -0.251537 1 Cs f 1 + 187 -0.133412 1 Cs f -3 193 0.112171 1 Cs f 3 + 196 0.084018 1 Cs f -1 192 0.070910 1 Cs f 2 + 197 -0.068915 1 Cs f 0 180 0.066698 1 Cs f -3 + + Vector 58 Occ=0.000000D+00 E= 3.764670D-01 + MO Center= 7.9D-07, -8.9D-07, -4.7D-07, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 6.755036 1 Cs s 28 -6.233715 1 Cs s - 29 3.825468 1 Cs s 26 -3.724726 1 Cs s - 30 -1.769418 1 Cs s 25 0.621741 1 Cs s + 29 3.825469 1 Cs s 26 -3.724726 1 Cs s + 30 -1.769419 1 Cs s 25 0.621741 1 Cs s 23 0.561534 1 Cs s 31 0.497083 1 Cs s 22 -0.245762 1 Cs s 24 -0.145366 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 2.2D-11, -5.8D-11, -2.4D-11, r^2= 6.8D+00 + + Vector 59 Occ=0.000000D+00 E= 4.533472D-01 + MO Center= 1.3D-07, -1.2D-07, -2.0D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.167079 1 Cs d -1 159 -1.006777 1 Cs d -1 - 163 0.684027 1 Cs d -2 165 0.648151 1 Cs d 0 - 158 -0.590073 1 Cs d -2 160 -0.559126 1 Cs d 0 - 169 -0.501769 1 Cs d -1 168 -0.294088 1 Cs d -2 - 170 -0.278664 1 Cs d 0 167 -0.262635 1 Cs d 2 - - Vector 60 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -2.1D-11, -2.8D-11, -3.4D-12, r^2= 6.8D+00 + 166 0.938783 1 Cs d 1 164 0.879461 1 Cs d -1 + 165 0.819734 1 Cs d 0 161 -0.809838 1 Cs d 1 + 159 -0.758664 1 Cs d -1 160 -0.707141 1 Cs d 0 + 171 -0.403617 1 Cs d 1 169 -0.378112 1 Cs d -1 + 170 -0.352433 1 Cs d 0 146 0.108265 1 Cs d 1 + + Vector 60 Occ=0.000000D+00 E= 4.533472D-01 + MO Center= 1.2D-07, 9.2D-09, -2.0D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.305108 1 Cs d -2 158 -1.125848 1 Cs d -2 - 165 -0.623332 1 Cs d 0 168 -0.561113 1 Cs d -2 - 160 0.537715 1 Cs d 0 164 -0.339424 1 Cs d -1 - 166 0.306488 1 Cs d 1 159 0.292803 1 Cs d -1 - 170 0.267993 1 Cs d 0 161 -0.264391 1 Cs d 1 - - Vector 61 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 6.7D-11, -9.7D-12, -1.0D-11, r^2= 6.8D+00 + 167 1.170497 1 Cs d 2 162 -1.009725 1 Cs d 2 + 165 -0.791021 1 Cs d 0 160 0.682372 1 Cs d 0 + 166 0.501056 1 Cs d 1 172 -0.503239 1 Cs d 2 + 161 -0.432234 1 Cs d 1 170 0.340089 1 Cs d 0 + 163 0.240151 1 Cs d -2 171 -0.215422 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= 1.1D-07, -4.2D-07, 8.9D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.314929 1 Cs d 1 161 -1.134320 1 Cs d 1 - 171 -0.565335 1 Cs d 1 164 0.488410 1 Cs d -1 - 159 -0.421325 1 Cs d -1 165 -0.395611 1 Cs d 0 - 160 0.341272 1 Cs d 0 167 -0.332052 1 Cs d 2 - 163 -0.321827 1 Cs d -2 162 0.286443 1 Cs d 2 - - Vector 62 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -1.6D-11, -5.0D-11, -1.9D-11, r^2= 6.8D+00 + 165 1.018243 1 Cs d 0 160 -0.878384 1 Cs d 0 + 167 0.867148 1 Cs d 2 162 -0.748043 1 Cs d 2 + 164 -0.626982 1 Cs d -1 159 0.540864 1 Cs d -1 + 170 -0.437779 1 Cs d 0 172 -0.372818 1 Cs d 2 + 166 -0.308011 1 Cs d 1 169 0.269562 1 Cs d -1 + + Vector 62 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= 3.2D-08, 6.4D-09, 1.7D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.095725 1 Cs d 0 160 -0.945224 1 Cs d 0 - 166 0.699623 1 Cs d 1 167 0.640231 1 Cs d 2 - 161 -0.603528 1 Cs d 1 162 -0.552294 1 Cs d 2 - 170 -0.471092 1 Cs d 0 164 -0.466200 1 Cs d -1 - 159 0.402166 1 Cs d -1 171 -0.300793 1 Cs d 1 - - Vector 63 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 4.4D-11, -4.3D-11, 4.5D-11, r^2= 6.8D+00 + 166 -0.952530 1 Cs d 1 164 0.880676 1 Cs d -1 + 161 0.821697 1 Cs d 1 159 -0.759712 1 Cs d -1 + 163 -0.678145 1 Cs d -2 158 0.585000 1 Cs d -2 + 167 0.439488 1 Cs d 2 171 0.409527 1 Cs d 1 + 162 -0.379123 1 Cs d 2 169 -0.378634 1 Cs d -1 + + Vector 63 Occ=0.000000D+00 E= 4.533473D-01 + MO Center= -2.4D-08, -1.9D-07, -7.6D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.308381 1 Cs d 2 162 -1.128671 1 Cs d 2 - 164 0.636202 1 Cs d -1 172 -0.562520 1 Cs d 2 - 159 -0.548818 1 Cs d -1 165 -0.414917 1 Cs d 0 - 160 0.357927 1 Cs d 0 169 -0.273526 1 Cs d -1 - 163 -0.206282 1 Cs d -2 158 0.177948 1 Cs d -2 - - Vector 64 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= -9.4D-10, 7.3D-10, -1.9D-11, r^2= 1.0D+01 + 163 1.322587 1 Cs d -2 158 -1.140925 1 Cs d -2 + 164 0.601962 1 Cs d -1 168 -0.568628 1 Cs d -2 + 159 -0.519281 1 Cs d -1 166 -0.450965 1 Cs d 1 + 161 0.389022 1 Cs d 1 169 -0.258805 1 Cs d -1 + 171 0.193886 1 Cs d 1 143 0.152528 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -1.0D-06, 3.6D-07, 1.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 3.103597 1 Cs px 89 -2.454557 1 Cs px - 83 -1.744316 1 Cs px 87 -1.686755 1 Cs py - 90 1.334012 1 Cs py 92 1.236978 1 Cs px - 84 0.948008 1 Cs py 93 -0.672278 1 Cs py - 95 -0.380430 1 Cs px 74 0.257987 1 Cs px - - Vector 65 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= -5.2D-12, 5.5D-10, -4.5D-10, r^2= 1.0D+01 + 88 2.719153 1 Cs pz 86 -2.229415 1 Cs px + 91 -2.150510 1 Cs pz 89 1.763189 1 Cs px + 85 -1.528247 1 Cs pz 83 1.252999 1 Cs px + 94 1.083753 1 Cs pz 92 -0.888562 1 Cs px + 87 -0.336972 1 Cs py 97 -0.333306 1 Cs pz + + Vector 65 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -1.0D-06, 7.2D-07, -3.7D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.921748 1 Cs pz 91 -2.310737 1 Cs pz - 87 -1.749486 1 Cs py 85 -1.642112 1 Cs pz - 90 1.383624 1 Cs py 94 1.164500 1 Cs pz - 84 0.983264 1 Cs py 86 -0.938254 1 Cs px - 89 0.742041 1 Cs px 93 -0.697280 1 Cs py - - Vector 66 Occ=0.000000D+00 E= 4.992020D-01 - MO Center= 6.3D-11, 6.7D-10, 2.7D-10, r^2= 1.0D+01 + 86 2.554579 1 Cs px 89 -2.020352 1 Cs px + 88 1.905726 1 Cs pz 87 -1.523145 1 Cs py + 91 -1.507191 1 Cs pz 83 -1.435751 1 Cs px + 90 1.204617 1 Cs py 85 -1.071076 1 Cs pz + 92 1.018160 1 Cs px 84 0.856054 1 Cs py + + Vector 66 Occ=0.000000D+00 E= 4.992019D-01 + MO Center= -7.6D-09, 1.4D-06, 5.9D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.563550 1 Cs py 90 -2.027447 1 Cs py - 88 1.985156 1 Cs pz 91 -1.570010 1 Cs pz - 84 -1.440793 1 Cs py 86 1.401785 1 Cs px - 85 -1.115718 1 Cs pz 89 -1.108637 1 Cs px - 93 1.021735 1 Cs py 83 -0.787846 1 Cs px - - Vector 67 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -2.6D-11, -1.4D-11, 6.8D-12, r^2= 3.5D+00 + 87 3.169245 1 Cs py 90 -2.506476 1 Cs py + 84 -1.781212 1 Cs py 93 1.263143 1 Cs py + 88 1.205011 1 Cs pz 86 0.990691 1 Cs px + 91 -0.953013 1 Cs pz 89 -0.783513 1 Cs px + 85 -0.677253 1 Cs pz 83 -0.556799 1 Cs px + + Vector 67 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -6.5D-08, -5.0D-07, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.818332 1 Cs f 0 192 -0.498192 1 Cs f 2 - 197 -0.472182 1 Cs f 0 187 -0.462437 1 Cs f -3 - 193 -0.401635 1 Cs f 3 191 0.312854 1 Cs f 1 - 199 0.287460 1 Cs f 2 194 0.266829 1 Cs f -3 - 189 -0.265429 1 Cs f -1 200 0.231746 1 Cs f 3 - - Vector 68 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -1.4D-11, 3.0D-11, -5.5D-11, r^2= 3.5D+00 + 191 0.842015 1 Cs f 1 193 -0.635344 1 Cs f 3 + 192 0.547724 1 Cs f 2 198 -0.485847 1 Cs f 1 + 200 0.366597 1 Cs f 3 199 -0.316040 1 Cs f 2 + 190 -0.157818 1 Cs f 0 188 -0.146094 1 Cs f -2 + 177 0.137114 1 Cs f 1 179 -0.103460 1 Cs f 3 + + Vector 68 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -1.1D-07, -4.0D-08, 2.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.833032 1 Cs f -2 187 0.587160 1 Cs f -3 - 193 -0.505978 1 Cs f 3 195 -0.480664 1 Cs f -2 - 194 -0.338795 1 Cs f -3 200 0.291952 1 Cs f 3 - 189 -0.271871 1 Cs f -1 191 0.234477 1 Cs f 1 - 192 -0.175216 1 Cs f 2 196 0.156871 1 Cs f -1 - - Vector 69 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -4.1D-11, -1.5D-11, -1.2D-11, r^2= 3.5D+00 + 192 0.862447 1 Cs f 2 187 0.586989 1 Cs f -3 + 199 -0.497637 1 Cs f 2 190 -0.410880 1 Cs f 0 + 194 -0.338696 1 Cs f -3 191 -0.332652 1 Cs f 1 + 193 0.292478 1 Cs f 3 197 0.237080 1 Cs f 0 + 198 0.191942 1 Cs f 1 200 -0.168762 1 Cs f 3 + + Vector 69 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -2.0D-08, 3.1D-09, 2.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.843142 1 Cs f 1 187 -0.543779 1 Cs f -3 - 190 -0.542412 1 Cs f 0 198 -0.486498 1 Cs f 1 - 192 0.348439 1 Cs f 2 194 0.313764 1 Cs f -3 - 197 0.312975 1 Cs f 0 199 -0.201051 1 Cs f 2 - 193 -0.160617 1 Cs f 3 189 -0.141750 1 Cs f -1 - - Vector 70 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -2.1D-12, 5.2D-11, -2.2D-11, r^2= 3.5D+00 + 187 0.751133 1 Cs f -3 190 0.733898 1 Cs f 0 + 188 -0.437433 1 Cs f -2 194 -0.433408 1 Cs f -3 + 197 -0.423463 1 Cs f 0 189 -0.350176 1 Cs f -1 + 195 0.252402 1 Cs f -2 193 -0.223414 1 Cs f 3 + 196 0.202053 1 Cs f -1 200 0.128911 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 1.7D-08, 3.5D-08, 5.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.950420 1 Cs f 3 200 -0.548398 1 Cs f 3 - 192 -0.535943 1 Cs f 2 191 0.408313 1 Cs f 1 - 199 0.309242 1 Cs f 2 189 -0.249324 1 Cs f -1 - 198 -0.235599 1 Cs f 1 188 0.197281 1 Cs f -2 - 179 0.154767 1 Cs f 3 196 0.143862 1 Cs f -1 - - Vector 71 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= -3.4D-11, 5.9D-11, -1.4D-11, r^2= 3.5D+00 + 189 0.982807 1 Cs f -1 196 -0.567085 1 Cs f -1 + 188 -0.425824 1 Cs f -2 190 0.424637 1 Cs f 0 + 192 0.296152 1 Cs f 2 195 0.245703 1 Cs f -2 + 197 -0.245018 1 Cs f 0 193 0.180875 1 Cs f 3 + 199 -0.170882 1 Cs f 2 175 0.160041 1 Cs f -1 + + Vector 71 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 1.1D-08, 7.8D-08, 3.3D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.894950 1 Cs f -1 188 0.583999 1 Cs f -2 - 196 -0.516391 1 Cs f -1 190 0.391067 1 Cs f 0 - 195 -0.336971 1 Cs f -2 192 0.236309 1 Cs f 2 - 197 -0.225648 1 Cs f 0 191 0.215221 1 Cs f 1 - 187 -0.193480 1 Cs f -3 193 0.183237 1 Cs f 3 - - Vector 72 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= 2.0D-12, 2.4D-11, 4.5D-11, r^2= 3.5D+00 + 193 -0.601864 1 Cs f 3 187 0.553599 1 Cs f -3 + 189 0.548881 1 Cs f -1 190 -0.501944 1 Cs f 0 + 192 -0.468499 1 Cs f 2 200 0.347279 1 Cs f 3 + 194 -0.319430 1 Cs f -3 196 -0.316708 1 Cs f -1 + 197 0.289624 1 Cs f 0 199 0.270327 1 Cs f 2 + + Vector 72 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= -5.9D-08, 7.6D-08, -5.9D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.733481 1 Cs f -3 191 0.621659 1 Cs f 1 - 188 -0.614404 1 Cs f -2 194 -0.423223 1 Cs f -3 - 198 -0.358701 1 Cs f 1 195 0.354515 1 Cs f -2 - 189 0.345770 1 Cs f -1 196 -0.199511 1 Cs f -1 - 190 0.185998 1 Cs f 0 173 0.119441 1 Cs f -3 - - Vector 73 Occ=0.000000D+00 E= 7.480757D-01 - MO Center= 1.9D-11, 6.1D-11, 3.4D-11, r^2= 3.5D+00 + 188 1.006789 1 Cs f -2 195 -0.580923 1 Cs f -2 + 190 0.547383 1 Cs f 0 197 -0.315843 1 Cs f 0 + 193 -0.279601 1 Cs f 3 189 0.212974 1 Cs f -1 + 174 0.163946 1 Cs f -2 200 0.161331 1 Cs f 3 + 192 0.158881 1 Cs f 2 196 -0.122887 1 Cs f -1 + + Vector 73 Occ=0.000000D+00 E= 7.480754D-01 + MO Center= 7.2D-08, 1.6D-07, -2.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.851087 1 Cs f 2 189 -0.566552 1 Cs f -1 - 190 0.549898 1 Cs f 0 199 -0.491082 1 Cs f 2 - 196 0.326904 1 Cs f -1 197 -0.317294 1 Cs f 0 - 193 0.276525 1 Cs f 3 187 0.170644 1 Cs f -3 - 200 -0.159557 1 Cs f 3 178 0.138592 1 Cs f 2 - + 191 0.787589 1 Cs f 1 193 0.675162 1 Cs f 3 + 187 0.468901 1 Cs f -3 198 -0.454444 1 Cs f 1 + 200 -0.389573 1 Cs f 3 192 -0.301002 1 Cs f 2 + 194 -0.270559 1 Cs f -3 188 0.213482 1 Cs f -2 + 189 0.179003 1 Cs f -1 199 0.173680 1 Cs f 2 + Vector 74 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -2.7D-11, 2.0D-11, 6.6D-12, r^2= 2.9D+00 + MO Center= -1.0D-07, 6.2D-08, 3.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.779675 1 Cs g 0 216 -0.374505 1 Cs g 2 - 210 -0.254467 1 Cs g -4 213 0.251978 1 Cs g -1 - 218 0.194174 1 Cs g 4 212 -0.182958 1 Cs g -2 - 217 -0.141019 1 Cs g 3 215 -0.138472 1 Cs g 1 - 211 -0.092069 1 Cs g -3 - + 215 0.662244 1 Cs g 1 218 0.463383 1 Cs g 4 + 217 -0.321357 1 Cs g 3 216 -0.309504 1 Cs g 2 + 213 0.270908 1 Cs g -1 211 -0.243359 1 Cs g -3 + 210 -0.089484 1 Cs g -4 212 -0.034474 1 Cs g -2 + 214 -0.030700 1 Cs g 0 + Vector 75 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.0D-11, 1.0D-10, -1.0D-11, r^2= 2.9D+00 + MO Center= -7.0D-08, 2.9D-08, 1.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.584738 1 Cs g 2 210 0.506902 1 Cs g -4 - 211 -0.422103 1 Cs g -3 212 -0.272173 1 Cs g -2 - 218 0.266581 1 Cs g 4 214 0.260622 1 Cs g 0 - 213 0.052693 1 Cs g -1 217 0.041777 1 Cs g 3 - + 216 0.559318 1 Cs g 2 217 -0.543686 1 Cs g 3 + 214 -0.349236 1 Cs g 0 213 -0.297661 1 Cs g -1 + 210 -0.279213 1 Cs g -4 218 -0.188669 1 Cs g 4 + 215 0.161283 1 Cs g 1 212 0.149179 1 Cs g -2 + 211 -0.119520 1 Cs g -3 + Vector 76 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -5.7D-11, 1.1D-10, 1.3D-13, r^2= 2.9D+00 + MO Center= -7.0D-08, 5.2D-08, 4.0D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.560850 1 Cs g -2 218 -0.490163 1 Cs g 4 - 211 -0.381891 1 Cs g -3 210 0.340123 1 Cs g -4 - 214 0.293096 1 Cs g 0 216 -0.204271 1 Cs g 2 - 213 -0.194856 1 Cs g -1 217 0.101109 1 Cs g 3 - 215 -0.054281 1 Cs g 1 - + 214 0.560479 1 Cs g 0 215 -0.445049 1 Cs g 1 + 217 -0.407296 1 Cs g 3 211 -0.352728 1 Cs g -3 + 210 -0.322312 1 Cs g -4 216 -0.217618 1 Cs g 2 + 212 0.193164 1 Cs g -2 213 -0.048774 1 Cs g -1 + 218 0.040761 1 Cs g 4 + Vector 77 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= 1.4D-12, 4.9D-11, -1.3D-11, r^2= 2.9D+00 + MO Center= -5.3D-08, 5.6D-07, 6.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.617749 1 Cs g -2 215 -0.478605 1 Cs g 1 - 213 0.422672 1 Cs g -1 218 0.322254 1 Cs g 4 - 216 0.271052 1 Cs g 2 210 -0.113764 1 Cs g -4 - 217 -0.095021 1 Cs g 3 214 -0.079415 1 Cs g 0 - + 212 0.756008 1 Cs g -2 210 -0.355829 1 Cs g -4 + 211 0.302389 1 Cs g -3 215 0.274778 1 Cs g 1 + 217 0.263812 1 Cs g 3 216 -0.178684 1 Cs g 2 + 218 -0.135689 1 Cs g 4 213 -0.072662 1 Cs g -1 + 214 0.069193 1 Cs g 0 + Vector 78 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -3.0D-11, 5.7D-11, -3.4D-12, r^2= 2.9D+00 + MO Center= -1.3D-08, 4.0D-08, 8.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.706118 1 Cs g 1 212 0.359419 1 Cs g -2 - 211 0.355268 1 Cs g -3 214 0.341275 1 Cs g 0 - 216 0.308213 1 Cs g 2 210 -0.109541 1 Cs g -4 - 213 0.090774 1 Cs g -1 217 0.089144 1 Cs g 3 - 218 0.038177 1 Cs g 4 - + 214 0.636938 1 Cs g 0 215 0.422856 1 Cs g 1 + 212 -0.410451 1 Cs g -2 218 -0.294130 1 Cs g 4 + 216 0.253029 1 Cs g 2 210 -0.214826 1 Cs g -4 + 211 0.200498 1 Cs g -3 217 0.056894 1 Cs g 3 + 213 -0.044918 1 Cs g -1 + Vector 79 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -2.5D-11, 1.0D-10, -2.6D-12, r^2= 2.9D+00 + MO Center= -6.6D-08, 5.0D-08, 3.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.806624 1 Cs g -1 218 -0.487834 1 Cs g 4 - 210 0.205199 1 Cs g -4 212 -0.192842 1 Cs g -2 - 214 -0.097807 1 Cs g 0 217 0.083608 1 Cs g 3 - 211 0.069048 1 Cs g -3 215 0.069075 1 Cs g 1 - 216 -0.033052 1 Cs g 2 - + 210 0.560846 1 Cs g -4 213 -0.485507 1 Cs g -1 + 216 -0.404539 1 Cs g 2 217 -0.363888 1 Cs g 3 + 218 -0.286214 1 Cs g 4 215 0.173593 1 Cs g 1 + 211 0.154970 1 Cs g -3 214 0.092993 1 Cs g 0 + 212 0.063715 1 Cs g -2 + Vector 80 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -6.9D-11, 6.6D-11, -8.8D-12, r^2= 2.9D+00 + MO Center= -7.3D-08, 6.7D-08, -9.8D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.683305 1 Cs g -3 215 -0.450894 1 Cs g 1 - 210 0.301213 1 Cs g -4 214 0.286369 1 Cs g 0 - 217 0.265909 1 Cs g 3 213 -0.187951 1 Cs g -1 - 216 0.138304 1 Cs g 2 218 -0.135914 1 Cs g 4 - 212 -0.092337 1 Cs g -2 - + 211 0.702237 1 Cs g -3 218 0.569918 1 Cs g 4 + 217 -0.233751 1 Cs g 3 213 -0.216600 1 Cs g -1 + 215 -0.182372 1 Cs g 1 210 -0.160460 1 Cs g -4 + 212 -0.124334 1 Cs g -2 214 0.025957 1 Cs g 0 + Vector 81 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -3.0D-11, 8.9D-11, -2.3D-11, r^2= 2.9D+00 + MO Center= -5.4D-09, 9.1D-08, 2.0D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.532238 1 Cs g 4 216 -0.528819 1 Cs g 2 - 210 0.516077 1 Cs g -4 217 0.265145 1 Cs g 3 - 215 0.180745 1 Cs g 1 214 -0.137977 1 Cs g 0 - 213 0.128863 1 Cs g -1 212 0.121892 1 Cs g -2 - 211 0.111234 1 Cs g -3 - + 213 0.630585 1 Cs g -1 210 0.412045 1 Cs g -4 + 212 0.323406 1 Cs g -2 216 0.323941 1 Cs g 2 + 217 -0.318319 1 Cs g 3 211 0.259888 1 Cs g -3 + 214 0.209767 1 Cs g 0 218 -0.059714 1 Cs g 4 + 215 -0.041505 1 Cs g 1 + Vector 82 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.4D-11, 8.4D-11, 2.0D-11, r^2= 2.9D+00 + MO Center= -6.0D-08, 1.2D-07, 1.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.893464 1 Cs g 3 210 -0.365524 1 Cs g -4 - 211 -0.228415 1 Cs g -3 215 -0.063997 1 Cs g 1 - 216 0.053605 1 Cs g 2 212 -0.040428 1 Cs g -2 - 213 0.037467 1 Cs g -1 218 0.032267 1 Cs g 4 - + 218 0.477400 1 Cs g 4 216 0.417264 1 Cs g 2 + 213 -0.378375 1 Cs g -1 210 0.349878 1 Cs g -4 + 214 0.307018 1 Cs g 0 211 -0.284341 1 Cs g -3 + 212 0.265000 1 Cs g -2 217 0.262940 1 Cs g 3 + 215 0.114159 1 Cs g 1 + Vector 83 Occ=0.000000D+00 E= 1.501296D+00 - MO Center= 2.0D-10, -4.1D-10, 2.9D-12, r^2= 4.7D+00 + MO Center= 9.2D-08, -1.3D-07, -5.9D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 7.556190 1 Cs s 25 -6.846203 1 Cs s 27 -5.655994 1 Cs s 24 3.404328 1 Cs s - 28 3.413190 1 Cs s 29 -1.848753 1 Cs s + 28 3.413190 1 Cs s 29 -1.848754 1 Cs s 30 0.846967 1 Cs s 21 -0.718215 1 Cs s 23 -0.604139 1 Cs s 22 0.432261 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 3.5D-08, -8.3D-08, 1.2D-08, r^2= 2.7D+00 + + Vector 84 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 8.2D-05, -7.8D-05, -5.1D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.506582 1 Cs d -1 159 -1.272828 1 Cs d -1 - 157 1.044248 1 Cs d 2 162 -0.882227 1 Cs d 2 - 164 0.663670 1 Cs d -1 149 -0.505724 1 Cs d -1 - 167 0.460005 1 Cs d 2 152 -0.350529 1 Cs d 2 - 153 -0.305385 1 Cs d -2 158 0.258003 1 Cs d -2 - - Vector 85 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 2.6D-08, -6.9D-08, -9.9D-09, r^2= 2.7D+00 + 156 1.493074 1 Cs d 1 161 -1.261416 1 Cs d 1 + 154 0.747248 1 Cs d -1 166 0.657719 1 Cs d 1 + 159 -0.631308 1 Cs d -1 153 -0.614364 1 Cs d -2 + 158 0.519042 1 Cs d -2 151 -0.501190 1 Cs d 1 + 157 0.496936 1 Cs d 2 162 -0.419834 1 Cs d 2 + + Vector 85 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 1.0D-04, -2.4D-04, -3.0D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.236751 1 Cs d 1 161 -1.044863 1 Cs d 1 - 155 0.871104 1 Cs d 0 157 0.853368 1 Cs d 2 - 160 -0.735948 1 Cs d 0 162 -0.720963 1 Cs d 2 - 154 -0.677625 1 Cs d -1 159 0.572488 1 Cs d -1 - 166 0.544806 1 Cs d 1 151 -0.415148 1 Cs d 1 - - Vector 86 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 4.5D-08, -7.6D-08, -1.1D-08, r^2= 2.7D+00 + 154 1.317202 1 Cs d -1 159 -1.112831 1 Cs d -1 + 157 -1.094686 1 Cs d 2 162 0.924840 1 Cs d 2 + 153 0.732520 1 Cs d -2 158 -0.618866 1 Cs d -2 + 164 0.580245 1 Cs d -1 167 -0.482224 1 Cs d 2 + 149 -0.442153 1 Cs d -1 152 0.367460 1 Cs d 2 + + Vector 86 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= -6.1D-04, -7.0D-04, -5.5D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.111431 1 Cs d -2 157 1.091479 1 Cs d 2 - 158 -0.938987 1 Cs d -2 156 -0.919294 1 Cs d 1 - 162 -0.922130 1 Cs d 2 161 0.776661 1 Cs d 1 - 163 0.489600 1 Cs d -2 167 0.480811 1 Cs d 2 - 154 -0.448429 1 Cs d -1 166 -0.404961 1 Cs d 1 - - Vector 87 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 3.4D-08, -7.1D-08, 1.8D-08, r^2= 2.7D+00 + 155 1.790291 1 Cs d 0 160 -1.512518 1 Cs d 0 + 165 0.788647 1 Cs d 0 150 -0.600958 1 Cs d 0 + 157 0.324604 1 Cs d 2 170 -0.289823 1 Cs d 0 + 153 0.273090 1 Cs d -2 162 -0.274240 1 Cs d 2 + 154 0.233873 1 Cs d -1 158 -0.230719 1 Cs d -2 + + Vector 87 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 6.6D-05, -7.1D-05, -2.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.319452 1 Cs d -2 158 -1.114732 1 Cs d -2 - 156 0.992450 1 Cs d 1 161 -0.838466 1 Cs d 1 - 155 -0.662714 1 Cs d 0 163 0.581236 1 Cs d -2 - 160 0.559890 1 Cs d 0 148 -0.442909 1 Cs d -2 - 166 0.437187 1 Cs d 1 154 0.410178 1 Cs d -1 - - Vector 88 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 4.6D-08, -6.4D-08, -7.0D-09, r^2= 2.7D+00 + 153 1.316062 1 Cs d -2 157 1.216091 1 Cs d 2 + 158 -1.111868 1 Cs d -2 162 -1.027408 1 Cs d 2 + 163 0.579743 1 Cs d -2 167 0.535704 1 Cs d 2 + 155 -0.446898 1 Cs d 0 148 -0.441771 1 Cs d -2 + 152 -0.408213 1 Cs d 2 160 0.377559 1 Cs d 0 + + Vector 88 Occ=0.000000D+00 E= 1.582699D+00 + MO Center= 5.0D-05, -5.9D-05, -1.8D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.506920 1 Cs d 0 160 -1.273114 1 Cs d 0 - 165 0.663819 1 Cs d 0 153 0.637414 1 Cs d -2 - 154 0.615504 1 Cs d -1 157 -0.568621 1 Cs d 2 - 158 -0.538516 1 Cs d -2 159 -0.520005 1 Cs d -1 - 150 -0.505837 1 Cs d 0 162 0.480396 1 Cs d 2 - + 156 -1.098317 1 Cs d 1 154 1.032804 1 Cs d -1 + 161 0.927908 1 Cs d 1 153 -0.869780 1 Cs d -2 + 159 -0.872559 1 Cs d -1 158 0.734829 1 Cs d -2 + 157 0.669041 1 Cs d 2 162 -0.565235 1 Cs d 2 + 166 -0.483824 1 Cs d 1 164 0.454964 1 Cs d -1 + Vector 89 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -3.4D-08, 4.6D-08, 8.7D-09, r^2= 2.0D+00 + MO Center= 5.2D-04, 7.7D-04, 8.9D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.731596 1 Cs f -3 180 -0.639989 1 Cs f -3 - 189 -0.516656 1 Cs f -1 188 0.488192 1 Cs f -2 - 182 0.451963 1 Cs f -1 181 -0.427063 1 Cs f -2 - 190 -0.416671 1 Cs f 0 183 0.364498 1 Cs f 0 - 194 -0.284763 1 Cs f -3 193 -0.250073 1 Cs f 3 - + 192 0.778035 1 Cs f 2 185 -0.680613 1 Cs f 2 + 187 0.534435 1 Cs f -3 180 -0.467515 1 Cs f -3 + 189 -0.411334 1 Cs f -1 182 0.359829 1 Cs f -1 + 191 0.317239 1 Cs f 1 190 -0.313185 1 Cs f 0 + 199 -0.302839 1 Cs f 2 188 -0.283290 1 Cs f -2 + Vector 90 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.4D-08, 1.4D-08, -1.3D-08, r^2= 2.0D+00 + MO Center= 2.0D-06, 1.2D-04, -4.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.856942 1 Cs f 0 183 -0.749640 1 Cs f 0 - 187 0.472720 1 Cs f -3 192 -0.420858 1 Cs f 2 - 180 -0.413528 1 Cs f -3 185 0.368160 1 Cs f 2 - 197 -0.333552 1 Cs f 0 189 -0.327402 1 Cs f -1 - 182 0.286406 1 Cs f -1 193 -0.248243 1 Cs f 3 - + 193 0.828987 1 Cs f 3 186 -0.725185 1 Cs f 3 + 189 -0.518063 1 Cs f -1 190 0.455587 1 Cs f 0 + 182 0.453193 1 Cs f -1 187 -0.437803 1 Cs f -3 + 183 -0.398541 1 Cs f 0 180 0.382984 1 Cs f -3 + 200 -0.322671 1 Cs f 3 179 -0.231183 1 Cs f 3 + Vector 91 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -1.6D-08, 9.2D-08, 8.1D-09, r^2= 2.0D+00 + MO Center= -5.1D-05, 6.5D-05, 4.5D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.835362 1 Cs f -1 182 -0.730762 1 Cs f -1 - 187 0.706875 1 Cs f -3 180 -0.618363 1 Cs f -3 - 196 -0.325152 1 Cs f -1 192 0.307366 1 Cs f 2 - 194 -0.275141 1 Cs f -3 185 -0.268879 1 Cs f 2 - 175 -0.232961 1 Cs f -1 173 -0.197129 1 Cs f -3 - + 188 0.892113 1 Cs f -2 181 -0.780407 1 Cs f -2 + 191 -0.471274 1 Cs f 1 187 0.459379 1 Cs f -3 + 184 0.412264 1 Cs f 1 180 -0.401858 1 Cs f -3 + 195 -0.347242 1 Cs f -2 193 0.320903 1 Cs f 3 + 186 -0.280721 1 Cs f 3 174 -0.248787 1 Cs f -2 + Vector 92 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.5D-08, 6.0D-08, 6.4D-10, r^2= 2.0D+00 + MO Center= -5.0D-05, 8.1D-05, 1.6D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.737575 1 Cs f 3 186 -0.645219 1 Cs f 3 - 191 0.622247 1 Cs f 1 188 0.609902 1 Cs f -2 - 184 -0.544333 1 Cs f 1 181 -0.533533 1 Cs f -2 - 200 -0.287090 1 Cs f 3 198 -0.242201 1 Cs f 1 - 195 -0.237395 1 Cs f -2 192 -0.215632 1 Cs f 2 - + 189 0.701124 1 Cs f -1 193 0.619288 1 Cs f 3 + 182 -0.613333 1 Cs f -1 186 -0.541744 1 Cs f 3 + 191 0.492299 1 Cs f 1 190 -0.461787 1 Cs f 0 + 184 -0.430656 1 Cs f 1 183 0.403964 1 Cs f 0 + 196 -0.272903 1 Cs f -1 200 -0.241049 1 Cs f 3 + Vector 93 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -4.6D-08, 9.5D-09, 1.3D-08, r^2= 2.0D+00 + MO Center= -7.5D-05, 3.8D-05, 6.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.950175 1 Cs f 1 184 -0.831198 1 Cs f 1 - 193 -0.499399 1 Cs f 3 186 0.436867 1 Cs f 3 - 198 -0.369842 1 Cs f 1 190 -0.279301 1 Cs f 0 - 188 -0.274264 1 Cs f -2 177 -0.264979 1 Cs f 1 - 183 0.244328 1 Cs f 0 181 0.239922 1 Cs f -2 - + 188 0.675476 1 Cs f -2 191 0.651531 1 Cs f 1 + 181 -0.590896 1 Cs f -2 184 -0.569950 1 Cs f 1 + 193 -0.396964 1 Cs f 3 187 -0.379293 1 Cs f -3 + 186 0.347259 1 Cs f 3 180 0.331800 1 Cs f -3 + 192 0.330489 1 Cs f 2 185 -0.289107 1 Cs f 2 + Vector 94 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.0D-08, 8.7D-08, -9.4D-09, r^2= 2.0D+00 + MO Center= 4.1D-06, 5.3D-05, 1.1D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.899364 1 Cs f 2 185 -0.786750 1 Cs f 2 - 190 0.602687 1 Cs f 0 183 -0.527222 1 Cs f 0 - 199 -0.350064 1 Cs f 2 188 0.328981 1 Cs f -2 - 181 -0.287787 1 Cs f -2 187 -0.266160 1 Cs f -3 - 178 -0.250809 1 Cs f 2 197 -0.234587 1 Cs f 0 - + 192 0.728933 1 Cs f 2 185 -0.637660 1 Cs f 2 + 189 0.601442 1 Cs f -1 190 0.555231 1 Cs f 0 + 182 -0.526132 1 Cs f -1 183 -0.485708 1 Cs f 0 + 191 -0.388852 1 Cs f 1 184 0.340162 1 Cs f 1 + 199 -0.283727 1 Cs f 2 196 -0.234103 1 Cs f -1 + Vector 95 Occ=0.000000D+00 E= 1.583036D+00 - MO Center= -2.2D-08, 5.6D-08, -1.0D-08, r^2= 2.0D+00 + MO Center= -4.5D-05, 2.8D-05, 1.6D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.719111 1 Cs f -2 193 -0.644068 1 Cs f 3 - 181 -0.629068 1 Cs f -2 186 0.563421 1 Cs f 3 - 189 0.515036 1 Cs f -1 182 -0.450545 1 Cs f -1 - 192 -0.364846 1 Cs f 2 185 0.319162 1 Cs f 2 - 195 -0.279904 1 Cs f -2 200 0.250694 1 Cs f 3 - + 187 0.718129 1 Cs f -3 190 0.690946 1 Cs f 0 + 180 -0.628208 1 Cs f -3 183 -0.604429 1 Cs f 0 + 191 0.469036 1 Cs f 1 184 -0.410305 1 Cs f 1 + 192 -0.342749 1 Cs f 2 185 0.299832 1 Cs f 2 + 194 -0.279521 1 Cs f -3 197 -0.268941 1 Cs f 0 + Vector 96 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= 9.9D-12, 9.4D-12, 1.1D-11, r^2= 3.2D+00 + MO Center= -6.9D-08, 4.2D-08, -5.7D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.523775 1 Cs px 85 -2.421751 1 Cs pz - 80 2.326772 1 Cs px 82 2.232713 1 Cs pz - 86 1.707202 1 Cs px 88 1.638188 1 Cs pz - 84 -1.380694 1 Cs py 81 1.272919 1 Cs py - 77 -0.984254 1 Cs px 79 -0.944466 1 Cs pz - + 83 -2.565221 1 Cs px 80 2.364983 1 Cs px + 85 -2.359124 1 Cs pz 82 2.174974 1 Cs pz + 86 1.735238 1 Cs px 88 1.595824 1 Cs pz + 84 1.412379 1 Cs py 81 -1.302130 1 Cs py + 77 -1.000418 1 Cs px 87 -0.955400 1 Cs py + Vector 97 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= 3.0D-11, 2.5D-11, -4.6D-11, r^2= 3.2D+00 + MO Center= -6.9D-08, -1.3D-08, 7.1D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.869803 1 Cs pz 82 2.645790 1 Cs pz - 83 1.994007 1 Cs px 88 1.941272 1 Cs pz - 80 -1.838357 1 Cs px 84 1.388813 1 Cs py - 86 -1.348842 1 Cs px 81 -1.280404 1 Cs py - 79 -1.119203 1 Cs pz 91 -1.058433 1 Cs pz - + 83 -2.651689 1 Cs px 85 2.633422 1 Cs pz + 80 2.444702 1 Cs px 82 -2.427861 1 Cs pz + 86 1.793729 1 Cs px 88 -1.781373 1 Cs pz + 77 -1.034140 1 Cs px 79 1.027016 1 Cs pz + 89 -0.977989 1 Cs px 91 0.971251 1 Cs pz + Vector 98 Occ=0.000000D+00 E= 1.860881D+00 - MO Center= -2.5D-10, 4.2D-10, 2.6D-11, r^2= 3.2D+00 + MO Center= 3.5D-08, 1.3D-07, 4.8D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -3.210221 1 Cs py 81 2.959635 1 Cs py - 87 2.171547 1 Cs py 83 1.948110 1 Cs px - 80 -1.796043 1 Cs px 86 -1.317794 1 Cs px - 78 -1.251963 1 Cs py 90 -1.183985 1 Cs py - 77 0.759749 1 Cs px 89 0.718496 1 Cs px - + 84 -3.459994 1 Cs py 81 3.189911 1 Cs py + 87 2.340505 1 Cs py 78 -1.349373 1 Cs py + 85 -1.280726 1 Cs pz 90 -1.276105 1 Cs py + 82 1.180754 1 Cs pz 88 0.866344 1 Cs pz + 83 -0.727201 1 Cs px 80 0.670437 1 Cs px + Vector 99 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 6.0D-13, -1.1D-11, 6.9D-12, r^2= 1.3D+00 + MO Center= -1.6D-09, -8.0D-09, 3.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.997818 1 Cs f -1 185 0.905693 1 Cs f 2 - 175 -0.845052 1 Cs f -1 178 -0.767031 1 Cs f 2 - 189 -0.539027 1 Cs f -1 180 -0.495213 1 Cs f -3 - 192 -0.489260 1 Cs f 2 173 0.419396 1 Cs f -3 - 184 -0.407849 1 Cs f 1 181 0.369715 1 Cs f -2 - + 182 1.111233 1 Cs f -1 175 -0.941103 1 Cs f -1 + 181 -0.729524 1 Cs f -2 180 0.702568 1 Cs f -3 + 174 0.617833 1 Cs f -2 189 -0.600294 1 Cs f -1 + 173 -0.595005 1 Cs f -3 183 -0.430394 1 Cs f 0 + 188 0.394093 1 Cs f -2 187 -0.379531 1 Cs f -3 + Vector 100 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 8.7D-12, -1.0D-11, 2.5D-12, r^2= 1.3D+00 + MO Center= -1.4D-09, -1.6D-09, 4.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.161079 1 Cs f 0 176 -0.983318 1 Cs f 0 - 180 0.799282 1 Cs f -3 181 0.728143 1 Cs f -2 - 173 -0.676911 1 Cs f -3 190 -0.627221 1 Cs f 0 - 174 -0.616664 1 Cs f -2 187 -0.431776 1 Cs f -3 - 188 -0.393347 1 Cs f -2 197 0.207968 1 Cs f 0 - + 186 1.252756 1 Cs f 3 179 -1.060958 1 Cs f 3 + 193 -0.676745 1 Cs f 3 185 -0.599148 1 Cs f 2 + 178 0.507418 1 Cs f 2 182 -0.491921 1 Cs f -1 + 183 0.451896 1 Cs f 0 175 0.416608 1 Cs f -1 + 181 -0.405129 1 Cs f -2 176 -0.382711 1 Cs f 0 + Vector 101 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 3.5D-12, -6.9D-12, -5.6D-12, r^2= 1.3D+00 + MO Center= -5.8D-10, -2.5D-09, -5.6D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.923989 1 Cs f 2 178 -0.782526 1 Cs f 2 - 184 0.729698 1 Cs f 1 181 -0.722096 1 Cs f -2 - 186 -0.638949 1 Cs f 3 177 -0.617981 1 Cs f 1 - 174 0.611543 1 Cs f -2 179 0.541126 1 Cs f 3 - 192 -0.499144 1 Cs f 2 191 -0.394187 1 Cs f 1 - + 180 1.285300 1 Cs f -3 173 -1.088520 1 Cs f -3 + 187 -0.694326 1 Cs f -3 181 0.639480 1 Cs f -2 + 184 0.559511 1 Cs f 1 174 -0.541575 1 Cs f -2 + 177 -0.473850 1 Cs f 1 182 -0.347900 1 Cs f -1 + 188 -0.345450 1 Cs f -2 191 -0.302251 1 Cs f 1 + Vector 102 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 2.9D-12, -5.7D-12, -1.0D-12, r^2= 1.3D+00 + MO Center= 6.9D-11, -1.4D-09, 3.7D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 0.890622 1 Cs f -2 183 -0.841774 1 Cs f 0 - 174 -0.754267 1 Cs f -2 176 0.712898 1 Cs f 0 - 182 -0.562151 1 Cs f -1 188 -0.481119 1 Cs f -2 - 175 0.476086 1 Cs f -1 185 0.461107 1 Cs f 2 - 180 0.455384 1 Cs f -3 190 0.454731 1 Cs f 0 - + 183 0.915719 1 Cs f 0 176 -0.775522 1 Cs f 0 + 180 0.604839 1 Cs f -3 185 0.601879 1 Cs f 2 + 181 -0.577087 1 Cs f -2 184 -0.559057 1 Cs f 1 + 173 -0.512238 1 Cs f -3 178 -0.509731 1 Cs f 2 + 190 -0.494676 1 Cs f 0 174 0.488734 1 Cs f -2 + Vector 103 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 5.3D-12, -1.0D-11, 8.0D-13, r^2= 1.3D+00 + MO Center= -4.7D-12, -1.1D-09, 1.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 -0.993261 1 Cs f 1 180 0.931516 1 Cs f -3 - 177 0.841192 1 Cs f 1 173 -0.788900 1 Cs f -3 - 181 -0.730806 1 Cs f -2 174 0.618919 1 Cs f -2 - 191 0.536565 1 Cs f 1 187 -0.503210 1 Cs f -3 - 188 0.394785 1 Cs f -2 182 0.349105 1 Cs f -1 - + 185 1.319974 1 Cs f 2 178 -1.117885 1 Cs f 2 + 186 0.721940 1 Cs f 3 192 -0.713057 1 Cs f 2 + 179 -0.611411 1 Cs f 3 184 0.399078 1 Cs f 1 + 193 -0.389996 1 Cs f 3 183 -0.360290 1 Cs f 0 + 177 -0.337979 1 Cs f 1 176 0.305129 1 Cs f 0 + Vector 104 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 5.6D-12, -1.2D-11, -2.4D-12, r^2= 1.3D+00 + MO Center= -6.8D-09, 1.9D-09, -1.0D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.345425 1 Cs f 3 179 -1.139440 1 Cs f 3 - 185 0.802864 1 Cs f 2 193 -0.726806 1 Cs f 3 - 178 -0.679945 1 Cs f 2 192 -0.433712 1 Cs f 2 - 200 0.240987 1 Cs f 3 180 0.225919 1 Cs f -3 - 173 -0.191330 1 Cs f -3 182 -0.155547 1 Cs f -1 - - Vector 105 Occ=0.000000D+00 E= 3.467109D+00 - MO Center= 4.1D-12, -1.3D-11, 3.6D-12, r^2= 1.3D+00 + 184 1.039847 1 Cs f 1 183 0.988251 1 Cs f 0 + 177 -0.880646 1 Cs f 1 176 -0.836949 1 Cs f 0 + 182 0.699318 1 Cs f -1 175 -0.592252 1 Cs f -1 + 191 -0.561731 1 Cs f 1 190 -0.533858 1 Cs f 0 + 189 -0.377775 1 Cs f -1 198 0.186253 1 Cs f 1 + + Vector 105 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -3.2D-09, -5.4D-09, -9.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.978479 1 Cs f -1 175 -0.828673 1 Cs f -1 - 184 0.823050 1 Cs f 1 177 -0.697041 1 Cs f 1 - 180 0.678656 1 Cs f -3 183 -0.626420 1 Cs f 0 - 173 -0.574753 1 Cs f -3 176 0.530515 1 Cs f 0 - 189 -0.528579 1 Cs f -1 191 -0.444616 1 Cs f 1 - + 181 1.058074 1 Cs f -2 174 -0.896082 1 Cs f -2 + 184 -0.797974 1 Cs f 1 177 0.675804 1 Cs f 1 + 182 0.585495 1 Cs f -1 188 -0.571577 1 Cs f -2 + 175 -0.495855 1 Cs f -1 186 0.461508 1 Cs f 3 + 183 0.449533 1 Cs f 0 191 0.431070 1 Cs f 1 + Vector 106 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.6D-13, 2.1D-12, 1.5D-13, r^2= 5.0D-01 + MO Center= 1.9D-10, 1.5D-09, 8.2D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.684315 1 Cs g -3 204 0.534814 1 Cs g -1 - 207 0.428315 1 Cs g 2 209 0.217446 1 Cs g 4 - 201 0.129536 1 Cs g -4 211 -0.100562 1 Cs g -3 - 206 0.084832 1 Cs g 1 205 0.078315 1 Cs g 0 - 213 -0.078593 1 Cs g -1 216 -0.062942 1 Cs g 2 - + 207 0.559092 1 Cs g 2 204 0.537499 1 Cs g -1 + 206 -0.492155 1 Cs g 1 201 -0.267424 1 Cs g -4 + 209 0.230080 1 Cs g 4 208 -0.172255 1 Cs g 3 + 205 0.123373 1 Cs g 0 216 -0.082161 1 Cs g 2 + 213 -0.078987 1 Cs g -1 215 0.072324 1 Cs g 1 + Vector 107 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.2D-13, 1.7D-12, -9.1D-14, r^2= 5.0D-01 + MO Center= 1.2D-10, 1.9D-09, 1.4D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.857086 1 Cs g -4 207 -0.292716 1 Cs g 2 - 209 0.285856 1 Cs g 4 206 -0.260158 1 Cs g 1 - 204 -0.154184 1 Cs g -1 210 -0.125952 1 Cs g -4 - 203 0.118061 1 Cs g -2 202 0.090958 1 Cs g -3 - 216 0.043016 1 Cs g 2 218 -0.042007 1 Cs g 4 - + 202 0.700177 1 Cs g -3 206 0.476900 1 Cs g 1 + 204 0.393737 1 Cs g -1 203 0.357735 1 Cs g -2 + 211 -0.102893 1 Cs g -3 208 -0.071088 1 Cs g 3 + 215 -0.070082 1 Cs g 1 209 0.067414 1 Cs g 4 + 201 0.057807 1 Cs g -4 213 -0.057861 1 Cs g -1 + Vector 108 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.7D-13, 5.7D-13, 5.0D-13, r^2= 5.0D-01 + MO Center= -1.5D-09, 2.6D-09, 5.0D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.853664 1 Cs g 0 204 0.327363 1 Cs g -1 - 207 -0.322005 1 Cs g 2 208 -0.189542 1 Cs g 3 - 209 -0.144490 1 Cs g 4 214 -0.125449 1 Cs g 0 - 202 -0.106219 1 Cs g -3 203 0.093655 1 Cs g -2 - 213 -0.048107 1 Cs g -1 216 0.047320 1 Cs g 2 - + 209 0.779046 1 Cs g 4 201 -0.478659 1 Cs g -4 + 204 -0.305920 1 Cs g -1 202 0.176313 1 Cs g -3 + 207 -0.147805 1 Cs g 2 203 -0.137791 1 Cs g -2 + 218 -0.114483 1 Cs g 4 205 -0.083189 1 Cs g 0 + 208 0.074543 1 Cs g 3 210 0.070341 1 Cs g -4 + Vector 109 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -6.7D-13, 1.4D-12, 2.4D-13, r^2= 5.0D-01 + MO Center= 6.7D-10, 1.9D-09, 1.2D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.600327 1 Cs g -1 208 0.485533 1 Cs g 3 - 207 -0.382595 1 Cs g 2 203 -0.323519 1 Cs g -2 - 206 -0.243429 1 Cs g 1 205 -0.236975 1 Cs g 0 - 202 -0.199642 1 Cs g -3 209 0.088256 1 Cs g 4 - 213 -0.088220 1 Cs g -1 201 -0.080696 1 Cs g -4 - + 205 0.695021 1 Cs g 0 203 -0.404214 1 Cs g -2 + 206 0.303924 1 Cs g 1 201 -0.299500 1 Cs g -4 + 207 0.267110 1 Cs g 2 209 -0.246299 1 Cs g 4 + 202 0.170711 1 Cs g -3 208 0.117060 1 Cs g 3 + 204 -0.115671 1 Cs g -1 214 -0.102136 1 Cs g 0 + Vector 110 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -7.9D-13, 1.2D-12, 9.4D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, 1.8D-09, 3.3D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.688631 1 Cs g 3 203 0.392473 1 Cs g -2 - 205 0.316088 1 Cs g 0 206 -0.288524 1 Cs g 1 - 204 -0.269923 1 Cs g -1 201 -0.248185 1 Cs g -4 - 209 0.181506 1 Cs g 4 202 0.152860 1 Cs g -3 - 207 0.120748 1 Cs g 2 217 -0.101197 1 Cs g 3 - + 208 0.849718 1 Cs g 3 206 -0.305318 1 Cs g 1 + 202 0.297333 1 Cs g -3 205 -0.225245 1 Cs g 0 + 209 -0.178002 1 Cs g 4 217 -0.124869 1 Cs g 3 + 203 -0.112925 1 Cs g -2 204 0.108852 1 Cs g -1 + 201 -0.077887 1 Cs g -4 215 0.044868 1 Cs g 1 + Vector 111 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.8D-13, 1.2D-12, 3.9D-14, r^2= 5.0D-01 + MO Center= -2.2D-09, 1.5D-09, -8.0D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.559882 1 Cs g -3 203 -0.530439 1 Cs g -2 - 209 -0.408981 1 Cs g 4 204 -0.336397 1 Cs g -1 - 207 -0.325296 1 Cs g 2 208 0.157962 1 Cs g 3 - 205 0.100363 1 Cs g 0 211 -0.082277 1 Cs g -3 - 212 0.077950 1 Cs g -2 218 0.060101 1 Cs g 4 - + 206 -0.509990 1 Cs g 1 205 0.503718 1 Cs g 0 + 201 0.428243 1 Cs g -4 202 0.395585 1 Cs g -3 + 204 -0.264771 1 Cs g -1 207 -0.188335 1 Cs g 2 + 203 0.170137 1 Cs g -2 209 0.157802 1 Cs g 4 + 215 0.074945 1 Cs g 1 214 -0.074023 1 Cs g 0 + Vector 112 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -8.2D-13, 1.9D-12, -1.4D-13, r^2= 5.0D-01 + MO Center= -2.9D-09, 5.4D-09, -9.6D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.719524 1 Cs g 4 203 -0.440847 1 Cs g -2 - 208 -0.295342 1 Cs g 3 201 -0.292649 1 Cs g -4 - 206 -0.240865 1 Cs g 1 204 -0.204439 1 Cs g -1 - 205 0.172361 1 Cs g 0 218 -0.105737 1 Cs g 4 - 212 0.064784 1 Cs g -2 207 -0.047934 1 Cs g 2 - + 201 0.649811 1 Cs g -4 203 -0.523458 1 Cs g -2 + 209 0.388426 1 Cs g 4 207 0.308035 1 Cs g 2 + 206 0.194901 1 Cs g 1 204 0.126033 1 Cs g -1 + 208 0.115450 1 Cs g 3 210 -0.095492 1 Cs g -4 + 205 -0.081600 1 Cs g 0 212 0.076924 1 Cs g -2 + Vector 113 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -2.4D-13, 1.1D-12, -5.7D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, 2.0D-09, 2.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.612061 1 Cs g 2 203 -0.467702 1 Cs g -2 - 202 -0.352905 1 Cs g -3 201 0.292948 1 Cs g -4 - 206 -0.269684 1 Cs g 1 205 0.250361 1 Cs g 0 - 209 -0.225617 1 Cs g 4 208 0.157264 1 Cs g 3 - 216 -0.089944 1 Cs g 2 212 0.068730 1 Cs g -2 - + 207 -0.620725 1 Cs g 2 204 0.589450 1 Cs g -1 + 205 0.363632 1 Cs g 0 202 -0.286641 1 Cs g -3 + 209 0.177681 1 Cs g 4 208 0.165385 1 Cs g 3 + 216 0.091218 1 Cs g 2 213 -0.086622 1 Cs g -1 + 203 -0.083228 1 Cs g -2 206 0.060746 1 Cs g 1 + Vector 114 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -5.3D-13, 1.0D-12, 2.9D-13, r^2= 5.0D-01 + MO Center= -1.2D-09, 2.4D-09, 1.4D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.817620 1 Cs g 1 208 0.364562 1 Cs g 3 - 209 0.300432 1 Cs g 4 203 -0.198311 1 Cs g -2 - 202 -0.166354 1 Cs g -3 201 0.158059 1 Cs g -4 - 205 0.152545 1 Cs g 0 215 -0.120152 1 Cs g 1 - 204 -0.097959 1 Cs g -1 217 -0.053574 1 Cs g 3 - + 203 0.616790 1 Cs g -2 208 0.443213 1 Cs g 3 + 202 -0.371463 1 Cs g -3 207 0.308193 1 Cs g 2 + 205 0.255716 1 Cs g 0 206 0.238755 1 Cs g 1 + 209 0.229483 1 Cs g 4 204 -0.143394 1 Cs g -1 + 201 0.106285 1 Cs g -4 212 -0.090639 1 Cs g -2 + Vector 115 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -9.0D-12, 2.0D-11, -6.4D-12, r^2= 9.2D-01 + MO Center= -3.8D-09, 6.4D-09, 1.3D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.773293 1 Cs d 0 149 -1.400009 1 Cs d -1 - 151 1.318194 1 Cs d 1 145 -1.160024 1 Cs d 0 - 152 -1.147048 1 Cs d 2 155 -1.136027 1 Cs d 0 - 144 0.915835 1 Cs d -1 154 0.896889 1 Cs d -1 - 146 -0.862315 1 Cs d 1 156 -0.844476 1 Cs d 1 - + 148 1.925213 1 Cs d -2 149 1.768056 1 Cs d -1 + 143 -1.259404 1 Cs d -2 153 -1.233351 1 Cs d -2 + 144 -1.156598 1 Cs d -1 154 -1.132672 1 Cs d -1 + 150 -0.718658 1 Cs d 0 151 0.697850 1 Cs d 1 + 152 0.608384 1 Cs d 2 158 0.526901 1 Cs d -2 + Vector 116 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.1D-11, 2.8D-11, 4.4D-12, r^2= 9.2D-01 + MO Center= -1.6D-09, 1.3D-08, -3.1D-10, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.369713 1 Cs d -1 144 -1.550180 1 Cs d -1 - 154 -1.518112 1 Cs d -1 148 -0.998158 1 Cs d -2 - 151 0.777267 1 Cs d 1 150 0.737719 1 Cs d 0 - 152 -0.667703 1 Cs d 2 143 0.652959 1 Cs d -2 - 159 0.648554 1 Cs d -1 153 0.639451 1 Cs d -2 - + 150 2.494882 1 Cs d 0 145 -1.632061 1 Cs d 0 + 155 -1.598299 1 Cs d 0 148 1.001757 1 Cs d -2 + 151 -0.770203 1 Cs d 1 160 0.682811 1 Cs d 0 + 143 -0.655313 1 Cs d -2 153 -0.641757 1 Cs d -2 + 146 0.503839 1 Cs d 1 156 0.493416 1 Cs d 1 + Vector 117 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.2D-11, 2.2D-11, -8.0D-12, r^2= 9.2D-01 + MO Center= -1.2D-08, 2.0D-08, 1.1D-08, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.137727 1 Cs d 1 148 1.617622 1 Cs d -2 - 146 -1.398424 1 Cs d 1 156 -1.369495 1 Cs d 1 - 143 -1.058190 1 Cs d -2 153 -1.036299 1 Cs d -2 - 150 -0.870563 1 Cs d 0 161 0.585063 1 Cs d 1 - 145 0.569491 1 Cs d 0 155 0.557710 1 Cs d 0 - + 152 2.222804 1 Cs d 2 147 -1.454077 1 Cs d 2 + 157 -1.423997 1 Cs d 2 149 -1.405794 1 Cs d -1 + 144 0.919620 1 Cs d -1 154 0.900596 1 Cs d -1 + 148 0.876847 1 Cs d -2 151 -0.717184 1 Cs d 1 + 162 0.608347 1 Cs d 2 143 -0.573601 1 Cs d -2 + Vector 118 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.1D-11, 2.9D-11, 2.5D-12, r^2= 9.2D-01 + MO Center= -3.9D-09, 4.7D-09, 1.2D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.306312 1 Cs d 2 147 -1.508705 1 Cs d 2 - 157 -1.477495 1 Cs d 2 148 -1.363371 1 Cs d -2 - 143 0.891867 1 Cs d -2 153 0.873418 1 Cs d -2 - 151 0.860419 1 Cs d 1 162 0.631202 1 Cs d 2 - 146 -0.562855 1 Cs d 1 156 -0.551211 1 Cs d 1 - + 149 1.672092 1 Cs d -1 151 -1.626971 1 Cs d 1 + 148 -1.292693 1 Cs d -2 144 -1.093822 1 Cs d -1 + 154 -1.071194 1 Cs d -1 146 1.064306 1 Cs d 1 + 152 1.044044 1 Cs d 2 156 1.042289 1 Cs d 1 + 143 0.845633 1 Cs d -2 153 0.828139 1 Cs d -2 + Vector 119 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -1.5D-11, 3.1D-11, -1.7D-12, r^2= 9.2D-01 + MO Center= -5.5D-09, 6.2D-09, 5.2D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.893374 1 Cs d 0 148 1.638946 1 Cs d -2 - 145 -1.238577 1 Cs d 0 155 -1.212955 1 Cs d 0 - 143 -1.072139 1 Cs d -2 153 -1.049960 1 Cs d -2 - 152 0.994907 1 Cs d 2 151 -0.744368 1 Cs d 1 - 147 -0.650832 1 Cs d 2 157 -0.637369 1 Cs d 2 - - Vector 120 Occ=0.000000D+00 E= 6.273760D+00 - MO Center= 3.3D-11, -6.1D-11, -6.0D-12, r^2= 1.3D+00 + 151 1.991097 1 Cs d 1 146 -1.302503 1 Cs d 1 + 156 -1.275559 1 Cs d 1 152 1.254702 1 Cs d 2 + 150 1.207216 1 Cs d 0 148 -1.027709 1 Cs d -2 + 147 -0.820780 1 Cs d 2 157 -0.803801 1 Cs d 2 + 145 -0.789717 1 Cs d 0 155 -0.773380 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 6.273759D+00 + MO Center= 7.7D-09, -1.5D-08, -5.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.032108 1 Cs s 23 -9.793410 1 Cs s @@ -1830,89 +1834,89 @@ task dft 22 4.234548 1 Cs s 27 -2.715392 1 Cs s 28 1.556431 1 Cs s 29 -0.848596 1 Cs s 21 -0.793670 1 Cs s 20 0.729283 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= 1.6D-11, 4.3D-11, -1.9D-11, r^2= 9.5D-01 + MO Center= -8.4D-09, 3.8D-09, -3.7D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.703187 1 Cs py 75 -3.995961 1 Cs py - 81 -3.170220 1 Cs py 79 -2.143970 1 Cs pz - 76 1.821578 1 Cs pz 84 1.828274 1 Cs py - 77 1.733403 1 Cs px 74 -1.472748 1 Cs px - 82 1.445160 1 Cs pz 72 1.349888 1 Cs py - + 79 3.727788 1 Cs pz 77 3.612807 1 Cs px + 76 -3.167235 1 Cs pz 74 -3.069543 1 Cs px + 82 -2.512745 1 Cs pz 80 -2.435241 1 Cs px + 78 -1.665077 1 Cs py 85 1.449106 1 Cs pz + 75 1.414697 1 Cs py 83 1.404409 1 Cs px + Vector 122 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -1.6D-11, 2.6D-11, 4.5D-11, r^2= 9.5D-01 + MO Center= -3.7D-09, 1.9D-08, 1.1D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 4.512261 1 Cs pz 76 -3.833745 1 Cs pz - 82 -3.041525 1 Cs pz 78 2.631912 1 Cs py - 75 -2.236147 1 Cs py 81 -1.774061 1 Cs py - 85 1.754055 1 Cs pz 77 -1.560064 1 Cs px - 74 1.325475 1 Cs px 73 1.295089 1 Cs pz - + 78 4.610591 1 Cs py 75 -3.917289 1 Cs py + 81 -3.107805 1 Cs py 79 2.805530 1 Cs pz + 76 -2.383658 1 Cs pz 82 -1.891089 1 Cs pz + 84 1.792279 1 Cs py 72 1.323311 1 Cs py + 85 1.090596 1 Cs pz 87 -0.977741 1 Cs py + Vector 123 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -4.1D-11, 7.4D-12, -1.8D-11, r^2= 9.5D-01 + MO Center= -3.5D-09, -1.1D-10, 2.4D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.927756 1 Cs px 74 -4.186761 1 Cs px - 80 -3.321592 1 Cs px 79 2.182693 1 Cs pz - 83 1.915570 1 Cs px 76 -1.854478 1 Cs pz - 82 -1.471261 1 Cs pz 71 1.414343 1 Cs px - 86 -1.045001 1 Cs px 85 0.848480 1 Cs pz - + 77 4.009510 1 Cs px 74 -3.406593 1 Cs px + 79 -2.820259 1 Cs pz 80 -2.702641 1 Cs px + 76 2.396172 1 Cs pz 78 2.385630 1 Cs py + 75 -2.026899 1 Cs py 82 1.901017 1 Cs pz + 81 -1.608053 1 Cs py 83 1.558620 1 Cs px + Vector 124 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -1.0D-12, 1.4D-12, -4.3D-14, r^2= 3.4D-01 + MO Center= -3.3D-11, 1.2D-10, -3.1D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.416009 1 Cs d 1 141 -2.903325 1 Cs d 1 - 151 -2.130023 1 Cs d 1 143 -1.137300 1 Cs d -2 - 145 -1.083003 1 Cs d 0 138 0.966611 1 Cs d -2 - 140 0.920463 1 Cs d 0 156 0.884556 1 Cs d 1 - 136 0.848673 1 Cs d 1 148 0.709153 1 Cs d -2 - + 144 2.421558 1 Cs d -1 143 2.144314 1 Cs d -2 + 139 -2.058124 1 Cs d -1 138 -1.822490 1 Cs d -2 + 145 -1.685817 1 Cs d 0 149 -1.509941 1 Cs d -1 + 140 1.432805 1 Cs d 0 148 -1.337069 1 Cs d -2 + 150 1.051176 1 Cs d 0 146 1.008276 1 Cs d 1 + Vector 125 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -7.9D-13, 1.3D-12, -1.5D-13, r^2= 3.4D-01 + MO Center= -8.1D-11, 4.4D-11, 3.8D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 3.420299 1 Cs d 0 140 -2.906972 1 Cs d 0 - 150 -2.132698 1 Cs d 0 147 -1.265880 1 Cs d 2 - 142 1.075894 1 Cs d 2 155 0.885667 1 Cs d 0 - 135 0.849739 1 Cs d 0 146 0.805323 1 Cs d 1 - 152 0.789329 1 Cs d 2 141 -0.684458 1 Cs d 1 - + 144 2.303984 1 Cs d -1 146 -2.212167 1 Cs d 1 + 139 -1.958196 1 Cs d -1 141 1.880159 1 Cs d 1 + 143 -1.472345 1 Cs d -2 149 -1.436629 1 Cs d -1 + 147 1.390897 1 Cs d 2 151 1.379377 1 Cs d 1 + 138 1.251371 1 Cs d -2 142 -1.182148 1 Cs d 2 + Vector 126 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -7.5D-13, 2.2D-12, 2.0D-13, r^2= 3.4D-01 + MO Center= -3.6D-10, 6.4D-10, 5.9D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.514325 1 Cs d 2 144 -2.233146 1 Cs d -1 - 142 -2.136969 1 Cs d 2 139 1.897990 1 Cs d -1 - 152 -1.567786 1 Cs d 2 149 1.392459 1 Cs d -1 - 143 1.258784 1 Cs d -2 138 -1.069862 1 Cs d -2 - 145 1.006670 1 Cs d 0 140 -0.855587 1 Cs d 0 - + 145 2.435428 1 Cs d 0 147 2.128776 1 Cs d 2 + 140 -2.069913 1 Cs d 0 143 1.960411 1 Cs d -2 + 142 -1.809284 1 Cs d 2 138 -1.666187 1 Cs d -2 + 150 -1.518590 1 Cs d 0 152 -1.327380 1 Cs d 2 + 148 -1.222397 1 Cs d -2 155 0.630640 1 Cs d 0 + Vector 127 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -9.1D-13, 2.1D-12, -3.2D-13, r^2= 3.4D-01 + MO Center= 3.6D-09, 4.0D-10, 1.1D-09, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 3.122242 1 Cs d -2 138 -2.653648 1 Cs d -2 - 148 -1.946847 1 Cs d -2 147 -1.932446 1 Cs d 2 - 142 1.642420 1 Cs d 2 152 1.204960 1 Cs d 2 - 153 0.808487 1 Cs d -2 133 0.775689 1 Cs d -2 - 146 0.776061 1 Cs d 1 141 -0.659588 1 Cs d 1 - + 145 2.249614 1 Cs d 0 140 -1.911987 1 Cs d 0 + 144 1.771920 1 Cs d -1 147 -1.688648 1 Cs d 2 + 146 1.542387 1 Cs d 1 139 -1.505986 1 Cs d -1 + 142 1.435211 1 Cs d 2 150 -1.402727 1 Cs d 0 + 141 -1.310901 1 Cs d 1 149 -1.104865 1 Cs d -1 + Vector 128 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -9.6D-13, 2.3D-12, -5.1D-13, r^2= 3.4D-01 + MO Center= -1.8D-10, 1.3D-10, 1.2D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 3.011924 1 Cs d -1 139 -2.559887 1 Cs d -1 - 149 -1.878059 1 Cs d -1 147 1.618487 1 Cs d 2 - 142 -1.375580 1 Cs d 2 143 1.150258 1 Cs d -2 - 152 -1.009194 1 Cs d 2 146 0.993359 1 Cs d 1 - 138 -0.977624 1 Cs d -2 141 -0.844273 1 Cs d 1 - + 146 2.454606 1 Cs d 1 147 2.236697 1 Cs d 2 + 141 -2.086213 1 Cs d 1 142 -1.901008 1 Cs d 2 + 143 -1.679840 1 Cs d -2 151 -1.530548 1 Cs d 1 + 138 1.427725 1 Cs d -2 152 -1.394673 1 Cs d 2 + 148 1.047449 1 Cs d -2 145 -0.685832 1 Cs d 0 + Vector 129 Occ=0.000000D+00 E= 2.408947D+01 - MO Center= 4.6D-11, -6.6D-11, -2.0D-11, r^2= 3.9D-01 + MO Center= 4.5D-09, -1.3D-08, -4.2D-09, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216090 1 Cs s 23 -14.490030 1 Cs s @@ -1920,119 +1924,119 @@ task dft 25 -4.253193 1 Cs s 20 3.393751 1 Cs s 26 2.223966 1 Cs s 27 -1.281998 1 Cs s 19 -0.739559 1 Cs s 28 0.741951 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= 7.5D-12, 8.0D-12, -2.9D-12, r^2= 3.1D-01 + MO Center= 1.1D-09, 1.6D-09, -2.7D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 5.532747 1 Cs py 75 -5.291170 1 Cs py - 71 5.246606 1 Cs px 74 -5.017523 1 Cs px - 78 3.125732 1 Cs py 69 -3.015486 1 Cs py - 77 2.964077 1 Cs px 68 -2.859532 1 Cs px - 73 -2.039355 1 Cs pz 76 1.950310 1 Cs pz - + 73 6.994985 1 Cs pz 76 -6.689562 1 Cs pz + 79 3.951825 1 Cs pz 70 -3.812443 1 Cs pz + 72 -3.655408 1 Cs py 75 3.495802 1 Cs py + 78 -2.065127 1 Cs py 69 1.992289 1 Cs py + 82 -1.761371 1 Cs pz 81 0.920449 1 Cs py + Vector 131 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -4.5D-11, 3.3D-11, -2.6D-11, r^2= 3.1D-01 + MO Center= 1.2D-09, 1.2D-08, 6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 5.755430 1 Cs px 74 -5.504130 1 Cs px - 72 -4.211155 1 Cs py 75 4.027283 1 Cs py - 73 3.382060 1 Cs pz 77 3.251537 1 Cs px - 76 -3.234389 1 Cs pz 68 -3.136854 1 Cs px - 78 -2.379097 1 Cs py 69 2.295185 1 Cs py - + 72 6.955630 1 Cs py 75 -6.651926 1 Cs py + 78 3.929592 1 Cs py 69 -3.790993 1 Cs py + 73 3.643200 1 Cs pz 76 -3.484126 1 Cs pz + 79 2.058230 1 Cs pz 70 -1.985635 1 Cs pz + 81 -1.751461 1 Cs py 82 -0.917375 1 Cs pz + Vector 132 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -9.3D-12, 2.7D-11, 4.9D-11, r^2= 3.1D-01 + MO Center= -6.8D-09, 8.0D-10, 3.2D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.833728 1 Cs pz 76 -6.535346 1 Cs pz - 79 3.860723 1 Cs pz 70 -3.724553 1 Cs pz - 72 3.735240 1 Cs py 75 -3.572148 1 Cs py - 78 2.110229 1 Cs py 69 -2.035800 1 Cs py - 82 -1.720765 1 Cs pz 71 -1.282685 1 Cs px - + 71 7.851649 1 Cs px 74 -7.508821 1 Cs px + 77 4.435799 1 Cs px 68 -4.279346 1 Cs px + 80 -1.977083 1 Cs px 83 1.008835 1 Cs px + 65 0.908803 1 Cs px 72 -0.744535 1 Cs py + 75 0.712026 1 Cs py 86 -0.545262 1 Cs px + Vector 133 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -7.6D-14, 2.1D-13, -2.9D-14, r^2= 1.3D-01 + MO Center= -8.1D-14, 6.8D-12, 5.4D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -3.647570 1 Cs d -1 134 3.579712 1 Cs d -1 - 144 2.332846 1 Cs d -1 142 -1.785029 1 Cs d 2 - 137 1.751821 1 Cs d 2 129 -1.554987 1 Cs d -1 - 138 1.138745 1 Cs d -2 147 1.141636 1 Cs d 2 - 133 -1.117561 1 Cs d -2 149 -1.105905 1 Cs d -1 - + 140 -2.468517 1 Cs d 0 135 2.422595 1 Cs d 0 + 141 1.981075 1 Cs d 1 136 -1.944221 1 Cs d 1 + 142 -1.813694 1 Cs d 2 137 1.779953 1 Cs d 2 + 139 -1.574845 1 Cs d -1 145 1.578769 1 Cs d 0 + 134 1.545548 1 Cs d -1 138 1.549954 1 Cs d -2 + Vector 134 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -7.1D-14, 1.6D-13, 2.2D-14, r^2= 1.3D-01 + MO Center= -3.5D-12, 1.6D-11, 5.5D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -2.625935 1 Cs d 1 136 2.577083 1 Cs d 1 - 138 2.368301 1 Cs d -2 133 -2.324242 1 Cs d -2 - 139 1.890947 1 Cs d -1 134 -1.855769 1 Cs d -1 - 146 1.679447 1 Cs d 1 143 -1.514675 1 Cs d -2 - 142 -1.429886 1 Cs d 2 137 1.403285 1 Cs d 2 - + 138 -3.817205 1 Cs d -2 133 3.746192 1 Cs d -2 + 143 2.441338 1 Cs d -2 128 -1.627304 1 Cs d -2 + 139 -1.583981 1 Cs d -1 134 1.554513 1 Cs d -1 + 148 -1.157337 1 Cs d -2 144 1.013054 1 Cs d -1 + 140 -0.963782 1 Cs d 0 135 0.945852 1 Cs d 0 + Vector 135 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -1.1D-13, 2.0D-13, -7.3D-15, r^2= 1.3D-01 + MO Center= -1.5D-12, -1.8D-10, 3.3D-10, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.450723 1 Cs d 2 137 3.386528 1 Cs d 2 - 147 2.206951 1 Cs d 2 141 2.056474 1 Cs d 1 - 136 -2.018216 1 Cs d 1 132 -1.471070 1 Cs d 2 - 146 -1.315242 1 Cs d 1 139 1.137542 1 Cs d -1 - 134 -1.116380 1 Cs d -1 152 -1.046224 1 Cs d 2 - + 139 -2.916314 1 Cs d -1 134 2.862061 1 Cs d -1 + 140 2.392981 1 Cs d 0 135 -2.348463 1 Cs d 0 + 144 1.865163 1 Cs d -1 142 -1.528150 1 Cs d 2 + 145 -1.530459 1 Cs d 0 137 1.499721 1 Cs d 2 + 129 -1.243247 1 Cs d -1 141 -1.155628 1 Cs d 1 + Vector 136 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -5.8D-14, 1.3D-13, -2.4D-14, r^2= 1.3D-01 + MO Center= 1.1D-12, 1.6D-11, 1.4D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -4.111787 1 Cs d 0 135 4.035294 1 Cs d 0 - 145 2.629742 1 Cs d 0 130 -1.752887 1 Cs d 0 - 150 -1.246651 1 Cs d 0 138 0.944639 1 Cs d -2 - 133 -0.927066 1 Cs d -2 142 0.608894 1 Cs d 2 - 143 -0.604155 1 Cs d -2 137 -0.597567 1 Cs d 2 - + 142 -3.063918 1 Cs d 2 137 3.006919 1 Cs d 2 + 139 2.052836 1 Cs d -1 134 -2.014646 1 Cs d -1 + 147 1.959565 1 Cs d 2 140 1.394573 1 Cs d 0 + 135 -1.368629 1 Cs d 0 141 1.313895 1 Cs d 1 + 144 -1.312915 1 Cs d -1 132 -1.306172 1 Cs d 2 + Vector 137 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -1.1D-13, 1.8D-13, -4.0D-14, r^2= 1.3D-01 + MO Center= -8.3D-11, 1.5D-11, 7.3D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -3.157800 1 Cs d -2 133 3.099054 1 Cs d -2 - 141 -2.578005 1 Cs d 1 136 2.530046 1 Cs d 1 - 143 2.019608 1 Cs d -2 146 1.648794 1 Cs d 1 - 128 -1.346195 1 Cs d -2 131 -1.099024 1 Cs d 1 - 148 -0.957412 1 Cs d -2 140 -0.936141 1 Cs d 0 - + 141 -3.322685 1 Cs d 1 136 3.260871 1 Cs d 1 + 146 2.125062 1 Cs d 1 140 -1.869913 1 Cs d 0 + 135 1.835126 1 Cs d 0 142 -1.777675 1 Cs d 2 + 137 1.744605 1 Cs d 2 131 -1.416486 1 Cs d 1 + 145 1.195925 1 Cs d 0 147 1.136933 1 Cs d 2 + Vector 138 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 3.3D-13, 3.4D-13, -1.8D-13, r^2= 1.1D-01 + MO Center= -2.9D-11, 1.5D-10, -2.3D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 6.548636 1 Cs px 69 6.529307 1 Cs py - 71 -5.658780 1 Cs px 72 -5.642077 1 Cs py - 65 -4.402160 1 Cs px 66 -4.389167 1 Cs py - 70 -3.565421 1 Cs pz 74 3.416846 1 Cs px - 75 3.406761 1 Cs py 73 3.080937 1 Cs pz - + 70 8.223175 1 Cs pz 73 -7.105775 1 Cs pz + 67 -5.527828 1 Cs pz 69 -5.361211 1 Cs py + 72 4.632707 1 Cs py 76 4.290561 1 Cs pz + 66 3.603943 1 Cs py 75 -2.797290 1 Cs py + 79 -2.037761 1 Cs pz 64 1.678467 1 Cs pz + Vector 139 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 8.1D-13, -4.7D-13, 6.1D-13, r^2= 1.1D-01 + MO Center= -2.1D-11, 3.9D-12, -1.1D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 7.172042 1 Cs px 71 -6.197475 1 Cs px - 70 5.336621 1 Cs pz 65 -4.821230 1 Cs px - 73 -4.611459 1 Cs pz 69 -4.279136 1 Cs py - 74 3.742117 1 Cs px 72 3.697668 1 Cs py - 67 -3.587413 1 Cs pz 66 2.876544 1 Cs py - + 69 8.330457 1 Cs py 72 -7.198479 1 Cs py + 66 -5.599946 1 Cs py 70 5.227021 1 Cs pz + 73 -4.516751 1 Cs pz 75 4.346537 1 Cs py + 67 -3.513737 1 Cs pz 76 2.727274 1 Cs pz + 78 -2.064346 1 Cs py 63 1.700365 1 Cs py + Vector 140 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 4.5D-13, -1.4D-12, -1.7D-12, r^2= 1.1D-01 + MO Center= -3.0D-10, -3.6D-11, 9.6D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 7.552282 1 Cs pz 73 -6.526046 1 Cs pz - 69 6.106215 1 Cs py 72 -5.276477 1 Cs py - 67 -5.076836 1 Cs pz 66 -4.104753 1 Cs py - 76 3.940513 1 Cs pz 75 3.186007 1 Cs py - 68 -1.976333 1 Cs px 79 -1.871509 1 Cs pz - + 68 9.739237 1 Cs px 71 -8.415828 1 Cs px + 65 -6.546963 1 Cs px 74 5.081589 1 Cs px + 77 -2.413452 1 Cs px 62 1.987917 1 Cs px + 70 -1.812834 1 Cs pz 73 1.566498 1 Cs pz + 67 1.218633 1 Cs pz 80 0.999168 1 Cs px + Vector 141 Occ=0.000000D+00 E= 8.361983D+01 - MO Center= -1.9D-12, 1.9D-12, 1.5D-12, r^2= 1.2D-01 + MO Center= 6.9D-10, 5.9D-11, -1.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002458 1 Cs s 20 -15.744598 1 Cs s @@ -2040,89 +2044,89 @@ task dft 19 7.210207 1 Cs s 24 -4.609889 1 Cs s 25 2.116244 1 Cs s 18 -1.505478 1 Cs s 26 -1.106344 1 Cs s 27 0.643943 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -1.2D-14, 2.0D-14, -2.8D-15, r^2= 5.3D-02 + MO Center= 1.5D-12, 2.7D-12, 2.0D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 2.994900 1 Cs d -2 133 -2.850981 1 Cs d -2 - 130 2.512768 1 Cs d 0 135 -2.392017 1 Cs d 0 - 138 1.877248 1 Cs d -2 131 -1.617055 1 Cs d 1 - 123 -1.606171 1 Cs d -2 140 1.575040 1 Cs d 0 - 136 1.539348 1 Cs d 1 129 -1.433477 1 Cs d -1 - + 129 3.684569 1 Cs d -1 134 -3.507507 1 Cs d -1 + 139 2.309542 1 Cs d -1 128 2.105252 1 Cs d -2 + 133 -2.004085 1 Cs d -2 124 -1.976041 1 Cs d -1 + 130 -1.349950 1 Cs d 0 138 1.319604 1 Cs d -2 + 135 1.285079 1 Cs d 0 144 -1.230883 1 Cs d -1 + Vector 143 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -5.3D-15, 1.6D-14, -5.1D-15, r^2= 5.3D-02 + MO Center= 1.7D-10, -3.5D-10, 1.5D-10, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 3.112533 1 Cs d -1 134 -2.962961 1 Cs d -1 - 131 -2.722030 1 Cs d 1 136 2.591223 1 Cs d 1 - 139 1.950982 1 Cs d -1 141 -1.706209 1 Cs d 1 - 124 -1.669258 1 Cs d -1 126 1.459830 1 Cs d 1 - 132 1.386424 1 Cs d 2 137 -1.319800 1 Cs d 2 - + 128 3.578893 1 Cs d -2 133 -3.406910 1 Cs d -2 + 138 2.243303 1 Cs d -2 123 -1.919367 1 Cs d -2 + 131 1.889850 1 Cs d 1 136 -1.799033 1 Cs d 1 + 129 -1.540066 1 Cs d -1 134 1.466058 1 Cs d -1 + 143 -1.195581 1 Cs d -2 141 1.184586 1 Cs d 1 + Vector 144 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -7.0D-15, 2.1D-14, 2.5D-15, r^2= 5.3D-02 + MO Center= 9.5D-14, 1.3D-12, 2.2D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.976485 1 Cs d 2 137 -3.785395 1 Cs d 2 - 142 2.492520 1 Cs d 2 127 -2.132596 1 Cs d 2 - 129 -1.757389 1 Cs d -1 134 1.672938 1 Cs d -1 - 147 -1.328402 1 Cs d 2 139 -1.101557 1 Cs d -1 - 124 0.942491 1 Cs d -1 128 -0.914607 1 Cs d -2 - + 130 3.472063 1 Cs d 0 135 -3.305214 1 Cs d 0 + 131 -2.408579 1 Cs d 1 136 2.292835 1 Cs d 1 + 140 2.176341 1 Cs d 0 125 -1.862074 1 Cs d 0 + 141 -1.509733 1 Cs d 1 126 1.291725 1 Cs d 1 + 128 1.263349 1 Cs d -2 133 -1.202638 1 Cs d -2 + Vector 145 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -1.2D-14, 1.9D-14, -2.2D-15, r^2= 5.3D-02 + MO Center= -1.8D-12, 4.2D-12, 5.3D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.152992 1 Cs d 1 136 -3.001476 1 Cs d 1 - 129 2.158795 1 Cs d -1 134 -2.055055 1 Cs d -1 - 141 1.976342 1 Cs d 1 126 -1.690956 1 Cs d 1 - 132 1.416938 1 Cs d 2 130 1.386014 1 Cs d 0 - 137 -1.348848 1 Cs d 2 139 1.353165 1 Cs d -1 - + 132 2.641500 1 Cs d 2 137 -2.514563 1 Cs d 2 + 130 -2.199046 1 Cs d 0 135 2.093371 1 Cs d 0 + 129 -2.019308 1 Cs d -1 134 1.922270 1 Cs d -1 + 131 -1.746173 1 Cs d 1 136 1.662261 1 Cs d 1 + 142 1.655731 1 Cs d 2 127 -1.416642 1 Cs d 2 + Vector 146 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -3.4D-15, 1.6D-14, -2.3D-15, r^2= 5.3D-02 + MO Center= 2.6D-10, 5.5D-11, -2.5D-10, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 3.314931 1 Cs d 0 135 -3.155632 1 Cs d 0 - 128 -2.831079 1 Cs d -2 133 2.695032 1 Cs d -2 - 140 2.077848 1 Cs d 0 125 -1.777804 1 Cs d 0 - 138 -1.774562 1 Cs d -2 123 1.518313 1 Cs d -2 - 145 -1.107400 1 Cs d 0 143 0.945763 1 Cs d -2 - + 132 3.297736 1 Cs d 2 137 -3.139264 1 Cs d 2 + 131 2.770959 1 Cs d 1 136 -2.637801 1 Cs d 1 + 142 2.067070 1 Cs d 2 127 -1.768582 1 Cs d 2 + 141 1.736878 1 Cs d 1 126 -1.486071 1 Cs d 1 + 130 1.182131 1 Cs d 0 135 -1.125324 1 Cs d 0 + Vector 147 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -3.8D-14, -1.5D-14, -9.0D-15, r^2= 4.1D-02 + MO Center= -4.4D-12, 5.7D-12, -4.2D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 8.381163 1 Cs px 68 -7.158552 1 Cs px - 62 -6.664286 1 Cs px 71 4.615796 1 Cs px - 66 4.225817 1 Cs py 69 -3.609372 1 Cs py - 63 -3.360161 1 Cs py 59 2.743484 1 Cs px - 67 2.520834 1 Cs pz 74 -2.454164 1 Cs px - + 67 7.604248 1 Cs pz 70 -6.494971 1 Cs pz + 64 -6.046521 1 Cs pz 66 -5.960865 1 Cs py + 69 5.091318 1 Cs py 63 4.739785 1 Cs py + 73 4.187922 1 Cs pz 72 -3.282855 1 Cs py + 61 2.489169 1 Cs pz 76 -2.226668 1 Cs pz + Vector 148 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -2.2D-16, -1.1D-14, -8.4D-16, r^2= 4.1D-02 + MO Center= -2.2D-12, 2.1D-12, 3.3D-13, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 8.644537 1 Cs py 69 -7.383507 1 Cs py - 63 -6.873708 1 Cs py 72 4.760845 1 Cs py - 65 -4.434457 1 Cs px 68 3.787576 1 Cs px - 62 3.526061 1 Cs px 60 2.829697 1 Cs py - 75 -2.531285 1 Cs py 71 -2.442209 1 Cs px - + 66 7.661740 1 Cs py 69 -6.544076 1 Cs py + 63 -6.092236 1 Cs py 67 5.812400 1 Cs pz + 70 -4.964511 1 Cs pz 64 -4.621733 1 Cs pz + 72 4.219585 1 Cs py 73 3.201090 1 Cs pz + 60 2.507989 1 Cs py 75 -2.243503 1 Cs py + Vector 149 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= 1.5D-14, 8.3D-15, -5.0D-14, r^2= 4.1D-02 + MO Center= -3.1D-10, 3.7D-10, 8.9D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 9.382848 1 Cs pz 70 -8.014116 1 Cs pz - 64 -7.460776 1 Cs pz 73 5.167459 1 Cs pz - 61 3.071375 1 Cs pz 76 -2.747476 1 Cs pz - 65 -2.132540 1 Cs px 68 1.821454 1 Cs px - 62 1.695690 1 Cs px 66 -1.367650 1 Cs py - + 65 9.559641 1 Cs px 68 -8.165119 1 Cs px + 62 -7.601353 1 Cs px 71 5.264824 1 Cs px + 59 3.129246 1 Cs px 74 -2.799245 1 Cs px + 67 -1.687438 1 Cs pz 70 1.441281 1 Cs pz + 64 1.341767 1 Cs pz 77 1.288603 1 Cs px + Vector 150 Occ=0.000000D+00 E= 2.678346D+02 - MO Center= -3.6D-14, 9.8D-14, 9.0D-14, r^2= 3.9D-02 + MO Center= -4.4D-12, 3.0D-12, -7.0D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605377 1 Cs s 19 16.751867 1 Cs s @@ -2130,139 +2134,139 @@ task dft 22 -8.744467 1 Cs s 23 4.852669 1 Cs s 17 2.789016 1 Cs s 24 -2.381780 1 Cs s 25 1.100043 1 Cs s 16 -0.600705 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -4.7D-16, 1.7D-15, 6.3D-17, r^2= 2.1D-02 + MO Center= 2.9D-12, -5.2D-12, 7.3D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.669795 1 Cs d -2 128 -3.332471 1 Cs d -2 - 118 -2.282904 1 Cs d -2 133 2.289831 1 Cs d -2 - 124 1.491816 1 Cs d -1 127 1.415692 1 Cs d 2 - 129 -1.354689 1 Cs d -1 138 -1.336457 1 Cs d -2 - 132 -1.285563 1 Cs d 2 119 -0.928028 1 Cs d -1 - + 124 4.008989 1 Cs d -1 129 -3.640486 1 Cs d -1 + 119 -2.493910 1 Cs d -1 134 2.501476 1 Cs d -1 + 139 -1.459983 1 Cs d -1 123 1.304904 1 Cs d -2 + 128 -1.184958 1 Cs d -2 118 -0.811754 1 Cs d -2 + 133 0.814217 1 Cs d -2 126 0.808454 1 Cs d 1 + Vector 152 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.2D-15, 1.9D-15, 4.2D-16, r^2= 2.1D-02 + MO Center= -2.5D-11, 6.9D-11, -3.6D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.840743 1 Cs d 1 131 -2.579625 1 Cs d 1 - 127 -2.203907 1 Cs d 2 132 2.001326 1 Cs d 2 - 125 1.945887 1 Cs d 0 121 -1.767168 1 Cs d 1 - 130 -1.767022 1 Cs d 0 136 1.772530 1 Cs d 1 - 122 1.371005 1 Cs d 2 137 -1.375165 1 Cs d 2 - + 123 3.360480 1 Cs d -2 128 -3.051587 1 Cs d -2 + 118 -2.090486 1 Cs d -2 133 2.096828 1 Cs d -2 + 126 1.934007 1 Cs d 1 131 -1.756235 1 Cs d 1 + 124 -1.523128 1 Cs d -1 129 1.383123 1 Cs d -1 + 138 -1.223811 1 Cs d -2 121 -1.203106 1 Cs d 1 + Vector 153 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -7.8D-16, 3.7D-15, -8.3D-16, r^2= 2.1D-02 + MO Center= -2.0D-13, 3.6D-13, 1.1D-13, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 2.838475 1 Cs d -1 125 -2.593169 1 Cs d 0 - 129 -2.577564 1 Cs d -1 130 2.354807 1 Cs d 0 - 127 -1.900685 1 Cs d 2 119 -1.765757 1 Cs d -1 - 134 1.771114 1 Cs d -1 132 1.725975 1 Cs d 2 - 120 1.613157 1 Cs d 0 135 -1.618052 1 Cs d 0 - + 125 3.403631 1 Cs d 0 130 -3.090772 1 Cs d 0 + 120 -2.117329 1 Cs d 0 135 2.123753 1 Cs d 0 + 126 -2.071175 1 Cs d 1 131 1.880794 1 Cs d 1 + 123 1.359054 1 Cs d -2 121 1.288435 1 Cs d 1 + 136 -1.292345 1 Cs d 1 128 -1.234131 1 Cs d -2 + Vector 154 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.1D-15, 1.6D-15, -4.0D-16, r^2= 2.1D-02 + MO Center= -1.4D-11, 4.7D-13, -2.4D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.965420 1 Cs d 1 131 -2.692841 1 Cs d 1 - 125 -2.221727 1 Cs d 0 130 2.017508 1 Cs d 0 - 127 1.983746 1 Cs d 2 121 -1.844727 1 Cs d 1 - 136 1.850324 1 Cs d 1 132 -1.801401 1 Cs d 2 - 120 1.382091 1 Cs d 0 135 -1.386284 1 Cs d 0 - + 125 2.444479 1 Cs d 0 127 -2.398300 1 Cs d 2 + 130 -2.219784 1 Cs d 0 132 2.177850 1 Cs d 2 + 126 1.836672 1 Cs d 1 123 -1.825658 1 Cs d -2 + 131 -1.667846 1 Cs d 1 128 1.657845 1 Cs d -2 + 120 -1.520660 1 Cs d 0 135 1.525274 1 Cs d 0 + Vector 155 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -3.6D-16, 2.5D-15, -6.9D-16, r^2= 2.1D-02 + MO Center= -4.8D-11, 1.5D-11, 4.3D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 2.729943 1 Cs d -1 129 -2.479009 1 Cs d -1 - 127 2.016385 1 Cs d 2 132 -1.831040 1 Cs d 2 - 123 -1.764929 1 Cs d -2 125 1.728724 1 Cs d 0 - 119 -1.698241 1 Cs d -1 134 1.703394 1 Cs d -1 - 128 1.602698 1 Cs d -2 130 -1.569821 1 Cs d 0 - + 127 3.295227 1 Cs d 2 132 -2.992333 1 Cs d 2 + 126 2.533365 1 Cs d 1 131 -2.300500 1 Cs d 1 + 122 -2.049893 1 Cs d 2 137 2.056113 1 Cs d 2 + 121 -1.575954 1 Cs d 1 136 1.580736 1 Cs d 1 + 142 -1.200047 1 Cs d 2 125 0.934335 1 Cs d 0 + Vector 156 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -8.4D-15, -1.1D-16, 1.4D-15, r^2= 1.6D-02 + MO Center= -2.4D-11, 6.3D-11, -6.9D-11, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 8.064335 1 Cs px 59 -7.207812 1 Cs px - 65 -6.582489 1 Cs px 68 4.624895 1 Cs px - 56 3.427274 1 Cs px 64 -3.069479 1 Cs pz - 71 -2.785953 1 Cs px 61 2.743466 1 Cs pz - 67 2.505453 1 Cs pz 70 -1.760346 1 Cs pz - + 64 6.508052 1 Cs pz 61 -5.816824 1 Cs pz + 63 -5.652064 1 Cs py 67 -5.312178 1 Cs pz + 60 5.051751 1 Cs py 66 4.613480 1 Cs py + 70 3.732367 1 Cs pz 69 -3.241458 1 Cs py + 58 2.765867 1 Cs pz 57 -2.402079 1 Cs py + Vector 157 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -2.3D-15, 7.4D-15, -2.7D-16, r^2= 1.6D-02 + MO Center= -1.2D-13, 2.6D-13, 5.6D-14, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 8.554942 1 Cs py 60 -7.646311 1 Cs py - 66 -6.982946 1 Cs py 69 4.906258 1 Cs py - 57 3.635778 1 Cs py 72 -2.955441 1 Cs py - 75 1.552963 1 Cs py 64 -0.909344 1 Cs pz - 61 0.812762 1 Cs pz 62 -0.780185 1 Cs px - + 63 6.423787 1 Cs py 60 -5.741508 1 Cs py + 64 5.400296 1 Cs pz 66 -5.243397 1 Cs py + 61 -4.826724 1 Cs pz 67 -4.407976 1 Cs pz + 69 3.684041 1 Cs py 70 3.097069 1 Cs pz + 57 2.730055 1 Cs py 58 2.295080 1 Cs pz + Vector 158 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= 3.3D-15, -1.2D-15, 2.2D-15, r^2= 1.6D-02 + MO Center= 2.2D-12, -4.1D-12, 1.5D-12, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 8.023342 1 Cs pz 61 -7.171173 1 Cs pz - 67 -6.549029 1 Cs pz 70 4.601386 1 Cs pz - 58 3.409852 1 Cs pz 62 2.996738 1 Cs px - 73 -2.771791 1 Cs pz 59 -2.678451 1 Cs px - 65 -2.446078 1 Cs px 68 1.718629 1 Cs px - + 62 8.372944 1 Cs px 59 -7.483643 1 Cs px + 65 -6.834390 1 Cs px 68 4.801882 1 Cs px + 56 3.558430 1 Cs px 71 -2.892566 1 Cs px + 64 -1.762011 1 Cs pz 61 1.574866 1 Cs pz + 74 1.519925 1 Cs px 67 1.438236 1 Cs pz + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 7.3D-17, 1.8D-16, -1.0D-16, r^2= 8.6D-03 + MO Center= 2.0D-11, -5.1D-11, 4.6D-11, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.547003 1 Cs d 0 125 -2.221303 1 Cs d 0 - 122 2.017552 1 Cs d 2 115 -1.768440 1 Cs d 0 - 127 -1.759557 1 Cs d 2 118 -1.748474 1 Cs d -2 - 130 1.565113 1 Cs d 0 123 1.524887 1 Cs d -2 - 117 -1.400831 1 Cs d 2 132 1.239770 1 Cs d 2 - + 119 3.292095 1 Cs d -1 124 -2.871117 1 Cs d -1 + 114 -2.285774 1 Cs d -1 129 2.022967 1 Cs d -1 + 118 1.445623 1 Cs d -2 134 -1.284352 1 Cs d -1 + 123 -1.260763 1 Cs d -2 122 1.033175 1 Cs d 2 + 113 -1.003728 1 Cs d -2 127 -0.901058 1 Cs d 2 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-16, 2.4D-16, -5.3D-17, r^2= 8.6D-03 + MO Center= -1.1D-13, -3.3D-13, 1.7D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.991883 1 Cs d -1 124 -2.609294 1 Cs d -1 - 114 -2.077330 1 Cs d -1 121 2.055053 1 Cs d 1 - 129 1.838488 1 Cs d -1 126 -1.792262 1 Cs d 1 - 116 -1.426868 1 Cs d 1 131 1.262814 1 Cs d 1 - 134 -1.167230 1 Cs d -1 120 -0.834005 1 Cs d 0 - + 118 3.093084 1 Cs d -2 123 -2.697554 1 Cs d -2 + 113 -2.147596 1 Cs d -2 128 1.900675 1 Cs d -2 + 121 1.585457 1 Cs d 1 126 -1.382716 1 Cs d 1 + 119 -1.263786 1 Cs d -1 133 -1.206711 1 Cs d -2 + 116 -1.100818 1 Cs d 1 124 1.102179 1 Cs d -1 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.3D-16, 5.6D-16, -5.4D-16, r^2= 8.6D-03 + MO Center= -1.9D-12, 1.5D-12, 5.1D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.892899 1 Cs d -2 123 -2.522968 1 Cs d -2 - 120 2.121722 1 Cs d 0 113 -2.008603 1 Cs d -2 - 125 -1.850406 1 Cs d 0 128 1.777664 1 Cs d -2 - 115 -1.473158 1 Cs d 0 130 1.303782 1 Cs d 0 - 121 1.241905 1 Cs d 1 133 -1.128613 1 Cs d -2 - + 120 3.066517 1 Cs d 0 125 -2.674384 1 Cs d 0 + 115 -2.129150 1 Cs d 0 121 -1.883795 1 Cs d 1 + 130 1.884350 1 Cs d 0 126 1.642903 1 Cs d 1 + 116 1.307960 1 Cs d 1 135 -1.196347 1 Cs d 0 + 131 -1.157577 1 Cs d 1 118 1.112189 1 Cs d -2 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-16, 4.4D-16, 3.9D-16, r^2= 8.6D-03 + MO Center= -1.5D-13, 6.4D-15, -2.4D-17, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.636666 1 Cs d 1 126 -2.299501 1 Cs d 1 - 122 1.939656 1 Cs d 2 116 -1.830695 1 Cs d 1 - 119 -1.737497 1 Cs d -1 127 -1.691622 1 Cs d 2 - 131 1.620211 1 Cs d 1 124 1.515313 1 Cs d -1 - 117 -1.346746 1 Cs d 2 114 1.206382 1 Cs d -1 - + 121 2.014211 1 Cs d 1 120 1.959573 1 Cs d 0 + 122 -1.954632 1 Cs d 2 126 -1.756643 1 Cs d 1 + 125 -1.708991 1 Cs d 0 127 1.704682 1 Cs d 2 + 116 -1.398511 1 Cs d 1 115 -1.360574 1 Cs d 0 + 117 1.357144 1 Cs d 2 131 1.237717 1 Cs d 1 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -3.1D-16, 9.1D-17, -1.1D-16, r^2= 8.6D-03 + MO Center= 3.0D-13, 7.5D-14, -2.0D-13, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 2.519589 1 Cs d 2 127 -2.197395 1 Cs d 2 - 117 -1.749406 1 Cs d 2 118 1.637528 1 Cs d -2 - 132 1.548267 1 Cs d 2 120 -1.454411 1 Cs d 0 - 123 -1.428129 1 Cs d -2 121 -1.314977 1 Cs d 1 - 119 1.277255 1 Cs d -1 125 1.268427 1 Cs d 0 - + 122 2.913997 1 Cs d 2 127 -2.541368 1 Cs d 2 + 121 2.052105 1 Cs d 1 117 -2.023252 1 Cs d 2 + 126 -1.789691 1 Cs d 1 132 1.790628 1 Cs d 2 + 116 -1.424821 1 Cs d 1 131 1.261002 1 Cs d 1 + 137 -1.136844 1 Cs d 2 120 0.960641 1 Cs d 0 + Vector 164 Occ=0.000000D+00 E= 8.081391D+02 - MO Center= 2.6D-15, -3.4D-15, -4.9D-16, r^2= 1.3D-02 + MO Center= -7.1D-13, -6.6D-14, -1.1D-13, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733798 1 Cs s 19 -14.161446 1 Cs s @@ -2270,89 +2274,89 @@ task dft 21 -7.592923 1 Cs s 22 4.663137 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 5.3D-16, 6.6D-18, 8.2D-17, r^2= 6.1D-03 + MO Center= -7.6D-15, -4.1D-14, 1.0D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.633146 1 Cs py 57 5.233319 1 Cs py - 63 4.546111 1 Cs py 59 -4.257644 1 Cs px - 56 3.955447 1 Cs px 62 3.436041 1 Cs px - 66 -3.238440 1 Cs py 54 -2.773255 1 Cs py - 65 -2.447677 1 Cs px 69 2.194333 1 Cs py - + 61 5.049707 1 Cs pz 60 -4.830900 1 Cs py + 58 -4.691290 1 Cs pz 57 4.488014 1 Cs py + 64 -4.075258 1 Cs pz 63 3.898675 1 Cs py + 67 2.903026 1 Cs pz 66 -2.777236 1 Cs py + 55 2.486022 1 Cs pz 54 -2.378301 1 Cs py + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.7D-15, -5.7D-16, 1.6D-16, r^2= 6.1D-03 + MO Center= -1.7D-14, -3.6D-14, -7.4D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -5.459748 1 Cs px 56 5.072228 1 Cs px - 60 4.444262 1 Cs py 62 4.406173 1 Cs px - 57 -4.128819 1 Cs py 63 -3.586647 1 Cs py - 65 -3.138755 1 Cs px 53 -2.687889 1 Cs px - 66 2.554962 1 Cs py 54 2.187955 1 Cs py - + 60 -5.260908 1 Cs py 57 4.887502 1 Cs py + 61 -4.264430 1 Cs pz 63 4.245704 1 Cs py + 58 3.961751 1 Cs pz 64 3.441518 1 Cs pz + 66 -3.024444 1 Cs py 54 -2.589998 1 Cs py + 67 -2.451579 1 Cs pz 59 -2.375572 1 Cs px + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 6.1D-16, -7.9D-16, -3.1D-16, r^2= 6.1D-03 + MO Center= 1.6D-12, 2.7D-13, -1.1D-12, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -6.922017 1 Cs pz 58 6.430709 1 Cs pz - 64 5.586266 1 Cs pz 67 -3.979399 1 Cs pz - 55 -3.407779 1 Cs pz 70 2.696399 1 Cs pz - 59 1.889309 1 Cs px 56 -1.755210 1 Cs px - 73 -1.623054 1 Cs pz 62 -1.524726 1 Cs px - + 59 -6.572198 1 Cs px 56 6.105719 1 Cs px + 62 5.303952 1 Cs px 65 -3.778291 1 Cs px + 53 -3.235559 1 Cs px 61 2.796599 1 Cs pz + 58 -2.598103 1 Cs pz 68 2.560130 1 Cs px + 64 -2.256936 1 Cs pz 67 1.607737 1 Cs pz + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 3.7D-16, 3.6D-16, -1.2D-16, r^2= 3.5D-03 + MO Center= -1.2D-14, 2.2D-14, -2.2D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.038000 1 Cs d 2 116 1.875918 1 Cs d 1 - 122 -1.696591 1 Cs d 2 112 -1.568984 1 Cs d 2 - 121 -1.561661 1 Cs d 1 111 -1.444203 1 Cs d 1 - 113 -1.383315 1 Cs d -2 127 1.211933 1 Cs d 2 - 118 1.151580 1 Cs d -2 126 1.115548 1 Cs d 1 - + 114 2.730302 1 Cs d -1 119 -2.272918 1 Cs d -1 + 109 -2.101963 1 Cs d -1 124 1.623622 1 Cs d -1 + 117 1.198414 1 Cs d 2 113 1.145144 1 Cs d -2 + 129 -1.086314 1 Cs d -1 122 -0.997653 1 Cs d 2 + 118 -0.953308 1 Cs d -2 112 -0.922616 1 Cs d 2 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -8.8D-18, 1.0D-16, -1.4D-16, r^2= 3.5D-03 + MO Center= -4.1D-14, 1.1D-14, -1.8D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.089050 1 Cs d -1 119 -1.739089 1 Cs d -1 - 117 -1.686119 1 Cs d 2 109 -1.608286 1 Cs d -1 - 113 -1.590499 1 Cs d -2 122 1.403657 1 Cs d 2 - 118 1.324056 1 Cs d -2 112 1.298083 1 Cs d 2 - 124 1.242290 1 Cs d -1 108 1.224469 1 Cs d -2 - + 115 2.460737 1 Cs d 0 120 -2.048510 1 Cs d 0 + 116 -2.032251 1 Cs d 1 110 -1.894434 1 Cs d 0 + 121 1.691806 1 Cs d 1 111 1.564559 1 Cs d 1 + 125 1.463320 1 Cs d 0 126 -1.208514 1 Cs d 1 + 130 -0.979061 1 Cs d 0 131 0.808579 1 Cs d 1 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 5.9D-17, -1.6D-16, 3.7D-16, r^2= 3.5D-03 + MO Center= -5.0D-14, 4.0D-14, -2.0D-15, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.394962 1 Cs d 0 120 -1.993755 1 Cs d 0 - 110 -1.843797 1 Cs d 0 117 -1.621642 1 Cs d 2 - 125 1.424207 1 Cs d 0 122 1.349982 1 Cs d 2 - 114 -1.326934 1 Cs d -1 112 1.248445 1 Cs d 2 - 119 1.104644 1 Cs d -1 109 1.021560 1 Cs d -1 - + 113 2.922743 1 Cs d -2 118 -2.433121 1 Cs d -2 + 108 -2.250116 1 Cs d -2 123 1.738061 1 Cs d -2 + 128 -1.162881 1 Cs d -2 114 -0.859939 1 Cs d -1 + 116 0.830503 1 Cs d 1 133 0.737751 1 Cs d -2 + 119 0.715880 1 Cs d -1 117 -0.700059 1 Cs d 2 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.9D-17, 1.3D-16, 1.2D-16, r^2= 3.5D-03 + MO Center= -2.4D-14, 2.2D-14, 2.7D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 1.994884 1 Cs d -1 113 1.837754 1 Cs d -2 - 115 1.739825 1 Cs d 0 119 -1.660698 1 Cs d -1 - 109 -1.535791 1 Cs d -1 118 -1.529891 1 Cs d -2 - 120 -1.448367 1 Cs d 0 108 -1.414822 1 Cs d -2 - 110 -1.339430 1 Cs d 0 124 1.186293 1 Cs d -1 - + 117 2.512308 1 Cs d 2 122 -2.091443 1 Cs d 2 + 112 -1.934137 1 Cs d 2 127 1.493988 1 Cs d 2 + 116 1.385652 1 Cs d 1 115 1.284257 1 Cs d 0 + 121 -1.153525 1 Cs d 1 111 -1.066764 1 Cs d 1 + 120 -1.069117 1 Cs d 0 132 -0.999580 1 Cs d 2 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.2D-16, -5.0D-17, -1.7D-17, r^2= 3.5D-03 + MO Center= -9.5D-14, 2.5D-14, 1.0D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 2.518798 1 Cs d 1 121 -2.096846 1 Cs d 1 - 111 -1.939134 1 Cs d 1 113 1.535290 1 Cs d -2 - 126 1.497848 1 Cs d 1 118 -1.278096 1 Cs d -2 - 108 -1.181965 1 Cs d -2 131 -1.002163 1 Cs d 1 - 123 0.912987 1 Cs d -2 117 -0.870937 1 Cs d 2 - + 116 1.932275 1 Cs d 1 121 -1.608577 1 Cs d 1 + 115 1.576642 1 Cs d 0 117 -1.497473 1 Cs d 2 + 111 -1.487590 1 Cs d 1 120 -1.312520 1 Cs d 0 + 114 1.284617 1 Cs d -1 122 1.246614 1 Cs d 2 + 110 -1.213801 1 Cs d 0 112 1.152852 1 Cs d 2 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= 4.9D-16, -1.6D-15, -1.7D-16, r^2= 4.5D-03 + MO Center= -9.2D-14, 4.7D-14, 1.9D-14, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767209 1 Cs s 18 -10.587862 1 Cs s @@ -2360,89 +2364,89 @@ task dft 20 -6.084163 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.0D-16, -6.6D-16, 3.0D-17, r^2= 2.3D-03 + MO Center= 8.0D-16, -7.3D-15, -2.6D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.649972 1 Cs py 54 4.501892 1 Cs py - 60 3.866815 1 Cs py 63 -2.856096 1 Cs py - 51 -2.632257 1 Cs py 58 -2.568149 1 Cs pz - 55 2.486365 1 Cs pz 61 2.135617 1 Cs pz - 66 1.999589 1 Cs py 64 -1.577403 1 Cs pz - + 58 -4.199130 1 Cs pz 55 4.065407 1 Cs pz + 61 3.491905 1 Cs pz 64 -2.579181 1 Cs pz + 57 2.495566 1 Cs py 54 -2.416094 1 Cs py + 52 -2.377044 1 Cs pz 56 -2.317163 1 Cs px + 53 2.243372 1 Cs px 60 -2.075259 1 Cs py + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.9D-16, -2.9D-17, 3.1D-16, r^2= 2.3D-03 + MO Center= 4.5D-13, -2.9D-13, -2.4D-13, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -5.158743 1 Cs px 53 4.994460 1 Cs px - 59 4.289898 1 Cs px 62 -3.168592 1 Cs px - 50 -2.920262 1 Cs px 65 2.218372 1 Cs px - 58 -1.601060 1 Cs pz 55 1.550074 1 Cs pz - 68 -1.511513 1 Cs px 61 1.331406 1 Cs pz - + 56 -4.836424 1 Cs px 53 4.682406 1 Cs px + 59 4.021864 1 Cs px 62 -2.970618 1 Cs px + 50 -2.737804 1 Cs px 65 2.079768 1 Cs px + 57 -1.824090 1 Cs py 54 1.766001 1 Cs py + 58 1.584767 1 Cs pz 55 -1.534300 1 Cs pz + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 3.7D-16, -2.3D-16, 1.5D-16, r^2= 2.3D-03 + MO Center= 8.2D-15, -4.1D-14, -3.1D-14, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.480067 1 Cs pz 55 4.337398 1 Cs pz - 61 3.725526 1 Cs pz 57 2.748414 1 Cs py - 64 -2.751738 1 Cs pz 54 -2.660889 1 Cs py - 52 -2.536077 1 Cs pz 60 -2.285521 1 Cs py - 67 1.926527 1 Cs pz 63 1.688125 1 Cs py - + 57 -4.435609 1 Cs py 54 4.294356 1 Cs py + 60 3.688556 1 Cs py 58 -3.014234 1 Cs pz + 55 2.918245 1 Cs pz 63 -2.724431 1 Cs py + 51 -2.510911 1 Cs py 61 2.506571 1 Cs pz + 66 1.907409 1 Cs py 64 -1.851397 1 Cs pz + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -9.7D-17, -1.6D-16, -1.7D-17, r^2= 1.4D-03 + MO Center= -1.3D-14, -1.6D-15, -7.8D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 2.274157 1 Cs d 1 106 -1.859231 1 Cs d 1 - 116 -1.787001 1 Cs d 1 121 1.264522 1 Cs d 1 - 108 -1.232351 1 Cs d -2 103 1.007505 1 Cs d -2 - 113 0.968364 1 Cs d -2 126 -0.875118 1 Cs d 1 - 118 -0.685236 1 Cs d -2 131 0.588767 1 Cs d 1 - + 111 1.667079 1 Cs d 1 112 -1.541346 1 Cs d 2 + 106 -1.362916 1 Cs d 1 116 -1.309967 1 Cs d 1 + 107 1.260123 1 Cs d 2 117 1.211168 1 Cs d 2 + 109 -1.184077 1 Cs d -1 104 0.968039 1 Cs d -1 + 114 0.930431 1 Cs d -1 121 0.926962 1 Cs d 1 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.8D-17, -7.0D-17, 3.8D-17, r^2= 1.4D-03 + MO Center= -1.7D-15, 9.2D-15, -2.3D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.619578 1 Cs d 0 105 -1.324081 1 Cs d 0 - 111 -1.308921 1 Cs d 1 115 -1.272641 1 Cs d 0 - 108 -1.265368 1 Cs d -2 109 -1.133695 1 Cs d -1 - 106 1.070105 1 Cs d 1 103 1.034498 1 Cs d -2 - 116 1.028532 1 Cs d 1 113 0.994309 1 Cs d -2 - + 110 2.439989 1 Cs d 0 105 -1.994806 1 Cs d 0 + 115 -1.917310 1 Cs d 0 120 1.356731 1 Cs d 0 + 125 -0.938932 1 Cs d 0 112 0.927351 1 Cs d 2 + 107 -0.758153 1 Cs d 2 117 -0.728700 1 Cs d 2 + 130 0.631700 1 Cs d 0 109 -0.554532 1 Cs d -1 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.4D-17, -5.7D-17, -1.2D-16, r^2= 1.4D-03 + MO Center= -2.6D-13, -2.6D-13, 1.3D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.129490 1 Cs d -1 104 -1.740958 1 Cs d -1 - 114 -1.673323 1 Cs d -1 110 1.509283 1 Cs d 0 - 105 -1.233910 1 Cs d 0 115 -1.185973 1 Cs d 0 - 119 1.184081 1 Cs d -1 120 0.839221 1 Cs d 0 - 124 -0.819448 1 Cs d -1 112 0.645065 1 Cs d 2 - + 108 2.348011 1 Cs d -2 103 -1.919610 1 Cs d -2 + 113 -1.845034 1 Cs d -2 118 1.305588 1 Cs d -2 + 111 1.196373 1 Cs d 1 106 -0.978091 1 Cs d 1 + 116 -0.940093 1 Cs d 1 123 -0.903538 1 Cs d -2 + 121 0.665231 1 Cs d 1 128 0.607888 1 Cs d -2 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -1.1D-16, 2.1D-16, 4.7D-17, r^2= 1.4D-03 + MO Center= -7.7D-15, 1.4D-14, 3.9D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.466123 1 Cs d 2 107 -2.016172 1 Cs d 2 - 117 -1.937845 1 Cs d 2 122 1.371262 1 Cs d 2 - 109 -1.012622 1 Cs d -1 127 -0.948988 1 Cs d 2 - 104 0.827866 1 Cs d -1 114 0.795704 1 Cs d -1 - 132 0.638466 1 Cs d 2 119 -0.563058 1 Cs d -1 - + 109 2.343061 1 Cs d -1 104 -1.915563 1 Cs d -1 + 114 -1.841144 1 Cs d -1 119 1.302835 1 Cs d -1 + 111 1.063089 1 Cs d 1 124 -0.901633 1 Cs d -1 + 106 -0.869125 1 Cs d 1 110 0.850266 1 Cs d 0 + 116 -0.835361 1 Cs d 1 105 -0.695132 1 Cs d 0 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -2.3D-16, 7.3D-17, 1.2D-16, r^2= 1.4D-03 + MO Center= -4.4D-13, 3.4D-13, 2.5D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.031662 1 Cs d -2 103 -1.660980 1 Cs d -2 - 113 -1.596452 1 Cs d -2 110 1.496649 1 Cs d 0 - 105 -1.223582 1 Cs d 0 115 -1.176046 1 Cs d 0 - 118 1.129685 1 Cs d -2 120 0.832197 1 Cs d 0 - 123 -0.781803 1 Cs d -2 112 -0.633371 1 Cs d 2 - + 112 1.944023 1 Cs d 2 107 -1.589330 1 Cs d 2 + 117 -1.527586 1 Cs d 2 111 1.335210 1 Cs d 1 + 108 -1.227046 1 Cs d -2 106 -1.091597 1 Cs d 1 + 122 1.080954 1 Cs d 2 116 -1.049189 1 Cs d 1 + 103 1.003168 1 Cs d -2 113 0.964196 1 Cs d -2 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= 5.4D-16, 6.2D-17, -1.3D-16, r^2= 1.6D-03 + MO Center= -1.0D-14, 2.5D-14, 6.5D-15, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -2450,89 +2454,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 1.1D-16, -1.9D-17, 3.0D-17, r^2= 8.5D-04 + MO Center= 3.0D-15, -4.2D-15, -4.1D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.830484 1 Cs px 53 -3.752096 1 Cs px - 56 3.157048 1 Cs px 47 -2.497786 1 Cs px - 59 -2.484039 1 Cs px 62 1.828732 1 Cs px - 65 -1.292513 1 Cs px 68 0.888809 1 Cs px - 71 -0.543337 1 Cs px 74 0.291361 1 Cs px - + 51 3.254294 1 Cs py 54 -3.187698 1 Cs py + 57 2.682158 1 Cs py 48 -2.122063 1 Cs py + 60 -2.110384 1 Cs py 52 1.909482 1 Cs pz + 55 -1.870406 1 Cs pz 58 1.573777 1 Cs pz + 63 1.553650 1 Cs py 49 -1.245137 1 Cs pz + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -2.0D-18, -6.9D-17, 3.3D-17, r^2= 8.5D-04 + MO Center= -1.7D-15, 8.4D-16, -1.8D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.825000 1 Cs py 54 -3.746724 1 Cs py - 57 3.152528 1 Cs py 48 -2.494209 1 Cs py - 60 -2.480483 1 Cs py 63 1.826113 1 Cs py - 66 -1.290663 1 Cs py 69 0.887536 1 Cs py - 72 -0.542559 1 Cs py 75 0.290944 1 Cs py - + 50 2.360770 1 Cs px 52 2.359568 1 Cs pz + 53 -2.312458 1 Cs px 55 -2.311282 1 Cs pz + 56 1.945724 1 Cs px 58 1.944733 1 Cs pz + 51 -1.894979 1 Cs py 54 1.856200 1 Cs py + 57 -1.561824 1 Cs py 47 -1.539413 1 Cs px + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.7D-17, -9.9D-17, 7.7D-18, r^2= 8.5D-04 + MO Center= 2.8D-13, 3.0D-13, -1.5D-13, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.832636 1 Cs pz 55 -3.754203 1 Cs pz - 58 3.158821 1 Cs pz 49 -2.499188 1 Cs pz - 61 -2.485434 1 Cs pz 64 1.829759 1 Cs pz - 67 -1.293239 1 Cs pz 70 0.889308 1 Cs pz - 73 -0.543642 1 Cs pz 76 0.291524 1 Cs pz - + 50 2.943352 1 Cs px 53 -2.883118 1 Cs px + 56 2.425882 1 Cs px 52 -2.349055 1 Cs pz + 55 2.300983 1 Cs pz 58 -1.936068 1 Cs pz + 47 -1.919303 1 Cs px 59 -1.908741 1 Cs px + 49 1.531774 1 Cs pz 61 1.523344 1 Cs pz + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -6.7D-17, 2.3D-17, -3.2D-17, r^2= 5.0D-04 + MO Center= -2.4D-15, 1.2D-15, -2.6D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.057469 1 Cs d 1 101 -1.685078 1 Cs d 1 - 111 -1.576509 1 Cs d 1 116 1.083310 1 Cs d 1 - 121 -0.752777 1 Cs d 1 107 0.552803 1 Cs d 2 - 126 0.525851 1 Cs d 1 104 0.466168 1 Cs d -1 - 102 -0.452749 1 Cs d 2 112 -0.423578 1 Cs d 2 - + 106 1.574309 1 Cs d 1 101 -1.289368 1 Cs d 1 + 111 -1.206294 1 Cs d 1 107 -1.170590 1 Cs d 2 + 102 0.958720 1 Cs d 2 112 0.896950 1 Cs d 2 + 116 0.828914 1 Cs d 1 104 -0.648318 1 Cs d -1 + 117 -0.616346 1 Cs d 2 103 0.590007 1 Cs d -2 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.2D-16, -9.1D-17, 2.1D-17, r^2= 5.0D-04 + MO Center= -3.9D-15, 3.0D-15, 5.0D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.426594 1 Cs d 2 104 1.303979 1 Cs d -1 - 102 -1.168388 1 Cs d 2 112 -1.093109 1 Cs d 2 - 99 -1.067965 1 Cs d -1 109 -0.999157 1 Cs d -1 - 117 0.751138 1 Cs d 2 106 -0.723748 1 Cs d 1 - 105 -0.708261 1 Cs d 0 114 0.686578 1 Cs d -1 - + 103 1.338841 1 Cs d -2 104 1.231822 1 Cs d -1 + 98 -1.096518 1 Cs d -2 108 -1.025869 1 Cs d -2 + 99 -1.008868 1 Cs d -1 109 -0.943867 1 Cs d -1 + 107 -0.786132 1 Cs d 2 106 -0.722090 1 Cs d 1 + 113 0.704934 1 Cs d -2 114 0.648586 1 Cs d -1 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 7.1D-19, 8.5D-17, 3.9D-18, r^2= 5.0D-04 + MO Center= -3.5D-14, -3.6D-14, 1.7D-14, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -1.317643 1 Cs d 2 103 1.230598 1 Cs d -2 - 104 1.178628 1 Cs d -1 102 1.079156 1 Cs d 2 - 98 -1.007866 1 Cs d -2 112 1.009627 1 Cs d 2 - 99 -0.965303 1 Cs d -1 108 -0.942930 1 Cs d -2 - 109 -0.903108 1 Cs d -1 117 -0.693773 1 Cs d 2 - + 103 1.615576 1 Cs d -2 98 -1.323166 1 Cs d -2 + 108 -1.237914 1 Cs d -2 107 1.187148 1 Cs d 2 + 102 -0.972280 1 Cs d 2 112 -0.909637 1 Cs d 2 + 113 0.850642 1 Cs d -2 104 -0.720489 1 Cs d -1 + 117 0.625064 1 Cs d 2 99 0.590084 1 Cs d -1 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -5.9D-17, 6.6D-18, 4.9D-17, r^2= 5.0D-04 + MO Center= -2.0D-15, 2.8D-15, 1.5D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.635975 1 Cs d -2 98 -1.339872 1 Cs d -2 - 108 -1.253544 1 Cs d -2 104 -1.149588 1 Cs d -1 - 99 0.941518 1 Cs d -1 109 0.880856 1 Cs d -1 - 113 0.861383 1 Cs d -2 107 0.660551 1 Cs d 2 - 114 -0.605287 1 Cs d -1 118 -0.598563 1 Cs d -2 - + 104 1.354262 1 Cs d -1 105 1.349892 1 Cs d 0 + 99 -1.109148 1 Cs d -1 100 -1.105568 1 Cs d 0 + 106 1.039361 1 Cs d 1 109 -1.037686 1 Cs d -1 + 110 -1.034337 1 Cs d 0 101 -0.851242 1 Cs d 1 + 111 -0.796397 1 Cs d 1 114 0.713054 1 Cs d -1 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -3.1D-17, 5.1D-17, -2.8D-17, r^2= 5.0D-04 + MO Center= -2.7D-15, 9.0D-16, -2.4D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.946497 1 Cs d 0 100 -1.594191 1 Cs d 0 - 110 -1.491478 1 Cs d 0 115 1.024880 1 Cs d 0 - 103 0.755062 1 Cs d -2 120 -0.712175 1 Cs d 0 - 98 -0.618400 1 Cs d -2 108 -0.578557 1 Cs d -2 - 107 0.510219 1 Cs d 2 125 0.497489 1 Cs d 0 - + 105 1.498503 1 Cs d 0 100 -1.227282 1 Cs d 0 + 107 -1.157110 1 Cs d 2 110 -1.148208 1 Cs d 0 + 102 0.947679 1 Cs d 2 112 0.886620 1 Cs d 2 + 106 -0.826748 1 Cs d 1 115 0.789000 1 Cs d 0 + 104 -0.694814 1 Cs d -1 101 0.677111 1 Cs d 1 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= -1.6D-16, -1.4D-16, 4.0D-17, r^2= 5.9D-04 + MO Center= -4.7D-16, -1.8D-15, 1.7D-15, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -2540,39 +2544,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.4D-17, -4.6D-17, 1.3D-17, r^2= 2.8D-04 + MO Center= 1.5D-15, 5.1D-15, -2.3D-15, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.414934 1 Cs pz 52 -2.195199 1 Cs pz - 55 1.832617 1 Cs pz 46 -1.805617 1 Cs pz - 58 -1.497369 1 Cs pz 61 1.185666 1 Cs pz - 48 -1.095321 1 Cs py 51 0.995658 1 Cs py - 64 -0.882757 1 Cs pz 54 -0.831205 1 Cs py - + 48 2.224020 1 Cs py 51 -2.021656 1 Cs py + 54 1.687739 1 Cs py 45 -1.662873 1 Cs py + 57 -1.378994 1 Cs py 49 -1.167930 1 Cs pz + 60 1.091933 1 Cs py 52 1.061660 1 Cs pz + 47 0.934904 1 Cs px 55 -0.886306 1 Cs pz + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -6.6D-18, 1.4D-17, 2.5D-17, r^2= 2.8D-04 + MO Center= -5.9D-16, 8.8D-17, -4.2D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.042361 1 Cs py 51 -1.856526 1 Cs py - 47 1.602579 1 Cs px 54 1.549883 1 Cs py - 45 -1.527049 1 Cs py 50 -1.456760 1 Cs px - 57 -1.266357 1 Cs py 53 1.216147 1 Cs px - 44 -1.198229 1 Cs px 60 1.002743 1 Cs py - + 49 2.346967 1 Cs pz 52 -2.133416 1 Cs pz + 55 1.781039 1 Cs pz 46 -1.754799 1 Cs pz + 58 -1.455226 1 Cs pz 61 1.152296 1 Cs pz + 47 1.012437 1 Cs px 50 -0.920316 1 Cs px + 64 -0.857912 1 Cs pz 48 0.806900 1 Cs py + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.1D-16, -1.1D-16, 2.4D-17, r^2= 2.8D-04 + MO Center= -4.3D-15, 2.3D-15, 6.7D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.112670 1 Cs px 50 -1.920438 1 Cs px - 53 1.603239 1 Cs px 44 -1.579618 1 Cs px - 48 -1.346627 1 Cs py 56 -1.309952 1 Cs px - 51 1.224097 1 Cs py 59 1.037263 1 Cs px - 54 -1.021913 1 Cs py 45 1.006857 1 Cs py - + 47 2.298977 1 Cs px 50 -2.089793 1 Cs px + 53 1.744621 1 Cs px 44 -1.718918 1 Cs px + 56 -1.425470 1 Cs px 48 -1.259770 1 Cs py + 51 1.145143 1 Cs py 59 1.128735 1 Cs px + 54 -0.955999 1 Cs py 45 0.941915 1 Cs py + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= 4.8D-17, 1.3D-17, 3.7D-18, r^2= 2.1D-04 + MO Center= -6.9D-17, -2.2D-15, 2.0D-16, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -2580,39 +2584,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -2.8D-17, -2.8D-19, -2.8D-17, r^2= 8.3D-05 + MO Center= -5.4D-16, -4.1D-16, 2.1D-16, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.452012 1 Cs px 41 -1.294540 1 Cs px - 47 -1.186685 1 Cs px 46 1.026104 1 Cs pz - 50 0.957619 1 Cs px 43 -0.914822 1 Cs pz - 49 -0.838603 1 Cs pz 53 -0.792353 1 Cs px - 52 0.676728 1 Cs pz 56 0.655487 1 Cs px - + 46 1.476069 1 Cs pz 43 -1.315987 1 Cs pz + 49 -1.206345 1 Cs pz 52 0.973485 1 Cs pz + 45 0.936781 1 Cs py 42 -0.835186 1 Cs py + 55 -0.805481 1 Cs pz 48 -0.765602 1 Cs py + 58 0.666347 1 Cs pz 51 0.617818 1 Cs py + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -5.3D-18, -2.3D-19, 1.0D-17, r^2= 8.3D-05 + MO Center= 2.8D-15, -4.6D-15, 1.6D-15, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.733469 1 Cs py 42 -1.545473 1 Cs py - 48 -1.416711 1 Cs py 51 1.143243 1 Cs py - 54 -0.945943 1 Cs py 57 0.782547 1 Cs py - 60 -0.626966 1 Cs py 44 0.533817 1 Cs px - 41 -0.475924 1 Cs px 63 0.470531 1 Cs py - + 44 1.270016 1 Cs px 45 -1.248243 1 Cs py + 41 -1.132281 1 Cs px 42 1.112869 1 Cs py + 47 -1.037945 1 Cs px 48 1.020150 1 Cs py + 50 0.837590 1 Cs px 51 -0.823231 1 Cs py + 53 -0.693039 1 Cs px 54 0.681158 1 Cs py + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.3D-17, -2.5D-18, 4.3D-17, r^2= 8.3D-05 + MO Center= 4.8D-17, 6.7D-17, -2.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.495656 1 Cs pz 43 -1.333450 1 Cs pz - 49 -1.222353 1 Cs pz 52 0.986403 1 Cs pz - 44 -0.954162 1 Cs px 41 0.850682 1 Cs px - 55 -0.816170 1 Cs pz 47 0.779807 1 Cs px - 58 0.675190 1 Cs pz 50 -0.629281 1 Cs px - + 44 1.201415 1 Cs px 41 -1.071120 1 Cs px + 46 -0.996128 1 Cs pz 47 -0.981879 1 Cs px + 45 0.931695 1 Cs py 43 0.888097 1 Cs pz + 42 -0.830652 1 Cs py 49 0.814105 1 Cs pz + 50 0.792347 1 Cs px 48 -0.761445 1 Cs py + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= 6.4D-18, -3.8D-19, -6.1D-18, r^2= 7.7D-05 + MO Center= -5.4D-15, 8.1D-15, -2.0D-15, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -2620,39 +2624,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -6.2D-18, 5.1D-18, -2.4D-18, r^2= 2.0D-05 + MO Center= 3.6D-18, 8.5D-18, -3.7D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.236657 1 Cs px 41 -1.120272 1 Cs px - 44 0.790507 1 Cs px 47 -0.594510 1 Cs px - 39 -0.518410 1 Cs py 50 0.482522 1 Cs px - 42 0.469621 1 Cs py 53 -0.405309 1 Cs px - 56 0.338939 1 Cs px 45 -0.331383 1 Cs py - + 38 1.076505 1 Cs px 41 -0.975192 1 Cs px + 44 0.688133 1 Cs px 39 0.632684 1 Cs py + 42 -0.573141 1 Cs py 40 -0.526528 1 Cs pz + 47 -0.517518 1 Cs px 43 0.476976 1 Cs pz + 50 0.420034 1 Cs px 45 0.404430 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -3.8D-18, 3.3D-18, 1.6D-18, r^2= 2.0D-05 + MO Center= 8.3D-18, -2.6D-17, 2.0D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.250288 1 Cs py 42 -1.132620 1 Cs py - 45 0.799221 1 Cs py 48 -0.601063 1 Cs py - 38 0.500071 1 Cs px 51 0.487841 1 Cs py - 41 -0.453008 1 Cs px 54 -0.409777 1 Cs py - 57 0.342675 1 Cs py 44 0.319660 1 Cs px - + 40 1.224648 1 Cs pz 43 -1.109393 1 Cs pz + 46 0.782831 1 Cs pz 49 -0.588737 1 Cs pz + 39 0.489671 1 Cs py 52 0.477837 1 Cs pz + 42 -0.443587 1 Cs py 55 -0.401373 1 Cs pz + 58 0.335648 1 Cs pz 45 0.313012 1 Cs py + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -6.8D-19, -1.7D-18, 4.8D-18, r^2= 2.0D-05 + MO Center= 7.0D-15, -1.0D-14, 2.2D-15, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.332282 1 Cs pz 43 -1.206898 1 Cs pz - 46 0.851634 1 Cs pz 49 -0.640481 1 Cs pz - 52 0.519834 1 Cs pz 55 -0.436650 1 Cs pz - 58 0.365148 1 Cs pz 61 -0.294470 1 Cs pz - 38 -0.238733 1 Cs px 64 0.221835 1 Cs pz - + 39 1.093763 1 Cs py 42 -0.990826 1 Cs py + 38 -0.762023 1 Cs px 45 0.699165 1 Cs py + 41 0.690307 1 Cs px 48 -0.525815 1 Cs py + 44 -0.487107 1 Cs px 51 0.426767 1 Cs py + 47 0.366334 1 Cs px 54 -0.358476 1 Cs py + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= 2.9D-19, -8.1D-19, 4.4D-18, r^2= 2.7D-05 + MO Center= -1.9D-15, 2.3D-15, -3.2D-16, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -2660,9 +2664,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 3.4D-18, -5.0D-18, 2.6D-17, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687641D+05 + MO Center= 8.8D-15, 2.0D-15, -7.9D-15, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -2670,375 +2674,375 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -1.5D-17, 3.5D-18, -2.4D-17, r^2= 3.9D-06 + MO Center= 3.5D-17, -1.0D-16, 1.4D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.905508 1 Cs pz 35 0.740549 1 Cs px - 40 -0.641874 1 Cs pz 38 -0.524942 1 Cs px - 43 0.377085 1 Cs pz 41 0.308391 1 Cs px - 46 -0.251964 1 Cs pz 44 -0.206063 1 Cs px - 49 0.192237 1 Cs pz 36 -0.184503 1 Cs py - + 36 1.105757 1 Cs py 39 -0.783822 1 Cs py + 42 0.460476 1 Cs py 35 -0.388369 1 Cs px + 45 -0.307685 1 Cs py 38 0.275297 1 Cs px + 48 0.234749 1 Cs py 51 -0.193391 1 Cs py + 37 -0.169906 1 Cs pz 54 0.163899 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 3.6D-18, -3.8D-18, -4.2D-18, r^2= 3.9D-06 + MO Center= -2.9D-17, -1.6D-17, -3.5D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.867337 1 Cs py 39 -0.614816 1 Cs py - 37 0.608945 1 Cs pz 35 -0.528497 1 Cs px - 40 -0.431654 1 Cs pz 38 0.374628 1 Cs px - 42 0.361190 1 Cs py 43 0.253586 1 Cs pz - 45 -0.241343 1 Cs py 41 -0.220085 1 Cs px - + 37 0.873893 1 Cs pz 35 0.702518 1 Cs px + 40 -0.619464 1 Cs pz 38 -0.497984 1 Cs px + 36 0.381020 1 Cs py 43 0.363920 1 Cs pz + 41 0.292553 1 Cs px 39 -0.270088 1 Cs py + 46 -0.243167 1 Cs pz 44 -0.195481 1 Cs px + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 7.2D-18, 8.5D-18, -5.5D-18, r^2= 3.9D-06 + MO Center= -8.6D-15, -1.8D-15, 7.7D-15, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.784909 1 Cs py 35 0.758074 1 Cs px - 39 -0.556387 1 Cs py 38 -0.537364 1 Cs px - 37 -0.460043 1 Cs pz 40 0.326104 1 Cs pz - 42 0.326864 1 Cs py 41 0.315689 1 Cs px - 45 -0.218407 1 Cs py 44 -0.210939 1 Cs px - + 35 0.870652 1 Cs px 37 -0.780923 1 Cs pz + 38 -0.617166 1 Cs px 40 0.553561 1 Cs pz + 41 0.362570 1 Cs px 43 -0.325204 1 Cs pz + 44 -0.242265 1 Cs px 46 0.217297 1 Cs pz + 36 0.185801 1 Cs py 47 0.184837 1 Cs px + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= 3.6D-19, 2.1D-19, 2.4D-19, r^2= 2.7D-06 + MO Center= -8.2D-18, 1.4D-17, -1.4D-17, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 9 2.364470 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -3.0D-19, -1.9D-20, -8.9D-19, r^2= 5.1D-07 + MO Center= 6.4D-20, -4.8D-19, 2.7D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.783907 1 Cs pz 32 0.675675 1 Cs px - 37 -0.391270 1 Cs pz 35 -0.337249 1 Cs px - 33 -0.334460 1 Cs py 40 0.187422 1 Cs pz - 36 0.166938 1 Cs py 38 0.161545 1 Cs px - 43 -0.106589 1 Cs pz 41 -0.091873 1 Cs px - + 34 0.856003 1 Cs pz 33 0.661409 1 Cs py + 37 -0.427255 1 Cs pz 36 -0.330128 1 Cs py + 40 0.204659 1 Cs pz 39 0.158134 1 Cs py + 43 -0.116392 1 Cs pz 32 -0.112731 1 Cs px + 42 -0.089933 1 Cs py 46 0.079232 1 Cs pz + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -6.0D-20, -2.0D-19, -6.9D-19, r^2= 5.1D-07 + MO Center= -3.4D-19, -2.9D-19, 1.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.752195 1 Cs pz 32 0.733591 1 Cs px - 37 0.375442 1 Cs pz 35 -0.366156 1 Cs px - 33 -0.280995 1 Cs py 40 -0.179840 1 Cs pz - 38 0.175392 1 Cs px 36 0.140253 1 Cs py - 43 0.102277 1 Cs pz 41 -0.099748 1 Cs px - + 32 0.855376 1 Cs px 33 0.581358 1 Cs py + 35 -0.426942 1 Cs px 34 -0.336550 1 Cs pz + 36 -0.290172 1 Cs py 38 0.204509 1 Cs px + 37 0.167982 1 Cs pz 39 0.138995 1 Cs py + 41 -0.116307 1 Cs px 40 -0.080465 1 Cs pz + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.3D-19, 3.4D-19, 1.3D-19, r^2= 5.1D-07 + MO Center= -4.2D-19, 1.7D-18, -8.2D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.996037 1 Cs py 36 -0.497150 1 Cs py - 32 0.433841 1 Cs px 39 0.238139 1 Cs py - 35 -0.216542 1 Cs px 42 -0.135433 1 Cs py - 38 0.103726 1 Cs px 45 0.092193 1 Cs py - 48 -0.071291 1 Cs py 41 -0.058990 1 Cs px - - Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= 3.0D-20, -2.4D-19, 1.5D-19, r^2= 7.3D-07 + 32 0.662220 1 Cs px 33 -0.638335 1 Cs py + 34 0.580435 1 Cs pz 35 -0.330533 1 Cs px + 36 0.318611 1 Cs py 37 -0.289711 1 Cs pz + 38 0.158328 1 Cs px 39 -0.152618 1 Cs py + 40 0.138774 1 Cs pz 41 -0.090043 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= 1.8D-18, -3.6D-19, 6.4D-19, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878793 1 Cs s 9 -1.436682 1 Cs s - 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 8 1.878792 1 Cs s 9 -1.436681 1 Cs s + 7 -1.410141 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= 5.4D-20, -6.0D-20, -4.0D-21, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.114945D+06 + MO Center= 8.0D-20, 2.1D-19, -1.8D-19, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 7 1.394636 1 Cs s 6 -1.197367 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218585 1 Cs s 13 0.164423 1 Cs s - 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= -2.2D-20, -4.0D-20, 1.0D-20, r^2= 3.3D-08 + 12 -0.218586 1 Cs s 13 0.164423 1 Cs s + 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 1.1D-20, 4.1D-20, -2.7D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267698 1 Cs s 5 1.192455 1 Cs s - 7 0.720826 1 Cs s 8 -0.432172 1 Cs s - 9 0.271507 1 Cs s 10 -0.182206 1 Cs s - 4 0.161174 1 Cs s 11 0.129072 1 Cs s - 12 -0.095088 1 Cs s 13 0.071754 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= -1.5D-20, -7.7D-21, 5.0D-21, r^2= 6.8D-09 + 6 -1.267627 1 Cs s 5 1.192288 1 Cs s + 7 0.720804 1 Cs s 8 -0.432161 1 Cs s + 9 0.271500 1 Cs s 10 -0.182201 1 Cs s + 4 0.161304 1 Cs s 11 0.129068 1 Cs s + 12 -0.095085 1 Cs s 13 0.071752 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 7.3D-21, 1.6D-20, 1.4D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.309296 1 Cs s 4 -1.173129 1 Cs s - 6 -0.694800 1 Cs s 7 0.317162 1 Cs s - 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s - 9 0.116766 1 Cs s 10 -0.079017 1 Cs s - 11 0.056263 1 Cs s 2 -0.053589 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -6.6D-21, 5.6D-21, 2.6D-21, r^2= 1.3D-09 + 5 1.308948 1 Cs s 4 -1.172444 1 Cs s + 6 -0.694732 1 Cs s 7 0.317145 1 Cs s + 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s + 9 0.116759 1 Cs s 10 -0.079012 1 Cs s + 2 -0.056201 1 Cs s 11 0.056259 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 6.2D-21, 4.0D-21, 5.0D-22, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.299719 1 Cs s 3 -1.104427 1 Cs s - 5 -0.718416 1 Cs s 6 0.305644 1 Cs s - 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s - 8 0.077995 1 Cs s 9 -0.049631 1 Cs s - 10 0.033727 1 Cs s 1 -0.033174 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 2.7D-21, 5.7D-21, 2.3D-22, r^2= 3.4D-10 + 4 1.291350 1 Cs s 3 -1.085827 1 Cs s + 5 -0.715917 1 Cs s 6 0.304819 1 Cs s + 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s + 8 0.077791 1 Cs s 9 -0.049500 1 Cs s + 1 -0.039421 1 Cs s 10 0.033638 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 2.6D-22, -2.1D-21, -2.6D-21, r^2= 3.5D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.422409 1 Cs s 2 -1.242480 1 Cs s - 4 -0.798905 1 Cs s 5 0.348898 1 Cs s - 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s - 7 0.061727 1 Cs s 8 -0.036196 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= 5.3D-22, -1.4D-22, -6.4D-22, r^2= 5.3D-11 + 3 1.439028 1 Cs s 2 -1.239554 1 Cs s + 4 -0.814795 1 Cs s 5 0.356529 1 Cs s + 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s + 7 0.063044 1 Cs s 8 -0.036962 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 1.1D-23, 2.2D-22, -1.1D-22, r^2= 5.1D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377416 1 Cs s 2 -1.340065 1 Cs s - 3 0.697030 1 Cs s 4 -0.302199 1 Cs s - 5 0.126097 1 Cs s 6 -0.051417 1 Cs s - - + 1 1.377366 1 Cs s 2 -1.340151 1 Cs s + 3 0.692379 1 Cs s 4 -0.298209 1 Cs s + 5 0.124146 1 Cs s 6 -0.050580 1 Cs s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.328426D+03 - MO Center= 8.8D-17, -8.7D-17, 5.4D-17, r^2= 2.4D-04 + MO Center= 2.2D-14, -2.9D-14, -1.9D-14, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s 14 0.188379 1 Cs s 17 0.147481 1 Cs s 13 0.085109 1 Cs s 12 0.034255 1 Cs s - + Vector 2 Occ=1.000000D+00 E=-2.122354D+02 - MO Center= -1.5D-12, 1.8D-12, -3.2D-12, r^2= 4.1D-03 + MO Center= 4.2D-11, 4.1D-11, -5.9D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589642 1 Cs s 18 0.415856 1 Cs s 16 -0.215906 1 Cs s 20 0.166808 1 Cs s 15 -0.146751 1 Cs s 17 -0.082684 1 Cs s 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s - + Vector 3 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 1.7D-14, -9.8D-14, -6.3D-14, r^2= 3.3D-03 + MO Center= 4.0D-12, -1.8D-11, -1.0D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.315833 1 Cs py 63 0.241209 1 Cs py - 57 0.216819 1 Cs py 61 0.202327 1 Cs pz - 64 0.154522 1 Cs pz 58 0.138897 1 Cs pz - 54 0.099350 1 Cs py 66 0.066674 1 Cs py - 55 0.063645 1 Cs pz 59 -0.053902 1 Cs px - + 59 0.236638 1 Cs px 61 0.231206 1 Cs pz + 60 -0.184768 1 Cs py 62 0.180726 1 Cs px + 64 0.176577 1 Cs pz 56 0.162451 1 Cs px + 58 0.158722 1 Cs pz 63 -0.141111 1 Cs py + 57 -0.126842 1 Cs py 53 0.074438 1 Cs px + Vector 4 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= -5.3D-13, -2.4D-13, 2.3D-13, r^2= 3.3D-03 + MO Center= 2.4D-12, -2.2D-11, -1.5D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.321069 1 Cs px 62 0.245208 1 Cs px - 56 0.220413 1 Cs px 60 0.144526 1 Cs py - 61 -0.140069 1 Cs pz 63 0.110378 1 Cs py - 64 -0.106974 1 Cs pz 53 0.100997 1 Cs px - 57 0.099217 1 Cs py 58 -0.096157 1 Cs pz - + 60 0.290432 1 Cs py 61 0.243156 1 Cs pz + 63 0.221810 1 Cs py 57 0.199381 1 Cs py + 64 0.185704 1 Cs pz 58 0.166926 1 Cs pz + 54 0.091360 1 Cs py 55 0.076489 1 Cs pz + 66 0.061312 1 Cs py 67 0.051332 1 Cs pz + Vector 5 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 1.7D-12, -1.3D-12, 2.6D-12, r^2= 3.3D-03 + MO Center= -3.8D-11, -2.0D-11, 2.3D-11, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.288161 1 Cs pz 64 0.220075 1 Cs pz - 58 0.197822 1 Cs pz 59 0.193912 1 Cs px - 60 -0.151506 1 Cs py 62 0.148095 1 Cs px - 56 0.133120 1 Cs px 63 -0.115709 1 Cs py - 57 -0.104008 1 Cs py 55 0.090646 1 Cs pz - + 59 0.295768 1 Cs px 62 0.225885 1 Cs px + 56 0.203044 1 Cs px 61 -0.176101 1 Cs pz + 60 0.158438 1 Cs py 64 -0.134493 1 Cs pz + 58 -0.120893 1 Cs pz 63 0.121003 1 Cs py + 57 0.108767 1 Cs py 53 0.093038 1 Cs px + Vector 6 Occ=1.000000D+00 E=-4.576573D+01 - MO Center= -4.1D-12, 7.0D-13, -1.1D-11, r^2= 2.8D-02 + MO Center= 3.9D-10, -2.2D-12, -1.4D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881682 1 Cs s 19 -0.614441 1 Cs s 22 0.396826 1 Cs s 18 -0.295468 1 Cs s 16 0.106036 1 Cs s 15 0.068538 1 Cs s 17 0.043425 1 Cs s 14 0.032623 1 Cs s - + Vector 7 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= 4.9D-12, -9.3D-13, 7.2D-13, r^2= 2.8D-02 + MO Center= -1.5D-10, 1.7D-11, -2.8D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.555130 1 Cs px 65 0.288854 1 Cs px - 71 0.260704 1 Cs px 59 -0.210813 1 Cs px - 56 -0.135415 1 Cs px 62 -0.108322 1 Cs px - 70 0.070534 1 Cs pz 69 -0.063789 1 Cs py - 53 -0.058922 1 Cs px 67 0.036701 1 Cs pz - + 68 0.462167 1 Cs px 69 -0.278488 1 Cs py + 65 0.240482 1 Cs px 71 0.217046 1 Cs px + 59 -0.175510 1 Cs px 70 0.161430 1 Cs pz + 66 -0.144907 1 Cs py 72 -0.130786 1 Cs py + 56 -0.112738 1 Cs px 60 0.105757 1 Cs py + Vector 8 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -4.9D-13, -3.9D-12, 1.1D-12, r^2= 2.8D-02 + MO Center= -3.5D-11, -7.3D-11, 1.1D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.526060 1 Cs py 66 0.273728 1 Cs py - 72 0.247052 1 Cs py 60 -0.199774 1 Cs py - 70 -0.182947 1 Cs pz 57 -0.128324 1 Cs py - 63 -0.102650 1 Cs py 67 -0.095194 1 Cs pz - 73 -0.085917 1 Cs pz 68 0.083693 1 Cs px - + 70 0.403706 1 Cs pz 68 -0.296318 1 Cs px + 69 -0.257742 1 Cs py 67 0.210062 1 Cs pz + 73 0.189591 1 Cs pz 65 -0.154185 1 Cs px + 61 -0.153309 1 Cs pz 71 -0.139159 1 Cs px + 66 -0.134112 1 Cs py 72 -0.121043 1 Cs py + Vector 9 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -8.4D-13, 2.9D-12, 9.7D-12, r^2= 2.8D-02 + MO Center= -5.3D-11, -2.4D-12, -1.2D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.527986 1 Cs pz 67 0.274730 1 Cs pz - 73 0.247957 1 Cs pz 61 -0.200505 1 Cs pz - 69 0.190802 1 Cs py 58 -0.128794 1 Cs pz - 64 -0.103025 1 Cs pz 66 0.099281 1 Cs py - 72 0.089606 1 Cs py 60 -0.072458 1 Cs py - + 69 0.416206 1 Cs py 70 0.358016 1 Cs pz + 66 0.216566 1 Cs py 72 0.195462 1 Cs py + 67 0.186288 1 Cs pz 73 0.168134 1 Cs pz + 60 -0.158056 1 Cs py 61 -0.135958 1 Cs pz + 68 0.125742 1 Cs px 57 -0.101527 1 Cs py + Vector 10 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 7.2D-13, -3.5D-13, 1.6D-13, r^2= 2.5D-02 + MO Center= -3.5D-11, -1.1D-11, -8.7D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.218183 1 Cs d -2 133 0.201050 1 Cs d -2 - 130 0.191191 1 Cs d 0 129 -0.185319 1 Cs d -1 - 135 0.176177 1 Cs d 0 134 -0.170766 1 Cs d -1 - 123 0.131782 1 Cs d -2 131 0.131681 1 Cs d 1 - 136 0.121341 1 Cs d 1 125 0.115478 1 Cs d 0 - + 131 0.331720 1 Cs d 1 136 0.305671 1 Cs d 1 + 126 0.200357 1 Cs d 1 129 -0.156336 1 Cs d -1 + 134 -0.144059 1 Cs d -1 141 0.112324 1 Cs d 1 + 128 0.099470 1 Cs d -2 124 -0.094426 1 Cs d -1 + 133 0.091659 1 Cs d -2 121 0.079535 1 Cs d 1 + Vector 11 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 4.5D-14, 5.3D-14, -4.2D-13, r^2= 2.5D-02 + MO Center= -2.2D-11, 1.1D-10, 1.9D-10, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.338502 1 Cs d 1 136 0.311920 1 Cs d 1 - 126 0.204453 1 Cs d 1 129 0.133106 1 Cs d -1 - 134 0.122653 1 Cs d -1 141 0.114621 1 Cs d 1 - 130 -0.103746 1 Cs d 0 135 -0.095599 1 Cs d 0 - 121 0.081161 1 Cs d 1 124 0.080395 1 Cs d -1 - + 128 0.215485 1 Cs d -2 130 0.208936 1 Cs d 0 + 133 0.198563 1 Cs d -2 135 0.192528 1 Cs d 0 + 129 0.175628 1 Cs d -1 134 0.161836 1 Cs d -1 + 132 0.154106 1 Cs d 2 137 0.142004 1 Cs d 2 + 123 0.130152 1 Cs d -2 125 0.126196 1 Cs d 0 + Vector 12 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 3.7D-13, 6.8D-13, 1.6D-13, r^2= 2.5D-02 + MO Center= -9.5D-12, 1.9D-11, -4.1D-11, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.271821 1 Cs d -2 133 0.250475 1 Cs d -2 - 132 0.230063 1 Cs d 2 137 0.211997 1 Cs d 2 - 123 0.164178 1 Cs d -2 127 0.138957 1 Cs d 2 - 131 -0.096747 1 Cs d 1 129 0.092409 1 Cs d -1 - 138 0.092042 1 Cs d -2 136 -0.089150 1 Cs d 1 - + 130 -0.253011 1 Cs d 0 129 0.244187 1 Cs d -1 + 135 -0.233142 1 Cs d 0 134 0.225012 1 Cs d -1 + 125 -0.152817 1 Cs d 0 124 0.147488 1 Cs d -1 + 128 0.093903 1 Cs d -2 133 0.086529 1 Cs d -2 + 140 -0.085673 1 Cs d 0 132 -0.084146 1 Cs d 2 + Vector 13 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -1.3D-13, -7.6D-14, -1.6D-13, r^2= 2.5D-02 + MO Center= 2.4D-12, 6.7D-11, -3.6D-12, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.288845 1 Cs d -1 134 0.266163 1 Cs d -1 - 130 0.214644 1 Cs d 0 135 0.197789 1 Cs d 0 - 124 0.174461 1 Cs d -1 125 0.129644 1 Cs d 0 - 132 -0.122131 1 Cs d 2 137 -0.112541 1 Cs d 2 - 139 0.097807 1 Cs d -1 127 -0.073767 1 Cs d 2 - + 128 0.279011 1 Cs d -2 133 0.257102 1 Cs d -2 + 123 0.168522 1 Cs d -2 131 -0.166075 1 Cs d 1 + 136 -0.153034 1 Cs d 1 129 -0.142302 1 Cs d -1 + 132 -0.136068 1 Cs d 2 134 -0.131127 1 Cs d -1 + 137 -0.125383 1 Cs d 2 126 -0.100309 1 Cs d 1 + Vector 14 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 4.6D-14, 5.1D-13, -2.0D-13, r^2= 2.5D-02 + MO Center= -4.4D-11, -5.2D-13, 5.7D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.256291 1 Cs d 2 137 0.236166 1 Cs d 2 - 130 0.226551 1 Cs d 0 135 0.208760 1 Cs d 0 - 127 0.154799 1 Cs d 2 128 -0.153189 1 Cs d -2 - 133 -0.141160 1 Cs d -2 125 0.136835 1 Cs d 0 - 123 -0.092526 1 Cs d -2 142 0.086783 1 Cs d 2 - + 132 0.308282 1 Cs d 2 137 0.284073 1 Cs d 2 + 130 -0.191092 1 Cs d 0 127 0.186201 1 Cs d 2 + 135 -0.176086 1 Cs d 0 125 -0.115419 1 Cs d 0 + 142 0.104388 1 Cs d 2 129 -0.103358 1 Cs d -1 + 134 -0.095241 1 Cs d -1 122 0.073915 1 Cs d 2 + Vector 15 Occ=1.000000D+00 E=-9.327654D+00 - MO Center= -1.8D-13, -8.4D-13, 1.8D-13, r^2= 1.5D-01 + MO Center= 1.1D-09, -2.0D-09, -1.1D-10, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.961887 1 Cs s 21 0.877515 1 Cs s 24 -0.579736 1 Cs s 22 0.489872 1 Cs s 19 -0.335449 1 Cs s 18 -0.152302 1 Cs s 16 0.049503 1 Cs s 15 0.031886 1 Cs s - + Vector 16 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 8.6D-13, 1.8D-13, 7.2D-14, r^2= 1.7D-01 + MO Center= 8.3D-10, -6.9D-10, 1.5D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.528503 1 Cs py 78 0.439930 1 Cs py - 69 -0.363801 1 Cs py 74 0.299134 1 Cs px - 77 0.249002 1 Cs px 68 -0.205912 1 Cs px - 66 -0.164355 1 Cs py 65 -0.093025 1 Cs px - 60 0.087150 1 Cs py 81 0.057013 1 Cs py - + 75 0.448746 1 Cs py 78 0.373540 1 Cs py + 76 0.371177 1 Cs pz 69 -0.308899 1 Cs py + 79 0.308970 1 Cs pz 70 -0.255504 1 Cs pz + 74 0.174421 1 Cs px 77 0.145190 1 Cs px + 66 -0.139552 1 Cs py 68 -0.120065 1 Cs px + Vector 17 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 4.9D-13, 2.6D-13, 1.1D-13, r^2= 1.7D-01 + MO Center= -4.5D-10, -1.5D-09, -1.4D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491870 1 Cs pz 79 0.409437 1 Cs pz - 70 -0.338584 1 Cs pz 74 -0.299208 1 Cs px - 77 -0.249063 1 Cs px 68 0.205963 1 Cs px - 75 0.195209 1 Cs py 78 0.162493 1 Cs py - 67 -0.152963 1 Cs pz 69 -0.134374 1 Cs py - + 75 0.392091 1 Cs py 74 -0.343784 1 Cs px + 78 0.326380 1 Cs py 76 -0.312482 1 Cs pz + 77 -0.286169 1 Cs px 69 -0.269900 1 Cs py + 79 -0.260112 1 Cs pz 68 0.236648 1 Cs px + 70 0.215100 1 Cs pz 66 -0.121933 1 Cs py + Vector 18 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= -2.1D-12, -5.7D-13, -1.3D-12, r^2= 1.7D-01 + MO Center= 6.9D-11, -1.1D-09, -4.8D-10, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.436534 1 Cs px 77 0.363374 1 Cs px - 76 0.356174 1 Cs pz 68 -0.300493 1 Cs px - 79 0.296482 1 Cs pz 70 -0.245176 1 Cs pz - 75 -0.228357 1 Cs py 78 -0.190086 1 Cs py - 69 0.157192 1 Cs py 65 -0.135754 1 Cs px - + 74 0.470061 1 Cs px 77 0.391283 1 Cs px + 76 -0.366266 1 Cs pz 68 -0.323572 1 Cs px + 79 -0.304883 1 Cs pz 70 0.252123 1 Cs pz + 65 -0.146181 1 Cs px 75 0.120248 1 Cs py + 67 0.113902 1 Cs pz 78 0.100095 1 Cs py + Vector 19 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -1.5D-13, -2.8D-13, 3.4D-13, r^2= 2.3D-01 + MO Center= 1.1D-08, -1.2D-08, -8.8D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.259120 1 Cs d -1 146 -0.247979 1 Cs d 1 - 145 -0.221380 1 Cs d 0 147 -0.203164 1 Cs d 2 - 149 0.200280 1 Cs d -1 151 -0.191669 1 Cs d 1 - 150 -0.171110 1 Cs d 0 143 -0.159470 1 Cs d -2 - 152 -0.157030 1 Cs d 2 148 -0.123258 1 Cs d -2 - + 143 0.440234 1 Cs d -2 148 0.340267 1 Cs d -2 + 138 0.186948 1 Cs d -2 128 -0.149091 1 Cs d -2 + 147 -0.139349 1 Cs d 2 144 0.108394 1 Cs d -1 + 152 -0.107706 1 Cs d 2 145 -0.102727 1 Cs d 0 + 133 -0.095844 1 Cs d -2 146 -0.093948 1 Cs d 1 + Vector 20 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 3.4D-13, 1.1D-13, -1.5D-13, r^2= 2.3D-01 + MO Center= 2.2D-09, -2.6D-09, 2.5D-09, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 -0.284670 1 Cs d 2 145 0.273746 1 Cs d 0 - 143 0.268216 1 Cs d -2 152 -0.220028 1 Cs d 2 - 150 0.211585 1 Cs d 0 148 0.207311 1 Cs d -2 - 142 -0.120887 1 Cs d 2 140 0.116248 1 Cs d 0 - 138 0.113899 1 Cs d -2 144 0.104039 1 Cs d -1 - + 147 0.437063 1 Cs d 2 152 0.337816 1 Cs d 2 + 142 0.185601 1 Cs d 2 143 0.177688 1 Cs d -2 + 132 -0.148017 1 Cs d 2 148 0.137339 1 Cs d -2 + 145 0.105000 1 Cs d 0 137 -0.095153 1 Cs d 2 + 144 -0.095354 1 Cs d -1 127 -0.091433 1 Cs d 2 + Vector 21 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 2.4D-13, 2.0D-12, 8.6D-14, r^2= 2.3D-01 + MO Center= 3.5D-10, -7.5D-11, 1.1D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.326636 1 Cs d 2 152 0.252465 1 Cs d 2 - 143 0.240257 1 Cs d -2 146 -0.224710 1 Cs d 1 - 148 0.185700 1 Cs d -2 151 -0.173684 1 Cs d 1 - 144 0.170184 1 Cs d -1 142 0.138708 1 Cs d 2 - 149 0.131540 1 Cs d -1 132 -0.110619 1 Cs d 2 - + 146 0.465399 1 Cs d 1 151 0.359718 1 Cs d 1 + 141 0.197634 1 Cs d 1 131 -0.157613 1 Cs d 1 + 144 -0.115253 1 Cs d -1 143 0.113172 1 Cs d -2 + 136 -0.101323 1 Cs d 1 126 -0.097361 1 Cs d 1 + 149 -0.089082 1 Cs d -1 148 0.087473 1 Cs d -2 + Vector 22 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 6.7D-14, 8.9D-13, -2.2D-13, r^2= 2.3D-01 + MO Center= -3.2D-10, 1.5D-08, -5.5D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.311562 1 Cs d -1 145 0.255440 1 Cs d 0 - 149 0.240814 1 Cs d -1 143 -0.219115 1 Cs d -2 - 150 0.197436 1 Cs d 0 148 -0.169359 1 Cs d -2 - 146 0.144109 1 Cs d 1 139 0.132306 1 Cs d -1 - 147 0.115122 1 Cs d 2 151 0.111385 1 Cs d 1 - + 145 0.460221 1 Cs d 0 150 0.355716 1 Cs d 0 + 140 0.195435 1 Cs d 0 130 -0.155860 1 Cs d 0 + 147 -0.153640 1 Cs d 2 152 -0.118752 1 Cs d 2 + 135 -0.100195 1 Cs d 0 125 -0.096278 1 Cs d 0 + 155 0.081566 1 Cs d 0 143 0.072824 1 Cs d -2 + Vector 23 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -6.8D-13, 1.9D-13, 1.1D-12, r^2= 2.3D-01 + MO Center= 1.1D-09, 4.2D-12, -4.2D-10, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.325549 1 Cs d 1 151 0.251624 1 Cs d 1 - 145 -0.233829 1 Cs d 0 143 0.203093 1 Cs d -2 - 144 0.200877 1 Cs d -1 150 -0.180732 1 Cs d 0 - 148 0.156976 1 Cs d -2 149 0.155263 1 Cs d -1 - 141 0.138246 1 Cs d 1 131 -0.110251 1 Cs d 1 - + 144 0.454533 1 Cs d -1 149 0.351319 1 Cs d -1 + 139 0.193020 1 Cs d -1 129 -0.153933 1 Cs d -1 + 146 0.131449 1 Cs d 1 151 0.101600 1 Cs d 1 + 147 0.099633 1 Cs d 2 134 -0.098957 1 Cs d -1 + 145 0.098408 1 Cs d 0 124 -0.095088 1 Cs d -1 + Vector 24 Occ=1.000000D+00 E=-1.307530D+00 - MO Center= 2.0D-11, -5.5D-11, 1.1D-11, r^2= 9.9D-01 + MO Center= 6.1D-08, -8.2D-08, -3.2D-08, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.778359 1 Cs s 24 -0.670111 1 Cs s @@ -3046,953 +3050,955 @@ task dft 21 0.393627 1 Cs s 22 0.220390 1 Cs s 19 -0.130108 1 Cs s 18 -0.058729 1 Cs s 28 0.027546 1 Cs s - - Vector 25 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.3D-11, -6.5D-11, 3.4D-12, r^2= 1.4D+00 + + Vector 25 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 5.3D-08, -8.9D-08, -4.1D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.609265 1 Cs px 80 0.333059 1 Cs px - 74 -0.263597 1 Cs px 77 -0.263858 1 Cs px - 85 -0.237597 1 Cs pz 86 0.158267 1 Cs px - 84 0.153687 1 Cs py 68 0.141178 1 Cs px - 82 -0.129884 1 Cs pz 76 0.102795 1 Cs pz - - Vector 26 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.5D-11, -8.6D-11, 4.7D-12, r^2= 1.4D+00 + 84 0.505604 1 Cs py 85 0.427282 1 Cs pz + 81 0.276392 1 Cs py 82 0.233577 1 Cs pz + 75 -0.218748 1 Cs py 78 -0.218965 1 Cs py + 76 -0.184862 1 Cs pz 79 -0.185045 1 Cs pz + 87 0.131339 1 Cs py 69 0.117158 1 Cs py + + Vector 26 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 4.4D-08, -8.9D-08, -4.2D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.651349 1 Cs py 81 0.356065 1 Cs py - 75 -0.281804 1 Cs py 78 -0.282084 1 Cs py - 87 0.169199 1 Cs py 83 -0.164378 1 Cs px - 69 0.150930 1 Cs py 80 -0.089858 1 Cs px - 74 0.071118 1 Cs px 77 0.071188 1 Cs px - - Vector 27 Occ=1.000000D+00 E=-6.795698D-01 - MO Center= 3.0D-11, -6.6D-11, 6.1D-12, r^2= 1.4D+00 + 85 0.518126 1 Cs pz 84 -0.412023 1 Cs py + 82 0.283237 1 Cs pz 76 -0.224165 1 Cs pz + 79 -0.224388 1 Cs pz 81 -0.225235 1 Cs py + 75 0.178260 1 Cs py 78 0.178437 1 Cs py + 88 0.134592 1 Cs pz 70 0.120060 1 Cs pz + + Vector 27 Occ=1.000000D+00 E=-6.795700D-01 + MO Center= 6.2D-08, -7.3D-08, -3.6D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.628350 1 Cs pz 82 0.343492 1 Cs pz - 76 -0.271854 1 Cs pz 79 -0.272123 1 Cs pz - 83 0.230330 1 Cs px 88 0.163225 1 Cs pz - 70 0.145601 1 Cs pz 80 0.125911 1 Cs px - 74 -0.099651 1 Cs px 77 -0.099750 1 Cs px - - Vector 28 Occ=0.000000D+00 E= 1.631996D-03 - MO Center= 1.0D-08, -2.1D-08, 2.9D-09, r^2= 1.1D+02 + 83 0.652033 1 Cs px 80 0.356438 1 Cs px + 74 -0.282100 1 Cs px 77 -0.282379 1 Cs px + 86 0.169376 1 Cs px 84 -0.160865 1 Cs py + 68 0.151088 1 Cs px 81 -0.087938 1 Cs py + 75 0.069598 1 Cs py 78 0.069667 1 Cs py + + Vector 28 Occ=0.000000D+00 E= 1.632086D-03 + MO Center= 2.2D-05, -2.4D-05, -1.5D-05, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.256553 1 Cs s 30 -0.512962 1 Cs s - 29 0.344519 1 Cs s 26 -0.107353 1 Cs s - 28 -0.050474 1 Cs s 25 -0.046861 1 Cs s + 31 1.256549 1 Cs s 30 -0.512957 1 Cs s + 29 0.344519 1 Cs s 26 -0.107354 1 Cs s + 28 -0.050473 1 Cs s 25 -0.046861 1 Cs s 24 0.043385 1 Cs s 23 0.043025 1 Cs s - - Vector 29 Occ=0.000000D+00 E= 9.720280D-03 - MO Center= 3.5D-09, -7.3D-09, 7.2D-10, r^2= 1.2D+02 + + Vector 29 Occ=0.000000D+00 E= 9.720233D-03 + MO Center= 8.3D-06, -8.9D-06, -5.7D-06, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.759748 1 Cs s 31 -1.923286 1 Cs s - 29 -0.864901 1 Cs s 28 0.454146 1 Cs s + 30 2.759745 1 Cs s 31 -1.923288 1 Cs s + 29 -0.864898 1 Cs s 28 0.454146 1 Cs s 27 -0.176886 1 Cs s 25 -0.104604 1 Cs s 26 -0.088690 1 Cs s 24 0.083353 1 Cs s 23 0.056958 1 Cs s 21 -0.040052 1 Cs s - - Vector 30 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= -1.7D-08, 1.7D-08, -4.2D-09, r^2= 6.6D+01 + + Vector 30 Occ=0.000000D+00 E= 1.365970D-02 + MO Center= 1.4D-06, -1.8D-06, -3.4D-07, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -0.929377 1 Cs py 95 0.908372 1 Cs px - 93 0.380043 1 Cs py 92 -0.371454 1 Cs px - 97 0.225556 1 Cs pz 90 -0.155728 1 Cs py - 89 0.152209 1 Cs px 94 -0.092235 1 Cs pz - 87 0.062616 1 Cs py 86 -0.061201 1 Cs px - - Vector 31 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= 4.5D-09, 1.6D-09, -3.8D-09, r^2= 6.6D+01 + 97 0.975926 1 Cs pz 96 -0.849139 1 Cs py + 94 -0.399077 1 Cs pz 93 0.347232 1 Cs py + 95 -0.257466 1 Cs px 91 0.163528 1 Cs pz + 90 -0.142284 1 Cs py 92 0.105282 1 Cs px + 88 -0.065752 1 Cs pz 87 0.057210 1 Cs py + + Vector 31 Occ=0.000000D+00 E= 1.365972D-02 + MO Center= -3.0D-05, 1.0D-05, 7.1D-07, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.829837 1 Cs px 97 -0.823042 1 Cs pz - 96 0.611334 1 Cs py 92 -0.339339 1 Cs px - 94 0.336560 1 Cs pz 93 -0.249988 1 Cs py - 89 0.139049 1 Cs px 91 -0.137910 1 Cs pz - 90 0.102436 1 Cs py 86 -0.055910 1 Cs px - - Vector 32 Occ=0.000000D+00 E= 1.365964D-02 - MO Center= 3.1D-09, 2.7D-09, 5.5D-09, r^2= 6.6D+01 + 95 1.240436 1 Cs px 92 -0.507241 1 Cs px + 96 -0.444454 1 Cs py 89 0.207850 1 Cs px + 93 0.181747 1 Cs py 86 -0.083573 1 Cs px + 90 -0.074474 1 Cs py 97 -0.059464 1 Cs pz + 87 0.029945 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 1.365974D-02 + MO Center= 7.8D-06, 1.5D-05, 1.5D-05, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.005725 1 Cs pz 96 0.708722 1 Cs py - 95 0.475380 1 Cs px 94 -0.411263 1 Cs pz - 93 -0.289812 1 Cs py 92 -0.194393 1 Cs px - 91 0.168521 1 Cs pz 90 0.118755 1 Cs py - 89 0.079656 1 Cs px 88 -0.067760 1 Cs pz - - Vector 33 Occ=0.000000D+00 E= 3.515610D-02 - MO Center= 5.0D-09, -1.2D-08, 9.1D-10, r^2= 7.4D+01 + 96 0.906190 1 Cs py 97 0.885319 1 Cs pz + 93 -0.370561 1 Cs py 95 0.367133 1 Cs px + 94 -0.362026 1 Cs pz 90 0.151843 1 Cs py + 92 -0.150128 1 Cs px 91 0.148346 1 Cs pz + 89 0.061517 1 Cs px 87 -0.061054 1 Cs py + + Vector 33 Occ=0.000000D+00 E= 3.515596D-02 + MO Center= 1.2D-05, -1.3D-05, -8.0D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -4.113865 1 Cs s 29 4.017727 1 Cs s - 31 1.497193 1 Cs s 28 -1.215703 1 Cs s - 27 0.404537 1 Cs s 26 -0.387099 1 Cs s + 30 -4.113867 1 Cs s 29 4.017725 1 Cs s + 31 1.497194 1 Cs s 28 -1.215701 1 Cs s + 27 0.404536 1 Cs s 26 -0.387099 1 Cs s 23 0.112935 1 Cs s 24 0.068465 1 Cs s 21 -0.050024 1 Cs s 25 -0.048043 1 Cs s - - Vector 34 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= -3.3D-09, -6.1D-09, 2.2D-09, r^2= 4.0D+01 + + Vector 34 Occ=0.000000D+00 E= 5.025582D-02 + MO Center= -8.4D-06, -4.7D-06, -3.1D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 2.060371 1 Cs px 95 -1.166213 1 Cs px - 89 -0.612036 1 Cs px 94 -0.464416 1 Cs pz - 93 -0.395124 1 Cs py 97 0.262869 1 Cs pz - 96 0.223649 1 Cs py 83 -0.170986 1 Cs px - 86 0.170466 1 Cs px 91 0.137956 1 Cs pz - - Vector 35 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= 4.4D-09, 2.9D-09, -4.1D-09, r^2= 4.0D+01 + 92 2.089479 1 Cs px 95 -1.182689 1 Cs px + 89 -0.620682 1 Cs px 93 -0.425860 1 Cs py + 94 -0.263915 1 Cs pz 96 0.241046 1 Cs py + 83 -0.173401 1 Cs px 86 0.172874 1 Cs px + 97 0.149381 1 Cs pz 90 0.126502 1 Cs py + + Vector 35 Occ=0.000000D+00 E= 5.025582D-02 + MO Center= 1.0D-05, 1.9D-06, 3.0D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.972481 1 Cs py 96 -1.116465 1 Cs py - 94 -0.830508 1 Cs pz 90 -0.585928 1 Cs py - 97 0.470085 1 Cs pz 91 0.246704 1 Cs pz - 92 0.191069 1 Cs px 84 -0.163692 1 Cs py - 87 0.163195 1 Cs py 95 -0.108149 1 Cs px - - Vector 36 Occ=0.000000D+00 E= 5.025574D-02 - MO Center= 3.7D-09, -6.6D-09, 2.0D-09, r^2= 4.0D+01 + 93 1.621551 1 Cs py 94 1.319232 1 Cs pz + 96 -0.917832 1 Cs py 97 -0.746713 1 Cs pz + 92 0.497119 1 Cs px 90 -0.481683 1 Cs py + 91 -0.391879 1 Cs pz 95 -0.281380 1 Cs px + 89 -0.147670 1 Cs px 84 -0.134569 1 Cs py + + Vector 36 Occ=0.000000D+00 E= 5.025583D-02 + MO Center= 7.2D-06, -6.9D-06, -6.1D-06, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.926527 1 Cs pz 97 -1.090455 1 Cs pz - 93 0.755068 1 Cs py 92 0.579049 1 Cs px - 91 -0.572278 1 Cs pz 96 -0.427384 1 Cs py - 95 -0.327754 1 Cs px 90 -0.224294 1 Cs py - 89 -0.172007 1 Cs px 85 -0.159878 1 Cs pz - - Vector 37 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -1.3D-09, 5.1D-09, 3.5D-10, r^2= 1.9D+01 + 94 1.675382 1 Cs pz 93 -1.343929 1 Cs py + 97 -0.948302 1 Cs pz 96 0.760692 1 Cs py + 91 -0.497674 1 Cs pz 90 0.399216 1 Cs py + 85 -0.139036 1 Cs pz 88 0.138614 1 Cs pz + 84 0.111530 1 Cs py 87 -0.111191 1 Cs py + + Vector 37 Occ=0.000000D+00 E= 7.312432D-02 + MO Center= -6.6D-07, -1.7D-06, 1.6D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.833686 1 Cs d -2 169 0.456437 1 Cs d -1 - 171 -0.442333 1 Cs d 1 172 0.135797 1 Cs d 2 - 158 0.128765 1 Cs d -2 163 -0.121445 1 Cs d -2 - 170 -0.103809 1 Cs d 0 159 0.070498 1 Cs d -1 - 161 -0.068320 1 Cs d 1 164 -0.066491 1 Cs d -1 - - Vector 38 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -6.2D-09, 3.7D-09, -1.7D-09, r^2= 1.9D+01 + 171 0.829951 1 Cs d 1 169 -0.502958 1 Cs d -1 + 168 0.288590 1 Cs d -2 170 -0.233873 1 Cs d 0 + 172 -0.220172 1 Cs d 2 161 0.128189 1 Cs d 1 + 166 -0.120901 1 Cs d 1 159 -0.077684 1 Cs d -1 + 164 0.073267 1 Cs d -1 158 0.044574 1 Cs d -2 + + Vector 38 Occ=0.000000D+00 E= 7.312434D-02 + MO Center= -8.0D-06, 7.7D-06, 6.0D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 0.772504 1 Cs d 2 170 -0.494981 1 Cs d 0 - 169 0.374114 1 Cs d -1 171 0.306019 1 Cs d 1 - 168 -0.229925 1 Cs d -2 162 0.119316 1 Cs d 2 - 167 -0.112533 1 Cs d 2 160 -0.076451 1 Cs d 0 - 165 0.072105 1 Cs d 0 159 0.057783 1 Cs d -1 - - Vector 39 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -2.5D-09, 5.5D-09, -3.7D-09, r^2= 1.9D+01 + 170 0.883628 1 Cs d 0 168 0.441783 1 Cs d -2 + 169 0.288480 1 Cs d -1 171 0.259871 1 Cs d 1 + 160 0.136479 1 Cs d 0 165 -0.128720 1 Cs d 0 + 158 0.068235 1 Cs d -2 163 -0.064356 1 Cs d -2 + 159 0.044557 1 Cs d -1 164 -0.042024 1 Cs d -1 + + Vector 39 Occ=0.000000D+00 E= 7.312435D-02 + MO Center= -7.3D-06, 1.3D-05, 6.4D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.728545 1 Cs d 1 172 -0.548532 1 Cs d 2 - 170 -0.394233 1 Cs d 0 168 0.313158 1 Cs d -2 - 169 0.207583 1 Cs d -1 161 0.112526 1 Cs d 1 - 166 -0.106129 1 Cs d 1 162 -0.084723 1 Cs d 2 - 167 0.079906 1 Cs d 2 160 -0.060891 1 Cs d 0 - - Vector 40 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -2.0D-09, 7.1D-09, 3.1D-10, r^2= 1.9D+01 + 172 0.652826 1 Cs d 2 169 -0.590656 1 Cs d -1 + 168 0.486641 1 Cs d -2 171 -0.332529 1 Cs d 1 + 162 0.100832 1 Cs d 2 167 -0.095100 1 Cs d 2 + 159 -0.091229 1 Cs d -1 164 0.086043 1 Cs d -1 + 170 0.076099 1 Cs d 0 158 0.075163 1 Cs d -2 + + Vector 40 Occ=0.000000D+00 E= 7.312435D-02 + MO Center= 2.1D-07, 1.8D-06, -2.3D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.521977 1 Cs d 1 170 0.506955 1 Cs d 0 - 168 0.483730 1 Cs d -2 172 0.454604 1 Cs d 2 - 169 -0.397642 1 Cs d -1 161 0.080621 1 Cs d 1 - 160 0.078301 1 Cs d 0 166 -0.076038 1 Cs d 1 - 158 0.074714 1 Cs d -2 165 -0.073850 1 Cs d 0 - - Vector 41 Occ=0.000000D+00 E= 7.312443D-02 - MO Center= -5.5D-10, 4.2D-09, 2.8D-09, r^2= 1.9D+01 + 169 0.636354 1 Cs d -1 168 0.624575 1 Cs d -2 + 170 -0.532554 1 Cs d 0 172 0.209993 1 Cs d 2 + 159 0.098287 1 Cs d -1 158 0.096468 1 Cs d -2 + 164 -0.092699 1 Cs d -1 163 -0.090983 1 Cs d -2 + 160 -0.082255 1 Cs d 0 165 0.077578 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 7.312437D-02 + MO Center= -1.0D-05, 8.0D-06, 5.7D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.760747 1 Cs d -1 170 0.678260 1 Cs d 0 - 168 -0.219734 1 Cs d -2 171 0.188943 1 Cs d 1 - 159 0.117500 1 Cs d -1 164 -0.110820 1 Cs d -1 - 160 0.104759 1 Cs d 0 165 -0.098804 1 Cs d 0 - 172 -0.074075 1 Cs d 2 158 -0.033939 1 Cs d -2 - - Vector 42 Occ=0.000000D+00 E= 1.144618D-01 - MO Center= 2.9D-09, -6.0D-09, 4.6D-10, r^2= 3.6D+01 + 172 0.779725 1 Cs d 2 171 0.505790 1 Cs d 1 + 168 -0.472093 1 Cs d -2 169 0.195535 1 Cs d -1 + 162 0.120431 1 Cs d 2 167 -0.113585 1 Cs d 2 + 161 0.078121 1 Cs d 1 166 -0.073680 1 Cs d 1 + 158 -0.072917 1 Cs d -2 163 0.068771 1 Cs d -2 + + Vector 42 Occ=0.000000D+00 E= 1.144616D-01 + MO Center= 6.0D-06, -6.6D-06, -4.1D-06, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -5.521048 1 Cs s 28 5.283725 1 Cs s - 30 3.060300 1 Cs s 27 -1.951434 1 Cs s - 31 -0.886050 1 Cs s 25 -0.442534 1 Cs s - 24 0.295255 1 Cs s 26 0.238053 1 Cs s + 29 -5.521050 1 Cs s 28 5.283725 1 Cs s + 30 3.060302 1 Cs s 27 -1.951433 1 Cs s + 31 -0.886051 1 Cs s 25 -0.442533 1 Cs s + 24 0.295255 1 Cs s 26 0.238052 1 Cs s 21 -0.110010 1 Cs s 23 0.084432 1 Cs s - - Vector 43 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 1.5D-09, -6.3D-09, -9.6D-11, r^2= 2.3D+01 + + Vector 43 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 4.3D-07, -5.2D-06, -4.2D-06, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.563686 1 Cs px 92 -2.076193 1 Cs px - 91 1.166977 1 Cs pz 94 -0.945073 1 Cs pz - 86 -0.901551 1 Cs px 95 0.718721 1 Cs px - 90 0.446026 1 Cs py 88 -0.410382 1 Cs pz - 93 -0.361213 1 Cs py 97 0.327158 1 Cs pz - - Vector 44 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 2.2D-09, -1.2D-09, -2.2D-11, r^2= 2.3D+01 + 89 2.745901 1 Cs px 92 -2.223760 1 Cs px + 86 -0.965629 1 Cs px 90 -0.767936 1 Cs py + 95 0.769805 1 Cs px 93 0.621910 1 Cs py + 87 0.270054 1 Cs py 96 -0.215288 1 Cs py + 80 -0.203965 1 Cs px 77 0.120952 1 Cs px + + Vector 44 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 6.1D-06, -3.3D-06, -9.5D-07, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.812254 1 Cs py 93 -2.277495 1 Cs py - 87 -0.988963 1 Cs py 96 0.788406 1 Cs py - 89 -0.338250 1 Cs px 91 -0.331772 1 Cs pz - 92 0.273931 1 Cs px 94 0.268685 1 Cs pz - 81 -0.208894 1 Cs py 78 0.123875 1 Cs py - - Vector 45 Occ=0.000000D+00 E= 1.548136D-01 - MO Center= 2.4D-09, -6.0D-09, 1.3D-09, r^2= 2.3D+01 + 90 2.148425 1 Cs py 91 1.763236 1 Cs pz + 93 -1.739896 1 Cs py 94 -1.427952 1 Cs pz + 87 -0.755519 1 Cs py 89 0.639158 1 Cs px + 88 -0.620064 1 Cs pz 96 0.602304 1 Cs py + 92 -0.517620 1 Cs px 97 0.494318 1 Cs pz + + Vector 45 Occ=0.000000D+00 E= 1.548134D-01 + MO Center= 5.7D-06, -6.7D-06, -4.0D-06, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.580959 1 Cs pz 94 -2.090181 1 Cs pz - 89 -1.202647 1 Cs px 92 0.973960 1 Cs px - 88 -0.907625 1 Cs pz 97 0.723563 1 Cs pz - 86 0.422926 1 Cs px 95 -0.337158 1 Cs px - 82 -0.191713 1 Cs pz 90 0.159835 1 Cs py - + 91 2.240691 1 Cs pz 94 -1.814617 1 Cs pz + 90 -1.711081 1 Cs py 93 1.385714 1 Cs py + 88 -0.787966 1 Cs pz 97 0.628171 1 Cs pz + 87 0.601722 1 Cs py 96 -0.479696 1 Cs py + 89 -0.429841 1 Cs px 92 0.348106 1 Cs px + Vector 46 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -2.4D-09, 5.4D-09, -2.6D-09, r^2= 9.9D+00 + MO Center= -3.6D-07, -1.4D-06, 1.2D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.752385 1 Cs d -2 167 0.692547 1 Cs d 2 - 168 -0.578021 1 Cs d -2 172 -0.532051 1 Cs d 2 - 164 0.501255 1 Cs d -1 169 -0.385090 1 Cs d -1 - 166 0.175199 1 Cs d 1 171 -0.134597 1 Cs d 1 - 158 0.115722 1 Cs d -2 153 0.106679 1 Cs d -2 - + 166 0.941161 1 Cs d 1 171 -0.723050 1 Cs d 1 + 164 -0.510744 1 Cs d -1 169 0.392380 1 Cs d -1 + 163 0.287868 1 Cs d -2 165 -0.231346 1 Cs d 0 + 168 -0.221155 1 Cs d -2 167 -0.211998 1 Cs d 2 + 170 0.177732 1 Cs d 0 172 0.162868 1 Cs d 2 + Vector 47 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -3.4D-09, 3.2D-09, -8.5D-10, r^2= 9.9D+00 + MO Center= -5.5D-06, 5.1D-06, 3.8D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.925670 1 Cs d 0 170 -0.711148 1 Cs d 0 - 166 -0.441752 1 Cs d 1 164 -0.372572 1 Cs d -1 - 163 0.370334 1 Cs d -2 171 0.339377 1 Cs d 1 - 169 0.286229 1 Cs d -1 168 -0.284510 1 Cs d -2 - 160 0.142374 1 Cs d 0 155 0.131248 1 Cs d 0 - + 167 0.873261 1 Cs d 2 172 -0.670884 1 Cs d 2 + 164 -0.480278 1 Cs d -1 163 0.383521 1 Cs d -2 + 169 0.368975 1 Cs d -1 165 -0.342353 1 Cs d 0 + 168 -0.294641 1 Cs d -2 166 -0.265390 1 Cs d 1 + 170 0.263013 1 Cs d 0 171 0.203887 1 Cs d 1 + Vector 48 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= 1.4D-09, 4.2D-09, -6.8D-10, r^2= 9.9D+00 + MO Center= -6.0D-06, 6.6D-06, 3.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.692930 1 Cs d -2 164 -0.694882 1 Cs d -1 - 168 -0.532345 1 Cs d -2 169 0.533845 1 Cs d -1 - 165 -0.424758 1 Cs d 0 167 -0.330321 1 Cs d 2 - 170 0.326321 1 Cs d 0 166 0.274647 1 Cs d 1 - 172 0.253770 1 Cs d 2 171 -0.210998 1 Cs d 1 - + 165 0.931835 1 Cs d 0 170 -0.715885 1 Cs d 0 + 163 0.672808 1 Cs d -2 168 -0.516887 1 Cs d -2 + 160 0.143323 1 Cs d 0 155 0.132122 1 Cs d 0 + 158 0.103483 1 Cs d -2 153 0.095396 1 Cs d -2 + 167 0.075284 1 Cs d 2 150 -0.064437 1 Cs d 0 + Vector 49 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -2.3D-09, -2.0D-10, 2.9D-10, r^2= 9.9D+00 + MO Center= -6.3D-06, 5.5D-06, 4.5D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.993508 1 Cs d 1 171 -0.763265 1 Cs d 1 - 165 0.538058 1 Cs d 0 170 -0.413364 1 Cs d 0 - 167 -0.197191 1 Cs d 2 161 0.152808 1 Cs d 1 - 172 0.151493 1 Cs d 2 156 0.140867 1 Cs d 1 - 163 -0.085301 1 Cs d -2 160 0.082757 1 Cs d 0 - + 167 0.714794 1 Cs d 2 166 0.605273 1 Cs d 1 + 172 -0.549143 1 Cs d 2 164 0.502601 1 Cs d -1 + 171 -0.465003 1 Cs d 1 163 -0.393214 1 Cs d -2 + 169 -0.386124 1 Cs d -1 168 0.302088 1 Cs d -2 + 165 0.208482 1 Cs d 0 170 -0.160167 1 Cs d 0 + Vector 50 Occ=0.000000D+00 E= 1.717573D-01 - MO Center= -1.2D-09, 4.5D-09, 2.4D-09, r^2= 9.9D+00 + MO Center= 1.2D-06, 3.0D-06, -8.4D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.836869 1 Cs d 2 164 -0.670670 1 Cs d -1 - 172 -0.642926 1 Cs d 2 169 0.515244 1 Cs d -1 - 163 -0.370563 1 Cs d -2 168 0.284686 1 Cs d -2 - 166 0.199117 1 Cs d 1 171 -0.152972 1 Cs d 1 - 162 0.128716 1 Cs d 2 157 0.118657 1 Cs d 2 - - Vector 51 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.8D-10, 5.3D-10, 2.3D-11, r^2= 7.9D+00 + 164 0.764037 1 Cs d -1 163 0.700523 1 Cs d -2 + 169 -0.586974 1 Cs d -1 168 -0.538179 1 Cs d -2 + 165 -0.495447 1 Cs d 0 170 0.380628 1 Cs d 0 + 159 0.117514 1 Cs d -1 154 0.108331 1 Cs d -1 + 158 0.107745 1 Cs d -2 153 0.099325 1 Cs d -2 + + Vector 51 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -3.1D-07, -2.9D-08, 4.8D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.799936 1 Cs f 3 194 0.499188 1 Cs f -3 - 195 0.474571 1 Cs f -2 197 0.157598 1 Cs f 0 - 196 0.154452 1 Cs f -1 199 -0.149104 1 Cs f 2 - 198 0.141924 1 Cs f 1 193 -0.140945 1 Cs f 3 - 187 -0.087955 1 Cs f -3 188 -0.083617 1 Cs f -2 - - Vector 52 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -1.9D-10, 5.4D-10, -4.8D-11, r^2= 7.9D+00 + 197 0.749373 1 Cs f 0 199 -0.564181 1 Cs f 2 + 195 -0.503564 1 Cs f -2 200 -0.209111 1 Cs f 3 + 196 0.149812 1 Cs f -1 190 -0.132036 1 Cs f 0 + 192 0.099406 1 Cs f 2 188 0.088726 1 Cs f -2 + 194 0.074812 1 Cs f -3 183 0.067066 1 Cs f 0 + + Vector 52 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -1.9D-07, 3.0D-07, 3.6D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.774536 1 Cs f 2 195 0.577582 1 Cs f -2 - 197 0.386280 1 Cs f 0 194 -0.246170 1 Cs f -3 - 198 -0.172594 1 Cs f 1 196 -0.170241 1 Cs f -1 - 192 -0.136470 1 Cs f 2 188 -0.101767 1 Cs f -2 - 185 0.069318 1 Cs f 2 190 -0.068061 1 Cs f 0 - - Vector 53 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -5.8D-11, 2.2D-10, 1.1D-10, r^2= 7.9D+00 + 194 0.664633 1 Cs f -3 198 0.665284 1 Cs f 1 + 199 0.310032 1 Cs f 2 200 0.293923 1 Cs f 3 + 197 0.282738 1 Cs f 0 196 -0.239021 1 Cs f -1 + 187 -0.117105 1 Cs f -3 191 -0.117220 1 Cs f 1 + 180 0.059482 1 Cs f -3 184 0.059540 1 Cs f 1 + + Vector 53 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -5.4D-07, 6.2D-07, 3.3D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.762558 1 Cs f -1 197 0.663639 1 Cs f 0 - 199 -0.284802 1 Cs f 2 200 -0.277973 1 Cs f 3 - 189 -0.134359 1 Cs f -1 190 -0.116930 1 Cs f 0 - 194 -0.115064 1 Cs f -3 198 -0.091494 1 Cs f 1 - 182 0.068246 1 Cs f -1 183 0.059393 1 Cs f 0 - - Vector 54 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -1.5D-10, 1.3D-10, -6.2D-11, r^2= 7.9D+00 + 195 0.749512 1 Cs f -2 196 0.497830 1 Cs f -1 + 197 0.479001 1 Cs f 0 194 -0.294216 1 Cs f -3 + 198 0.252880 1 Cs f 1 188 -0.132061 1 Cs f -2 + 200 0.125493 1 Cs f 3 189 -0.087715 1 Cs f -1 + 190 -0.084398 1 Cs f 0 181 0.067078 1 Cs f -2 + + Vector 54 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -2.6D-07, 4.0D-07, 2.5D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 198 0.872370 1 Cs f 1 197 0.373737 1 Cs f 0 - 196 -0.360028 1 Cs f -1 194 -0.354956 1 Cs f -3 - 199 -0.217025 1 Cs f 2 191 -0.153708 1 Cs f 1 - 184 0.078073 1 Cs f 1 190 -0.065851 1 Cs f 0 - 189 0.063435 1 Cs f -1 187 0.062542 1 Cs f -3 - - Vector 55 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.5D-10, 4.1D-10, -2.2D-11, r^2= 7.9D+00 + 196 0.811047 1 Cs f -1 200 0.356320 1 Cs f 3 + 199 0.352697 1 Cs f 2 195 -0.348516 1 Cs f -2 + 198 -0.303130 1 Cs f 1 194 0.280518 1 Cs f -3 + 189 -0.142903 1 Cs f -1 182 0.072585 1 Cs f -1 + 197 -0.064598 1 Cs f 0 193 -0.062782 1 Cs f 3 + + Vector 55 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -5.4D-07, 4.6D-07, 2.0D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.646944 1 Cs f 2 195 -0.542625 1 Cs f -2 - 196 0.485445 1 Cs f -1 198 0.407834 1 Cs f 1 - 200 0.295429 1 Cs f 3 192 -0.113988 1 Cs f 2 - 188 0.095608 1 Cs f -2 189 -0.085533 1 Cs f -1 - 191 -0.071858 1 Cs f 1 185 0.057899 1 Cs f 2 - - Vector 56 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.4D-11, 2.0D-10, -2.8D-10, r^2= 7.9D+00 + 194 0.582953 1 Cs f -3 198 -0.528105 1 Cs f 1 + 199 -0.491120 1 Cs f 2 195 0.453894 1 Cs f -2 + 200 0.345035 1 Cs f 3 196 -0.142554 1 Cs f -1 + 187 -0.102714 1 Cs f -3 191 0.093050 1 Cs f 1 + 192 0.086533 1 Cs f 2 188 -0.079974 1 Cs f -2 + + Vector 56 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -1.8D-07, 3.9D-07, 9.6D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 -0.615458 1 Cs f 0 195 0.580880 1 Cs f -2 - 196 0.416801 1 Cs f -1 198 0.415785 1 Cs f 1 - 200 -0.376097 1 Cs f 3 190 0.108441 1 Cs f 0 - 188 -0.102348 1 Cs f -2 189 -0.073438 1 Cs f -1 - 191 -0.073259 1 Cs f 1 193 0.066267 1 Cs f 3 - - Vector 57 Occ=0.000000D+00 E= 3.071341D-01 - MO Center= -2.0D-10, 4.2D-10, 8.8D-11, r^2= 7.9D+00 + 199 0.591106 1 Cs f 2 197 0.573058 1 Cs f 0 + 198 -0.552415 1 Cs f 1 196 -0.416520 1 Cs f -1 + 194 -0.175777 1 Cs f -3 200 0.134237 1 Cs f 3 + 192 -0.104150 1 Cs f 2 190 -0.100970 1 Cs f 0 + 191 0.097333 1 Cs f 1 189 0.073389 1 Cs f -1 + + Vector 57 Occ=0.000000D+00 E= 3.071339D-01 + MO Center= -2.9D-07, 5.5D-07, -1.6D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.869551 1 Cs f -3 200 -0.506144 1 Cs f 3 - 197 0.263599 1 Cs f 0 198 0.216412 1 Cs f 1 - 199 0.188218 1 Cs f 2 196 -0.178995 1 Cs f -1 - 187 -0.153211 1 Cs f -3 195 -0.096368 1 Cs f -2 - 193 0.089180 1 Cs f 3 180 0.077821 1 Cs f -3 - - Vector 58 Occ=0.000000D+00 E= 3.879159D-01 - MO Center= 6.1D-10, -1.3D-09, 1.3D-10, r^2= 1.4D+01 + 200 0.891893 1 Cs f 3 194 -0.471225 1 Cs f -3 + 199 -0.275470 1 Cs f 2 195 -0.247169 1 Cs f -2 + 196 -0.162337 1 Cs f -1 193 -0.157147 1 Cs f 3 + 198 0.150695 1 Cs f 1 187 0.083028 1 Cs f -3 + 186 0.079820 1 Cs f 3 192 0.048537 1 Cs f 2 + + Vector 58 Occ=0.000000D+00 E= 3.879158D-01 + MO Center= 1.4D-06, -1.6D-06, -9.0D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 6.707865 1 Cs s 28 -6.080046 1 Cs s - 26 -3.739902 1 Cs s 29 3.698371 1 Cs s - 30 -1.706981 1 Cs s 25 0.615015 1 Cs s + 27 6.707865 1 Cs s 28 -6.080047 1 Cs s + 26 -3.739901 1 Cs s 29 3.698372 1 Cs s + 30 -1.706982 1 Cs s 25 0.615015 1 Cs s 23 0.568458 1 Cs s 31 0.479476 1 Cs s 22 -0.248267 1 Cs s 24 -0.137175 1 Cs s - - Vector 59 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.1D-10, 1.2D-10, -1.2D-11, r^2= 6.9D+00 + + Vector 59 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -2.3D-07, 1.6D-08, 1.5D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.086997 1 Cs d 0 160 -0.926595 1 Cs d 0 - 167 -0.756262 1 Cs d 2 166 0.697729 1 Cs d 1 - 162 0.644665 1 Cs d 2 161 -0.594769 1 Cs d 1 - 170 -0.461642 1 Cs d 0 163 -0.362984 1 Cs d -2 - 172 0.321180 1 Cs d 2 158 0.309420 1 Cs d -2 - - Vector 60 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.1D-10, 3.5D-10, -6.7D-11, r^2= 6.9D+00 + 166 1.311923 1 Cs d 1 161 -1.118330 1 Cs d 1 + 164 -0.599961 1 Cs d -1 171 -0.557167 1 Cs d 1 + 159 0.511428 1 Cs d -1 163 0.408300 1 Cs d -2 + 158 -0.348049 1 Cs d -2 167 -0.265573 1 Cs d 2 + 169 0.254800 1 Cs d -1 165 -0.233245 1 Cs d 0 + + Vector 60 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -1.3D-07, 2.6D-07, 1.4D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.959355 1 Cs d -1 167 0.926014 1 Cs d 2 - 159 -0.817788 1 Cs d -1 162 -0.789367 1 Cs d 2 - 165 0.663481 1 Cs d 0 160 -0.565575 1 Cs d 0 - 169 -0.407433 1 Cs d -1 172 -0.393273 1 Cs d 2 - 163 0.346671 1 Cs d -2 158 -0.295515 1 Cs d -2 - - Vector 61 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -1.0D-10, 2.6D-10, -1.1D-10, r^2= 6.9D+00 + 164 1.211925 1 Cs d -1 159 -1.033088 1 Cs d -1 + 163 0.803031 1 Cs d -2 158 -0.684532 1 Cs d -2 + 169 -0.514697 1 Cs d -1 167 -0.365609 1 Cs d 2 + 168 -0.341043 1 Cs d -2 162 0.311658 1 Cs d 2 + 166 0.270871 1 Cs d 1 161 -0.230900 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -2.2D-07, -5.3D-08, 6.6D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.863773 1 Cs d 1 163 0.782555 1 Cs d -2 - 161 -0.736311 1 Cs d 1 158 -0.667078 1 Cs d -2 - 165 -0.659460 1 Cs d 0 160 0.562147 1 Cs d 0 - 167 -0.544598 1 Cs d 2 164 0.531759 1 Cs d -1 - 162 0.464235 1 Cs d 2 159 -0.453291 1 Cs d -1 - - Vector 62 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -4.2D-11, 2.5D-10, 3.5D-11, r^2= 6.9D+00 + 165 1.011896 1 Cs d 0 160 -0.862576 1 Cs d 0 + 163 -0.809844 1 Cs d -2 167 -0.776864 1 Cs d 2 + 158 0.690340 1 Cs d -2 162 0.662226 1 Cs d 2 + 170 -0.429747 1 Cs d 0 168 0.343936 1 Cs d -2 + 172 0.329930 1 Cs d 2 166 0.295561 1 Cs d 1 + + Vector 62 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= 9.3D-07, 2.5D-07, -5.1D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.058365 1 Cs d -1 159 -0.902188 1 Cs d -1 - 166 -0.741073 1 Cs d 1 167 -0.675271 1 Cs d 2 - 161 0.631717 1 Cs d 1 162 0.575625 1 Cs d 2 - 163 -0.480260 1 Cs d -2 169 -0.449482 1 Cs d -1 - 158 0.409391 1 Cs d -2 171 0.314729 1 Cs d 1 - - Vector 63 Occ=0.000000D+00 E= 4.571885D-01 - MO Center= -2.1D-10, 2.6D-10, 4.3D-11, r^2= 6.9D+00 + 163 0.922114 1 Cs d -2 158 -0.786042 1 Cs d -2 + 164 -0.733372 1 Cs d -1 166 -0.633399 1 Cs d 1 + 159 0.625153 1 Cs d -1 165 0.546048 1 Cs d 0 + 161 0.539931 1 Cs d 1 167 -0.534085 1 Cs d 2 + 160 -0.465470 1 Cs d 0 162 0.455273 1 Cs d 2 + + Vector 63 Occ=0.000000D+00 E= 4.571884D-01 + MO Center= -1.4D-07, 4.1D-07, 1.6D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.130379 1 Cs d -2 158 -0.963575 1 Cs d -2 - 166 -0.745743 1 Cs d 1 161 0.635698 1 Cs d 1 - 165 0.547092 1 Cs d 0 168 -0.480066 1 Cs d -2 - 160 -0.466360 1 Cs d 0 167 -0.436722 1 Cs d 2 - 162 0.372277 1 Cs d 2 171 0.316713 1 Cs d 1 - - Vector 64 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= -1.1D-10, 2.4D-10, 1.4D-10, r^2= 9.7D+00 + 167 1.131271 1 Cs d 2 165 0.971678 1 Cs d 0 + 162 -0.964336 1 Cs d 2 160 -0.828292 1 Cs d 0 + 172 -0.480444 1 Cs d 2 170 -0.412666 1 Cs d 0 + 166 0.299457 1 Cs d 1 161 -0.255267 1 Cs d 1 + 163 0.234583 1 Cs d -2 158 -0.199967 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= -2.7D-06, 1.1D-06, 5.5D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 3.448966 1 Cs pz 91 -2.696002 1 Cs pz - 85 -1.944458 1 Cs pz 94 1.351615 1 Cs pz - 87 0.648109 1 Cs py 90 -0.506616 1 Cs py - 97 -0.415294 1 Cs pz 84 -0.365391 1 Cs py - 76 0.287643 1 Cs pz 93 0.253987 1 Cs py - - Vector 65 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= -1.1D-09, 1.5D-09, -3.3D-10, r^2= 9.7D+00 + 86 3.418610 1 Cs px 89 -2.672274 1 Cs px + 83 -1.927344 1 Cs px 92 1.339719 1 Cs px + 87 -0.819414 1 Cs py 90 0.640523 1 Cs py + 84 0.461969 1 Cs py 95 -0.411639 1 Cs px + 93 -0.321120 1 Cs py 74 0.285111 1 Cs px + + Vector 65 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= 1.5D-07, 1.5D-06, 1.2D-06, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.697831 1 Cs py 86 -2.158722 1 Cs px - 90 -2.108852 1 Cs py 89 1.687439 1 Cs px - 84 -1.520983 1 Cs py 83 1.217044 1 Cs px - 93 1.057253 1 Cs py 92 -0.845981 1 Cs px - 88 -0.662280 1 Cs pz 91 0.517693 1 Cs pz - - Vector 66 Occ=0.000000D+00 E= 5.075917D-01 - MO Center= 2.3D-10, 4.7D-10, -4.4D-11, r^2= 9.7D+00 + 87 2.662585 1 Cs py 88 2.182077 1 Cs pz + 90 -2.081301 1 Cs py 91 -1.705696 1 Cs pz + 84 -1.501112 1 Cs py 85 -1.230212 1 Cs pz + 93 1.043440 1 Cs py 94 0.855134 1 Cs pz + 86 0.725375 1 Cs px 89 -0.567014 1 Cs px + + Vector 66 Occ=0.000000D+00 E= 5.075914D-01 + MO Center= -1.4D-07, 2.7D-07, 7.2D-08, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 2.766826 1 Cs px 87 2.163019 1 Cs py - 89 -2.162784 1 Cs px 90 -1.690797 1 Cs py - 83 -1.559882 1 Cs px 84 -1.219467 1 Cs py - 92 1.084291 1 Cs px 93 0.847665 1 Cs py - 95 -0.333157 1 Cs px 96 -0.260452 1 Cs py - - Vector 67 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 9.4D-12, 2.2D-11, -1.3D-11, r^2= 3.5D+00 + 88 2.756243 1 Cs pz 87 -2.148532 1 Cs py + 91 -2.154511 1 Cs pz 90 1.679474 1 Cs py + 85 -1.553915 1 Cs pz 84 1.211300 1 Cs py + 94 1.080144 1 Cs pz 93 -0.841988 1 Cs py + 86 -0.404874 1 Cs px 97 -0.331882 1 Cs pz + + Vector 67 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -1.1D-07, 8.9D-08, 3.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.844102 1 Cs f -1 188 -0.722621 1 Cs f -2 - 196 -0.488618 1 Cs f -1 195 0.418297 1 Cs f -2 - 191 -0.301434 1 Cs f 1 192 0.258092 1 Cs f 2 - 190 -0.208913 1 Cs f 0 198 0.174488 1 Cs f 1 - 199 -0.149399 1 Cs f 2 175 0.137850 1 Cs f -1 - - Vector 68 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -3.2D-11, 4.7D-11, 8.2D-12, r^2= 3.5D+00 + 190 0.764190 1 Cs f 0 188 0.752592 1 Cs f -2 + 197 -0.442360 1 Cs f 0 195 -0.435646 1 Cs f -2 + 193 0.352915 1 Cs f 3 192 -0.300664 1 Cs f 2 + 187 0.272045 1 Cs f -3 200 -0.204289 1 Cs f 3 + 199 0.174042 1 Cs f 2 194 -0.157476 1 Cs f -3 + + Vector 68 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -9.2D-08, 5.5D-08, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 1.076549 1 Cs f -3 194 -0.623172 1 Cs f -3 - 190 -0.435404 1 Cs f 0 193 0.252563 1 Cs f 3 - 197 0.252038 1 Cs f 0 188 -0.185059 1 Cs f -2 - 173 0.175810 1 Cs f -3 200 -0.146199 1 Cs f 3 - 189 -0.119156 1 Cs f -1 195 0.107123 1 Cs f -2 - - Vector 69 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -3.1D-11, -4.2D-12, -1.5D-11, r^2= 3.5D+00 + 191 0.784284 1 Cs f 1 187 0.704625 1 Cs f -3 + 198 -0.453991 1 Cs f 1 194 -0.407880 1 Cs f -3 + 188 -0.353394 1 Cs f -2 192 0.333942 1 Cs f 2 + 193 -0.244237 1 Cs f 3 190 0.221257 1 Cs f 0 + 195 0.204566 1 Cs f -2 199 -0.193306 1 Cs f 2 + + Vector 69 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 2.5D-08, 1.2D-07, 1.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.850579 1 Cs f 3 191 -0.749374 1 Cs f 1 - 200 -0.492367 1 Cs f 3 198 0.433783 1 Cs f 1 - 189 -0.253149 1 Cs f -1 190 0.217546 1 Cs f 0 - 187 -0.154873 1 Cs f -3 192 0.153146 1 Cs f 2 - 196 0.146538 1 Cs f -1 179 0.138907 1 Cs f 3 - - Vector 70 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 7.2D-12, -2.5D-11, -7.1D-12, r^2= 3.5D+00 + 192 0.810167 1 Cs f 2 190 0.604452 1 Cs f 0 + 189 -0.510448 1 Cs f -1 199 -0.468974 1 Cs f 2 + 197 -0.349894 1 Cs f 0 191 -0.305013 1 Cs f 1 + 196 0.295478 1 Cs f -1 187 -0.242059 1 Cs f -3 + 198 0.176560 1 Cs f 1 193 -0.168123 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 5.2D-08, 2.0D-08, -3.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.645812 1 Cs f -2 190 -0.587798 1 Cs f 0 - 191 -0.545078 1 Cs f 1 192 0.534495 1 Cs f 2 - 195 -0.373835 1 Cs f -2 197 0.340253 1 Cs f 0 - 193 -0.336980 1 Cs f 3 198 0.315524 1 Cs f 1 - 199 -0.309398 1 Cs f 2 200 0.195065 1 Cs f 3 - - Vector 71 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= 1.1D-11, 4.7D-11, 1.7D-11, r^2= 3.5D+00 + 189 0.912931 1 Cs f -1 192 0.604071 1 Cs f 2 + 196 -0.528460 1 Cs f -1 188 0.375714 1 Cs f -2 + 199 -0.349673 1 Cs f 2 191 -0.242747 1 Cs f 1 + 195 -0.217486 1 Cs f -2 190 -0.174447 1 Cs f 0 + 193 -0.168068 1 Cs f 3 175 0.149090 1 Cs f -1 + + Vector 71 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= 3.6D-07, -9.3D-08, 2.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.783748 1 Cs f 2 189 -0.530795 1 Cs f -1 - 199 -0.453681 1 Cs f 2 190 0.443942 1 Cs f 0 - 188 -0.422311 1 Cs f -2 193 -0.417241 1 Cs f 3 - 196 0.307256 1 Cs f -1 197 -0.256980 1 Cs f 0 - 195 0.244459 1 Cs f -2 200 0.241525 1 Cs f 3 - - Vector 72 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -2.9D-11, 6.8D-11, 4.6D-12, r^2= 3.5D+00 + 188 0.744931 1 Cs f -2 193 -0.629771 1 Cs f 3 + 189 -0.496767 1 Cs f -1 190 -0.455853 1 Cs f 0 + 195 -0.431212 1 Cs f -2 200 0.364550 1 Cs f 3 + 196 0.287559 1 Cs f -1 197 0.263876 1 Cs f 0 + 187 0.192895 1 Cs f -3 191 0.136954 1 Cs f 1 + + Vector 72 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -1.4D-07, 7.2D-08, 1.1D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.613308 1 Cs f 2 189 0.550599 1 Cs f -1 - 188 0.464066 1 Cs f -2 193 0.459650 1 Cs f 3 - 191 0.450545 1 Cs f 1 190 0.360864 1 Cs f 0 - 199 -0.355020 1 Cs f 2 196 -0.318720 1 Cs f -1 - 195 -0.268629 1 Cs f -2 200 -0.266073 1 Cs f 3 - - Vector 73 Occ=0.000000D+00 E= 7.503171D-01 - MO Center= -2.6D-11, 1.4D-11, -4.2D-12, r^2= 3.5D+00 + 187 0.854976 1 Cs f -3 191 -0.808257 1 Cs f 1 + 194 -0.494912 1 Cs f -3 198 0.467868 1 Cs f 1 + 188 -0.202541 1 Cs f -2 173 0.139625 1 Cs f -3 + 192 -0.137804 1 Cs f 2 177 -0.131996 1 Cs f 1 + 189 -0.118999 1 Cs f -1 195 0.117243 1 Cs f -2 + + Vector 73 Occ=0.000000D+00 E= 7.503169D-01 + MO Center= -9.5D-08, 2.4D-07, 1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.713358 1 Cs f 0 191 -0.554301 1 Cs f 1 - 187 0.480708 1 Cs f -3 197 -0.412935 1 Cs f 0 - 193 -0.396205 1 Cs f 3 198 0.320863 1 Cs f 1 - 192 -0.308136 1 Cs f 2 189 0.293963 1 Cs f -1 - 188 0.276929 1 Cs f -2 194 -0.278263 1 Cs f -3 - + 193 0.906153 1 Cs f 3 200 -0.524537 1 Cs f 3 + 190 -0.475082 1 Cs f 0 192 0.468936 1 Cs f 2 + 189 -0.300275 1 Cs f -1 197 0.275006 1 Cs f 0 + 199 -0.271449 1 Cs f 2 187 0.244582 1 Cs f -3 + 188 0.183829 1 Cs f -2 196 0.173817 1 Cs f -1 + Vector 74 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.7D-11, 5.4D-11, -2.1D-11, r^2= 2.9D+00 + MO Center= -4.0D-08, 3.3D-08, 6.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.673954 1 Cs g 0 210 0.538308 1 Cs g -4 - 215 -0.328691 1 Cs g 1 211 0.322042 1 Cs g -3 - 216 -0.154661 1 Cs g 2 213 -0.091208 1 Cs g -1 - 217 0.080440 1 Cs g 3 - + 212 0.597104 1 Cs g -2 215 -0.540281 1 Cs g 1 + 217 0.388712 1 Cs g 3 214 -0.289546 1 Cs g 0 + 216 0.225683 1 Cs g 2 210 -0.178557 1 Cs g -4 + 211 0.110787 1 Cs g -3 213 -0.092713 1 Cs g -1 + 218 -0.089543 1 Cs g 4 + Vector 75 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -1.6D-11, 8.8D-11, 1.7D-11, r^2= 2.9D+00 + MO Center= -6.3D-08, 7.5D-08, 3.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.759829 1 Cs g -1 216 -0.460935 1 Cs g 2 - 212 -0.397136 1 Cs g -2 210 0.143922 1 Cs g -4 - 214 -0.120928 1 Cs g 0 218 -0.086894 1 Cs g 4 - 215 0.055947 1 Cs g 1 211 0.039173 1 Cs g -3 - + 215 0.628357 1 Cs g 1 210 -0.421778 1 Cs g -4 + 213 0.408050 1 Cs g -1 214 -0.296243 1 Cs g 0 + 212 0.233410 1 Cs g -2 217 0.220099 1 Cs g 3 + 218 -0.205964 1 Cs g 4 211 -0.142080 1 Cs g -3 + 216 -0.050486 1 Cs g 2 + Vector 76 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.7D-11, 7.9D-11, 1.1D-11, r^2= 2.9D+00 + MO Center= -3.8D-08, 1.0D-07, 4.2D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.565294 1 Cs g 1 218 0.499798 1 Cs g 4 - 212 -0.429492 1 Cs g -2 216 0.356118 1 Cs g 2 - 210 0.218111 1 Cs g -4 214 0.188051 1 Cs g 0 - 217 0.171800 1 Cs g 3 211 -0.044531 1 Cs g -3 - + 214 0.762575 1 Cs g 0 213 0.355746 1 Cs g -1 + 210 -0.279984 1 Cs g -4 212 0.281338 1 Cs g -2 + 216 0.239373 1 Cs g 2 211 0.220530 1 Cs g -3 + 217 -0.119049 1 Cs g 3 218 0.094093 1 Cs g 4 + Vector 77 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -5.4D-11, 5.2D-11, -2.3D-11, r^2= 2.9D+00 + MO Center= -5.5D-08, 3.3D-08, 4.2D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.566518 1 Cs g 1 212 0.431596 1 Cs g -2 - 211 0.389723 1 Cs g -3 214 0.376524 1 Cs g 0 - 210 -0.317011 1 Cs g -4 213 0.212690 1 Cs g -1 - 217 -0.162440 1 Cs g 3 218 -0.114373 1 Cs g 4 - 216 -0.094878 1 Cs g 2 - + 213 0.554358 1 Cs g -1 211 -0.499915 1 Cs g -3 + 218 -0.393929 1 Cs g 4 215 -0.372891 1 Cs g 1 + 210 0.289643 1 Cs g -4 216 -0.181578 1 Cs g 2 + 214 0.123218 1 Cs g 0 217 0.088915 1 Cs g 3 + 212 -0.060539 1 Cs g -2 + Vector 78 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.9D-11, 9.6D-11, -1.2D-11, r^2= 2.9D+00 + MO Center= -9.4D-08, 9.0D-08, 5.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.536284 1 Cs g -2 210 0.504163 1 Cs g -4 - 217 0.386902 1 Cs g 3 211 -0.316990 1 Cs g -3 - 213 0.266921 1 Cs g -1 218 -0.213904 1 Cs g 4 - 216 0.200729 1 Cs g 2 215 0.174854 1 Cs g 1 - 214 -0.123486 1 Cs g 0 - + 218 -0.612826 1 Cs g 4 216 0.588882 1 Cs g 2 + 211 0.327576 1 Cs g -3 210 0.320668 1 Cs g -4 + 215 0.182784 1 Cs g 1 212 -0.158580 1 Cs g -2 + 217 0.060873 1 Cs g 3 + Vector 79 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -2.7D-11, 7.6D-11, -2.4D-11, r^2= 2.9D+00 + MO Center= -4.5D-08, 5.9D-08, 6.4D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.616425 1 Cs g -3 214 -0.387073 1 Cs g 0 - 218 0.375271 1 Cs g 4 216 0.346671 1 Cs g 2 - 213 0.253062 1 Cs g -1 215 -0.235608 1 Cs g 1 - 212 0.202039 1 Cs g -2 210 0.154969 1 Cs g -4 - 217 -0.140973 1 Cs g 3 - + 216 0.548342 1 Cs g 2 213 0.388527 1 Cs g -1 + 214 -0.372256 1 Cs g 0 218 0.346466 1 Cs g 4 + 212 -0.324329 1 Cs g -2 217 -0.284565 1 Cs g 3 + 215 -0.212241 1 Cs g 1 210 -0.206104 1 Cs g -4 + 211 -0.105530 1 Cs g -3 + Vector 80 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.5D-11, 6.0D-11, 2.7D-11, r^2= 2.9D+00 + MO Center= -9.1D-08, 9.3D-08, 8.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.615699 1 Cs g 4 211 -0.400828 1 Cs g -3 - 213 0.315723 1 Cs g -1 214 0.307031 1 Cs g 0 - 215 -0.304767 1 Cs g 1 212 0.291651 1 Cs g -2 - 210 -0.274847 1 Cs g -4 216 -0.084442 1 Cs g 2 - 217 0.027609 1 Cs g 3 - + 217 0.609855 1 Cs g 3 211 -0.429589 1 Cs g -3 + 218 0.376855 1 Cs g 4 216 0.367652 1 Cs g 2 + 214 0.227119 1 Cs g 0 210 0.218053 1 Cs g -4 + 215 0.203471 1 Cs g 1 213 -0.131169 1 Cs g -1 + 212 -0.060671 1 Cs g -2 + Vector 81 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 3.8D-13, 7.2D-11, -2.9D-11, r^2= 2.9D+00 + MO Center= -4.4D-08, 5.2D-08, 3.7D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.674733 1 Cs g 2 218 -0.395917 1 Cs g 4 - 213 0.359025 1 Cs g -1 214 0.299598 1 Cs g 0 - 215 -0.225257 1 Cs g 1 212 -0.214638 1 Cs g -2 - 210 -0.203056 1 Cs g -4 217 -0.133183 1 Cs g 3 - 211 -0.092856 1 Cs g -3 - + 210 0.611281 1 Cs g -4 212 0.569268 1 Cs g -2 + 217 -0.348534 1 Cs g 3 218 0.257781 1 Cs g 4 + 215 0.217624 1 Cs g 1 213 0.173518 1 Cs g -1 + 214 -0.163807 1 Cs g 0 216 0.069809 1 Cs g 2 + Vector 82 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.5D-11, 8.1D-11, 2.2D-11, r^2= 2.9D+00 + MO Center= -1.9D-07, 7.9D-08, 8.5D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.862920 1 Cs g 3 210 -0.376230 1 Cs g -4 - 211 0.293622 1 Cs g -3 215 -0.117038 1 Cs g 1 - 212 -0.082576 1 Cs g -2 218 -0.043018 1 Cs g 4 - + 211 0.600695 1 Cs g -3 217 0.442011 1 Cs g 3 + 213 0.433035 1 Cs g -1 218 0.276650 1 Cs g 4 + 216 -0.252626 1 Cs g 2 210 0.237679 1 Cs g -4 + 212 -0.207753 1 Cs g -2 214 -0.098810 1 Cs g 0 + 215 -0.039700 1 Cs g 1 + Vector 83 Occ=0.000000D+00 E= 1.505800D+00 - MO Center= 2.2D-10, -4.5D-10, 5.7D-12, r^2= 4.7D+00 + MO Center= 1.4D-07, -1.7D-07, -7.8D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 7.549225 1 Cs s 25 -6.847310 1 Cs s - 27 -5.644847 1 Cs s 24 3.406680 1 Cs s + 26 7.549226 1 Cs s 25 -6.847310 1 Cs s + 27 -5.644847 1 Cs s 24 3.406679 1 Cs s 28 3.402034 1 Cs s 29 -1.841532 1 Cs s 30 0.843543 1 Cs s 21 -0.719008 1 Cs s 23 -0.603200 1 Cs s 22 0.431704 1 Cs s - - Vector 84 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 6.1D-09, -6.5D-08, 2.3D-08, r^2= 2.0D+00 + + Vector 84 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 3.9D-05, -9.5D-06, -2.2D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.659721 1 Cs f 2 189 0.598254 1 Cs f -1 - 185 -0.575853 1 Cs f 2 191 -0.530008 1 Cs f 1 - 182 -0.522200 1 Cs f -1 184 0.462630 1 Cs f 1 - 187 0.366112 1 Cs f -3 193 -0.365394 1 Cs f 3 - 180 -0.319570 1 Cs f -3 186 0.318943 1 Cs f 3 - - Vector 85 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 3.0D-08, -4.2D-08, -3.6D-08, r^2= 2.0D+00 + 190 0.685523 1 Cs f 0 193 0.615255 1 Cs f 3 + 183 -0.598375 1 Cs f 0 186 -0.537039 1 Cs f 3 + 187 0.405739 1 Cs f -3 188 -0.391672 1 Cs f -2 + 180 -0.354159 1 Cs f -3 181 0.341880 1 Cs f -2 + 191 0.267792 1 Cs f 1 197 -0.266693 1 Cs f 0 + + Vector 85 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 7.0D-05, -4.0D-05, -5.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.586781 1 Cs f 1 193 -0.558703 1 Cs f 3 - 187 0.534300 1 Cs f -3 184 -0.512185 1 Cs f 1 - 186 0.487677 1 Cs f 3 180 -0.466376 1 Cs f -3 - 188 -0.416879 1 Cs f -2 181 0.363883 1 Cs f -2 - 190 0.332661 1 Cs f 0 183 -0.290371 1 Cs f 0 - - Vector 86 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 2.3D-08, -7.6D-08, 1.4D-08, r^2= 2.0D+00 + 188 0.817007 1 Cs f -2 191 0.765178 1 Cs f 1 + 181 -0.713144 1 Cs f -2 184 -0.667903 1 Cs f 1 + 195 -0.317845 1 Cs f -2 198 -0.297681 1 Cs f 1 + 174 -0.227202 1 Cs f -2 189 -0.218629 1 Cs f -1 + 193 0.219598 1 Cs f 3 177 -0.212789 1 Cs f 1 + + Vector 86 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 2.0D-05, -1.6D-04, -4.8D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.741069 1 Cs f -2 187 0.702512 1 Cs f -3 - 181 -0.646860 1 Cs f -2 180 -0.613204 1 Cs f -3 - 193 0.427326 1 Cs f 3 186 -0.373001 1 Cs f 3 - 191 0.339547 1 Cs f 1 184 -0.296381 1 Cs f 1 - 195 -0.288302 1 Cs f -2 194 -0.273302 1 Cs f -3 - - Vector 87 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 7.9D-08, -4.2D-08, 2.0D-08, r^2= 2.0D+00 + 189 0.797536 1 Cs f -1 182 -0.696148 1 Cs f -1 + 192 0.479785 1 Cs f 2 185 -0.418792 1 Cs f 2 + 187 0.412945 1 Cs f -3 188 0.400405 1 Cs f -2 + 180 -0.360448 1 Cs f -3 190 0.360234 1 Cs f 0 + 181 -0.349503 1 Cs f -2 183 -0.314439 1 Cs f 0 + + Vector 87 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.4D-05, -1.5D-04, -4.4D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.764364 1 Cs f 1 184 -0.667194 1 Cs f 1 - 192 0.494182 1 Cs f 2 187 -0.478076 1 Cs f -3 - 185 -0.431358 1 Cs f 2 180 0.417300 1 Cs f -3 - 190 -0.402424 1 Cs f 0 189 0.382820 1 Cs f -1 - 183 0.351265 1 Cs f 0 182 -0.334154 1 Cs f -1 - - Vector 88 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 1.6D-08, -8.6D-08, 3.9D-09, r^2= 2.0D+00 + 192 0.804643 1 Cs f 2 185 -0.702352 1 Cs f 2 + 190 0.528234 1 Cs f 0 189 -0.515791 1 Cs f -1 + 183 -0.461082 1 Cs f 0 182 0.450220 1 Cs f -1 + 187 -0.365729 1 Cs f -3 180 0.319235 1 Cs f -3 + 199 -0.313035 1 Cs f 2 178 -0.223764 1 Cs f 2 + + Vector 88 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.2D-04, -1.3D-04, -1.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.780400 1 Cs f 3 186 -0.681191 1 Cs f 3 - 188 -0.560273 1 Cs f -2 181 0.489048 1 Cs f -2 - 190 0.445359 1 Cs f 0 192 0.428427 1 Cs f 2 - 183 -0.388742 1 Cs f 0 185 -0.373962 1 Cs f 2 - 200 -0.303603 1 Cs f 3 187 0.242090 1 Cs f -3 - - Vector 89 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 6.3D-08, -8.5D-08, 2.9D-09, r^2= 2.0D+00 + 187 0.940152 1 Cs f -3 180 -0.820634 1 Cs f -3 + 189 -0.462743 1 Cs f -1 193 -0.429327 1 Cs f 3 + 182 0.403916 1 Cs f -1 186 0.374748 1 Cs f 3 + 194 -0.365752 1 Cs f -3 173 -0.261448 1 Cs f -3 + 190 -0.212202 1 Cs f 0 183 0.185226 1 Cs f 0 + + Vector 89 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.2D-04, -7.4D-05, -1.0D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.928512 1 Cs f 0 183 -0.810473 1 Cs f 0 - 188 0.563031 1 Cs f -2 181 -0.491455 1 Cs f -2 - 197 -0.361224 1 Cs f 0 187 -0.351364 1 Cs f -3 - 180 0.306696 1 Cs f -3 176 -0.258210 1 Cs f 0 - 195 -0.219039 1 Cs f -2 192 0.176370 1 Cs f 2 - - Vector 90 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 2.5D-08, -7.0D-08, -3.1D-08, r^2= 2.0D+00 + 191 0.778807 1 Cs f 1 184 -0.679800 1 Cs f 1 + 193 -0.630770 1 Cs f 3 186 0.550582 1 Cs f 3 + 188 -0.444299 1 Cs f -2 181 0.387817 1 Cs f -2 + 189 0.369006 1 Cs f -1 182 -0.322095 1 Cs f -1 + 198 -0.302983 1 Cs f 1 200 0.245392 1 Cs f 3 + + Vector 90 Occ=0.000000D+00 E= 1.584722D+00 + MO Center= 1.6D-04, -7.2D-05, -6.9D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.878194 1 Cs f -1 182 -0.766552 1 Cs f -1 - 192 -0.637379 1 Cs f 2 185 0.556352 1 Cs f 2 - 196 -0.341648 1 Cs f -1 193 0.335794 1 Cs f 3 - 186 -0.293105 1 Cs f 3 199 0.247963 1 Cs f 2 - 175 -0.244217 1 Cs f -1 187 -0.214107 1 Cs f -3 - - Vector 91 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -2.5D-08, 9.0D-08, -6.0D-09, r^2= 2.7D+00 + 190 0.641960 1 Cs f 0 192 -0.630932 1 Cs f 2 + 183 -0.560350 1 Cs f 0 185 0.550724 1 Cs f 2 + 193 -0.542412 1 Cs f 3 186 0.473457 1 Cs f 3 + 188 0.417103 1 Cs f -2 181 -0.364078 1 Cs f -2 + 191 -0.294616 1 Cs f 1 184 0.257162 1 Cs f 1 + + Vector 91 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.0D-04, 7.7D-05, 6.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.174200 1 Cs d -2 158 -0.993370 1 Cs d -2 - 155 -0.894308 1 Cs d 0 154 -0.809661 1 Cs d -1 - 160 0.756582 1 Cs d 0 159 0.684971 1 Cs d -1 - 156 0.666948 1 Cs d 1 161 -0.564236 1 Cs d 1 - 163 0.517088 1 Cs d -2 157 -0.443669 1 Cs d 2 - - Vector 92 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -5.4D-08, 7.6D-08, 1.1D-08, r^2= 2.7D+00 + 156 1.671932 1 Cs d 1 161 -1.414449 1 Cs d 1 + 166 0.736276 1 Cs d 1 154 -0.662415 1 Cs d -1 + 151 -0.561117 1 Cs d 1 159 0.560401 1 Cs d -1 + 153 0.406245 1 Cs d -2 158 -0.343682 1 Cs d -2 + 164 -0.291710 1 Cs d -1 171 -0.270205 1 Cs d 1 + + Vector 92 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.1D-04, 1.5D-04, 5.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.665262 1 Cs d 1 161 -1.408806 1 Cs d 1 - 166 0.733339 1 Cs d 1 155 0.713384 1 Cs d 0 - 160 -0.603521 1 Cs d 0 151 -0.558879 1 Cs d 1 - 157 0.369317 1 Cs d 2 165 0.314156 1 Cs d 0 - 162 -0.312441 1 Cs d 2 171 -0.269127 1 Cs d 1 - - Vector 93 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -5.3D-08, 1.1D-07, 1.1D-09, r^2= 2.7D+00 + 153 1.791329 1 Cs d -2 158 -1.515459 1 Cs d -2 + 163 0.788856 1 Cs d -2 148 -0.601188 1 Cs d -2 + 154 0.359412 1 Cs d -1 156 -0.318321 1 Cs d 1 + 159 -0.304061 1 Cs d -1 168 -0.289501 1 Cs d -2 + 161 0.269299 1 Cs d 1 138 -0.217608 1 Cs d -2 + + Vector 93 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -8.6D-05, 1.6D-04, 7.8D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 -1.211988 1 Cs d 0 154 1.132282 1 Cs d -1 - 160 1.025338 1 Cs d 0 159 -0.957907 1 Cs d -1 - 153 -0.565758 1 Cs d -2 165 -0.533728 1 Cs d 0 - 164 0.498628 1 Cs d -1 158 0.478629 1 Cs d -2 - 157 -0.459880 1 Cs d 2 156 0.439543 1 Cs d 1 - - Vector 94 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -6.4D-08, 8.5D-08, 8.1D-09, r^2= 2.7D+00 + 155 1.302956 1 Cs d 0 157 1.291984 1 Cs d 2 + 160 -1.102296 1 Cs d 0 162 -1.093014 1 Cs d 2 + 165 0.573788 1 Cs d 0 167 0.568957 1 Cs d 2 + 150 -0.437285 1 Cs d 0 152 -0.433603 1 Cs d 2 + 156 0.282817 1 Cs d 1 161 -0.239262 1 Cs d 1 + + Vector 94 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.3D-04, 1.1D-04, 9.0D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 1.625514 1 Cs d 2 162 -1.375179 1 Cs d 2 - 155 -0.812909 1 Cs d 0 167 0.715835 1 Cs d 2 - 160 0.687719 1 Cs d 0 152 -0.545539 1 Cs d 2 - 165 -0.357984 1 Cs d 0 154 -0.336326 1 Cs d -1 - 159 0.284531 1 Cs d -1 150 0.272821 1 Cs d 0 - - Vector 95 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -4.6D-08, 1.1D-07, -1.2D-08, r^2= 2.7D+00 + 157 -1.309482 1 Cs d 2 155 1.206878 1 Cs d 0 + 162 1.107818 1 Cs d 2 160 -1.021015 1 Cs d 0 + 167 -0.576662 1 Cs d 2 165 0.531478 1 Cs d 0 + 154 0.485715 1 Cs d -1 152 0.439475 1 Cs d 2 + 159 -0.410914 1 Cs d -1 150 -0.405040 1 Cs d 0 + + Vector 95 Occ=0.000000D+00 E= 1.584966D+00 + MO Center= -1.1D-04, 1.4D-04, 6.5D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.305031 1 Cs d -2 154 1.175637 1 Cs d -1 - 158 -1.104052 1 Cs d -2 159 -0.994585 1 Cs d -1 - 163 0.574702 1 Cs d -2 157 0.537331 1 Cs d 2 - 164 0.517721 1 Cs d -1 162 -0.454580 1 Cs d 2 - 148 -0.437981 1 Cs d -2 149 -0.394556 1 Cs d -1 - + 154 1.632911 1 Cs d -1 159 -1.381438 1 Cs d -1 + 164 0.719093 1 Cs d -1 156 0.662754 1 Cs d 1 + 161 -0.560688 1 Cs d 1 149 -0.548021 1 Cs d -1 + 155 -0.475536 1 Cs d 0 160 0.402302 1 Cs d 0 + 166 0.291860 1 Cs d 1 157 0.272398 1 Cs d 2 + Vector 96 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= 9.6D-11, 1.0D-10, -7.7D-11, r^2= 3.2D+00 + MO Center= -2.2D-07, 1.2D-07, -4.4D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.349079 1 Cs px 84 -2.301422 1 Cs py - 80 2.165934 1 Cs px 81 2.121992 1 Cs py - 85 1.822694 1 Cs pz 82 -1.680589 1 Cs pz - 86 1.588627 1 Cs px 87 1.556397 1 Cs py - 88 -1.232645 1 Cs pz 77 -0.916158 1 Cs px - + 83 -3.350960 1 Cs px 80 3.089703 1 Cs px + 86 2.266175 1 Cs px 84 1.597768 1 Cs py + 81 -1.473198 1 Cs py 77 -1.306898 1 Cs px + 89 -1.234064 1 Cs px 87 -1.080533 1 Cs py + 78 0.623141 1 Cs py 85 -0.595934 1 Cs pz + Vector 97 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -1.3D-10, 2.0D-11, -1.5D-10, r^2= 3.2D+00 + MO Center= 4.0D-08, 1.4D-07, 1.1D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.816093 1 Cs pz 82 2.596538 1 Cs pz - 83 -2.473800 1 Cs px 80 2.280931 1 Cs px - 88 1.904458 1 Cs pz 86 1.672973 1 Cs px - 79 -1.098297 1 Cs pz 91 -1.037088 1 Cs pz - 77 -0.964800 1 Cs px 89 -0.911031 1 Cs px - + 84 -2.846612 1 Cs py 81 2.624677 1 Cs py + 85 -2.263202 1 Cs pz 82 2.086752 1 Cs pz + 87 1.925097 1 Cs py 88 1.530550 1 Cs pz + 78 -1.110199 1 Cs py 90 -1.048327 1 Cs py + 83 -0.954803 1 Cs px 79 -0.882665 1 Cs pz + Vector 98 Occ=0.000000D+00 E= 1.863452D+00 - MO Center= -2.0D-10, 3.8D-10, 2.1D-10, r^2= 3.2D+00 + MO Center= -8.9D-08, -1.1D-07, 1.9D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -2.958636 1 Cs py 81 2.727967 1 Cs py - 87 2.000856 1 Cs py 85 -1.698333 1 Cs pz - 83 1.580844 1 Cs px 82 1.565923 1 Cs pz - 80 -1.457594 1 Cs px 78 -1.153889 1 Cs py - 88 1.148542 1 Cs pz 90 -1.089583 1 Cs py - + 85 -2.942739 1 Cs pz 82 2.713309 1 Cs pz + 88 1.990105 1 Cs pz 84 1.865708 1 Cs py + 81 -1.720249 1 Cs py 83 1.412923 1 Cs px + 80 -1.302765 1 Cs px 87 -1.261735 1 Cs py + 79 -1.147689 1 Cs pz 91 -1.083727 1 Cs pz + Vector 99 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 9.9D-12, -8.4D-12, 7.7D-13, r^2= 1.3D+00 + MO Center= -5.0D-09, -6.7D-09, 3.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.322682 1 Cs f 0 176 -1.120153 1 Cs f 0 - 190 -0.714922 1 Cs f 0 181 0.678127 1 Cs f -2 - 174 -0.574292 1 Cs f -2 184 0.377422 1 Cs f 1 - 188 -0.366534 1 Cs f -2 186 0.338191 1 Cs f 3 - 177 -0.319631 1 Cs f 1 179 -0.286407 1 Cs f 3 - + 183 1.047028 1 Cs f 0 176 -0.886707 1 Cs f 0 + 186 0.888700 1 Cs f 3 179 -0.752622 1 Cs f 3 + 190 -0.565928 1 Cs f 0 181 -0.511820 1 Cs f -2 + 193 -0.480350 1 Cs f 3 174 0.433450 1 Cs f -2 + 180 0.395460 1 Cs f -3 184 0.384754 1 Cs f 1 + Vector 100 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 3.7D-12, -1.3D-11, 8.6D-13, r^2= 1.3D+00 + MO Center= -2.9D-10, -2.3D-09, -1.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.002981 1 Cs f 2 178 -0.849404 1 Cs f 2 - 186 0.757146 1 Cs f 3 179 -0.641212 1 Cs f 3 - 180 -0.568070 1 Cs f -3 184 0.550287 1 Cs f 1 - 192 -0.542121 1 Cs f 2 173 0.481087 1 Cs f -3 - 181 -0.478894 1 Cs f -2 177 -0.466027 1 Cs f 1 - + 182 0.984521 1 Cs f -1 175 -0.833771 1 Cs f -1 + 183 0.787690 1 Cs f 0 176 -0.667078 1 Cs f 0 + 181 0.603857 1 Cs f -2 189 -0.532143 1 Cs f -1 + 174 -0.511394 1 Cs f -2 180 0.498121 1 Cs f -3 + 186 -0.491473 1 Cs f 3 190 -0.425754 1 Cs f 0 + Vector 101 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 4.4D-12, -1.1D-11, -3.2D-12, r^2= 1.3D+00 + MO Center= 9.6D-11, -1.2D-09, -4.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 1.373277 1 Cs f -3 173 -1.163000 1 Cs f -3 - 187 -0.742269 1 Cs f -3 184 0.615507 1 Cs f 1 - 185 0.528039 1 Cs f 2 177 -0.521260 1 Cs f 1 - 178 -0.447185 1 Cs f 2 191 -0.332687 1 Cs f 1 - 192 -0.285410 1 Cs f 2 194 0.246066 1 Cs f -3 - + 185 1.255335 1 Cs f 2 178 -1.063118 1 Cs f 2 + 182 -0.699928 1 Cs f -1 192 -0.678520 1 Cs f 2 + 175 0.592755 1 Cs f -1 183 0.475124 1 Cs f 0 + 176 -0.402373 1 Cs f 0 189 0.378318 1 Cs f -1 + 186 -0.351245 1 Cs f 3 179 0.297463 1 Cs f 3 + Vector 102 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 4.3D-12, -6.5D-12, 6.5D-12, r^2= 1.3D+00 + MO Center= 1.3D-10, -5.0D-10, -3.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 1.038768 1 Cs f -2 174 -0.879712 1 Cs f -2 - 184 0.694619 1 Cs f 1 177 -0.588259 1 Cs f 1 - 183 -0.573486 1 Cs f 0 188 -0.561464 1 Cs f -2 - 186 -0.550763 1 Cs f 3 180 -0.525751 1 Cs f -3 - 176 0.485674 1 Cs f 0 179 0.466430 1 Cs f 3 - + 181 0.982218 1 Cs f -2 174 -0.831820 1 Cs f -2 + 180 0.600463 1 Cs f -3 186 0.578164 1 Cs f 3 + 184 0.539379 1 Cs f 1 188 -0.530898 1 Cs f -2 + 173 -0.508520 1 Cs f -3 179 -0.489635 1 Cs f 3 + 182 -0.471293 1 Cs f -1 177 -0.456789 1 Cs f 1 + Vector 103 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -1.1D-12, -1.3D-11, 5.9D-12, r^2= 1.3D+00 + MO Center= 6.0D-11, -1.5D-09, 1.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.964351 1 Cs f 2 178 -0.816690 1 Cs f 2 - 182 0.798416 1 Cs f -1 175 -0.676162 1 Cs f -1 - 184 -0.583242 1 Cs f 1 183 0.568681 1 Cs f 0 - 186 -0.567696 1 Cs f 3 192 -0.521241 1 Cs f 2 - 177 0.493936 1 Cs f 1 176 -0.481605 1 Cs f 0 - + 186 1.035833 1 Cs f 3 179 -0.877226 1 Cs f 3 + 182 0.671993 1 Cs f -1 184 -0.643352 1 Cs f 1 + 180 -0.577997 1 Cs f -3 175 -0.569097 1 Cs f -1 + 193 -0.559878 1 Cs f 3 177 0.544842 1 Cs f 1 + 185 0.514162 1 Cs f 2 173 0.489494 1 Cs f -3 + Vector 104 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 5.7D-12, -1.1D-11, -2.3D-12, r^2= 1.3D+00 + MO Center= -8.1D-08, 2.9D-08, -1.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.116957 1 Cs f 3 179 -0.945929 1 Cs f 3 - 182 0.739661 1 Cs f -1 181 0.635742 1 Cs f -2 - 175 -0.626404 1 Cs f -1 193 -0.603726 1 Cs f 3 - 174 -0.538397 1 Cs f -2 184 -0.406912 1 Cs f 1 - 183 -0.399531 1 Cs f 0 189 -0.399794 1 Cs f -1 - + 184 -1.139755 1 Cs f 1 180 1.083903 1 Cs f -3 + 177 0.965235 1 Cs f 1 173 -0.917935 1 Cs f -3 + 191 0.616048 1 Cs f 1 187 -0.585860 1 Cs f -3 + 198 -0.204224 1 Cs f 1 194 0.194216 1 Cs f -3 + 181 -0.191968 1 Cs f -2 182 -0.164640 1 Cs f -1 + Vector 105 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 8.2D-12, -1.1D-11, -3.5D-12, r^2= 1.3D+00 + MO Center= 6.9D-10, -1.8D-09, -2.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 1.103528 1 Cs f -1 175 -0.934555 1 Cs f -1 - 184 0.867901 1 Cs f 1 177 -0.735008 1 Cs f 1 - 181 -0.615735 1 Cs f -2 189 -0.596467 1 Cs f -1 - 174 0.521453 1 Cs f -2 191 -0.469108 1 Cs f 1 - 185 -0.443761 1 Cs f 2 178 0.375812 1 Cs f 2 - + 181 0.927032 1 Cs f -2 174 -0.785084 1 Cs f -2 + 183 0.631355 1 Cs f 0 184 -0.604700 1 Cs f 1 + 182 -0.591905 1 Cs f -1 185 -0.594103 1 Cs f 2 + 176 -0.534682 1 Cs f 0 177 0.512108 1 Cs f 1 + 175 0.501272 1 Cs f -1 178 0.503134 1 Cs f 2 + Vector 106 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -5.3D-13, 1.4D-12, -3.4D-13, r^2= 5.0D-01 + MO Center= 2.2D-10, 1.6D-09, -9.0D-10, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.821445 1 Cs g -3 205 -0.387195 1 Cs g 0 - 201 0.258843 1 Cs g -4 204 -0.223070 1 Cs g -1 - 208 0.171460 1 Cs g 3 207 -0.156259 1 Cs g 2 - 211 -0.120806 1 Cs g -3 203 0.107503 1 Cs g -2 - 209 0.078805 1 Cs g 4 206 -0.060932 1 Cs g 1 - + 208 0.479224 1 Cs g 3 207 -0.462764 1 Cs g 2 + 201 0.449211 1 Cs g -4 204 -0.394012 1 Cs g -1 + 206 0.308373 1 Cs g 1 209 -0.293139 1 Cs g 4 + 202 0.158145 1 Cs g -3 203 -0.097854 1 Cs g -2 + 217 -0.070477 1 Cs g 3 216 0.068057 1 Cs g 2 + Vector 107 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.8D-13, 2.0D-12, 1.7D-13, r^2= 5.0D-01 + MO Center= -1.8D-09, 2.9D-09, -2.1D-11, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.502499 1 Cs g -1 209 0.484620 1 Cs g 4 - 203 -0.395586 1 Cs g -2 201 0.327998 1 Cs g -4 - 207 0.292171 1 Cs g 2 202 0.247260 1 Cs g -3 - 208 -0.247452 1 Cs g 3 205 0.227608 1 Cs g 0 - 206 -0.075989 1 Cs g 1 213 -0.073900 1 Cs g -1 - + 209 0.727683 1 Cs g 4 201 0.551654 1 Cs g -4 + 203 0.398890 1 Cs g -2 218 -0.107017 1 Cs g 4 + 206 -0.099761 1 Cs g 1 210 -0.081129 1 Cs g -4 + 205 0.069765 1 Cs g 0 202 0.068809 1 Cs g -3 + 207 -0.064020 1 Cs g 2 212 -0.058663 1 Cs g -2 + Vector 108 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -8.7D-13, 1.3D-12, 2.0D-13, r^2= 5.0D-01 + MO Center= -1.4D-09, -5.1D-10, 3.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 -0.494227 1 Cs g 2 206 0.476136 1 Cs g 1 - 201 0.428144 1 Cs g -4 208 0.332618 1 Cs g 3 - 209 0.294381 1 Cs g 4 203 0.253693 1 Cs g -2 - 205 0.201953 1 Cs g 0 202 -0.185962 1 Cs g -3 - 204 0.159536 1 Cs g -1 216 0.072684 1 Cs g 2 - + 202 0.786879 1 Cs g -3 205 -0.457247 1 Cs g 0 + 208 -0.281912 1 Cs g 3 206 0.237227 1 Cs g 1 + 203 0.167623 1 Cs g -2 204 0.138085 1 Cs g -1 + 211 -0.115723 1 Cs g -3 214 0.067245 1 Cs g 0 + 209 -0.066844 1 Cs g 4 217 0.041460 1 Cs g 3 + Vector 109 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -4.7D-13, 1.5D-12, -1.3D-13, r^2= 5.0D-01 + MO Center= -3.9D-09, 4.3D-09, -1.5D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.745048 1 Cs g 3 207 0.531068 1 Cs g 2 - 201 0.220323 1 Cs g -4 205 0.202628 1 Cs g 0 - 203 -0.192382 1 Cs g -2 209 -0.173392 1 Cs g 4 - 204 -0.148909 1 Cs g -1 217 -0.109571 1 Cs g 3 - 216 -0.078102 1 Cs g 2 210 -0.032402 1 Cs g -4 - + 204 0.727593 1 Cs g -1 201 0.534611 1 Cs g -4 + 209 -0.400921 1 Cs g 4 207 0.156999 1 Cs g 2 + 213 -0.107004 1 Cs g -1 202 -0.083568 1 Cs g -3 + 210 -0.078623 1 Cs g -4 208 0.069322 1 Cs g 3 + 206 -0.061078 1 Cs g 1 218 0.058962 1 Cs g 4 + Vector 110 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -1.0D-12, 2.2D-12, 5.3D-13, r^2= 5.0D-01 + MO Center= 2.5D-10, 6.1D-09, 2.3D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.724729 1 Cs g -4 209 -0.516425 1 Cs g 4 - 208 -0.421344 1 Cs g 3 204 -0.144035 1 Cs g -1 - 210 -0.106583 1 Cs g -4 202 -0.100043 1 Cs g -3 - 207 0.085496 1 Cs g 2 203 0.080472 1 Cs g -2 - 218 0.075948 1 Cs g 4 217 0.061965 1 Cs g 3 - + 205 0.876391 1 Cs g 0 202 0.386902 1 Cs g -3 + 206 0.192480 1 Cs g 1 208 -0.181393 1 Cs g 3 + 214 -0.128887 1 Cs g 0 204 0.102735 1 Cs g -1 + 203 -0.096116 1 Cs g -2 207 -0.077506 1 Cs g 2 + 211 -0.056900 1 Cs g -3 201 -0.056519 1 Cs g -4 + Vector 111 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -4.3D-13, 8.8D-13, 4.5D-13, r^2= 5.0D-01 + MO Center= -2.1D-09, 2.5D-09, 1.0D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 205 0.650156 1 Cs g 0 202 0.459698 1 Cs g -3 - 206 0.453741 1 Cs g 1 201 -0.276755 1 Cs g -4 - 209 -0.258978 1 Cs g 4 208 -0.156479 1 Cs g 3 - 214 -0.095616 1 Cs g 0 204 -0.091258 1 Cs g -1 - 211 -0.067606 1 Cs g -3 215 -0.066730 1 Cs g 1 - + 203 0.674693 1 Cs g -2 207 -0.465155 1 Cs g 2 + 201 -0.335884 1 Cs g -4 204 0.284601 1 Cs g -1 + 206 0.273310 1 Cs g 1 202 -0.240859 1 Cs g -3 + 209 -0.104341 1 Cs g 4 212 -0.099224 1 Cs g -2 + 208 0.078638 1 Cs g 3 216 0.068408 1 Cs g 2 + Vector 112 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -2.8D-13, 1.3D-12, 5.5D-15, r^2= 5.0D-01 + MO Center= -1.4D-09, 2.1D-09, 1.4D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.694734 1 Cs g -2 207 0.564550 1 Cs g 2 - 209 0.370463 1 Cs g 4 204 -0.161072 1 Cs g -1 - 208 -0.159380 1 Cs g 3 206 0.157849 1 Cs g 1 - 212 -0.102171 1 Cs g -2 216 -0.083026 1 Cs g 2 - 218 -0.054482 1 Cs g 4 202 -0.030416 1 Cs g -3 - + 207 0.691428 1 Cs g 2 203 0.443182 1 Cs g -2 + 206 0.382923 1 Cs g 1 204 -0.333957 1 Cs g -1 + 209 -0.215574 1 Cs g 4 205 0.118676 1 Cs g 0 + 201 0.117092 1 Cs g -4 216 -0.101685 1 Cs g 2 + 202 -0.094254 1 Cs g -3 212 -0.065177 1 Cs g -2 + Vector 113 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -8.1D-13, 1.4D-12, -4.4D-14, r^2= 5.0D-01 + MO Center= -2.4D-09, 3.3D-09, 2.1D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.671312 1 Cs g -1 205 -0.423378 1 Cs g 0 - 206 0.395872 1 Cs g 1 209 -0.394183 1 Cs g 4 - 207 0.195842 1 Cs g 2 203 0.119943 1 Cs g -2 - 213 -0.098727 1 Cs g -1 201 -0.091732 1 Cs g -4 - 202 0.083377 1 Cs g -3 208 0.081465 1 Cs g 3 - + 208 0.810224 1 Cs g 3 201 -0.306534 1 Cs g -4 + 202 0.275253 1 Cs g -3 207 0.268721 1 Cs g 2 + 204 0.248438 1 Cs g -1 209 0.234665 1 Cs g 4 + 217 -0.119156 1 Cs g 3 210 0.045081 1 Cs g -4 + 211 -0.040480 1 Cs g -3 216 -0.039520 1 Cs g 2 + Vector 114 Occ=0.000000D+00 E= 5.488493D+00 - MO Center= -7.9D-13, 9.6D-13, 6.1D-13, r^2= 5.0D-01 + MO Center= -2.6D-09, 1.9D-09, 1.6D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.626895 1 Cs g 1 203 -0.493498 1 Cs g -2 - 204 -0.401468 1 Cs g -1 205 -0.357195 1 Cs g 0 - 209 0.180468 1 Cs g 4 208 -0.162263 1 Cs g 3 - 202 -0.127673 1 Cs g -3 207 0.127279 1 Cs g 2 - 215 -0.092195 1 Cs g 1 212 0.072577 1 Cs g -2 - + 206 0.770081 1 Cs g 1 203 -0.397890 1 Cs g -2 + 209 0.351588 1 Cs g 4 202 -0.261698 1 Cs g -3 + 204 0.219332 1 Cs g -1 205 -0.132959 1 Cs g 0 + 215 -0.113252 1 Cs g 1 208 -0.079397 1 Cs g 3 + 212 0.058516 1 Cs g -2 218 -0.051706 1 Cs g 4 + Vector 115 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -9.9D-12, 3.3D-11, -1.2D-12, r^2= 9.2D-01 + MO Center= -7.0D-09, 4.8D-09, 1.6D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.198898 1 Cs d 2 150 1.763417 1 Cs d 0 - 147 -1.438414 1 Cs d 2 157 -1.408668 1 Cs d 2 - 145 -1.153543 1 Cs d 0 155 -1.129688 1 Cs d 0 - 162 0.601944 1 Cs d 2 160 0.482732 1 Cs d 0 - 149 -0.376555 1 Cs d -1 148 0.331652 1 Cs d -2 - + 148 2.693368 1 Cs d -2 143 -1.761874 1 Cs d -2 + 153 -1.725439 1 Cs d -2 158 0.737304 1 Cs d -2 + 149 0.585675 1 Cs d -1 150 -0.560632 1 Cs d 0 + 152 0.529929 1 Cs d 2 144 -0.383121 1 Cs d -1 + 154 -0.375198 1 Cs d -1 145 0.366739 1 Cs d 0 + Vector 116 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -6.1D-12, 2.6D-11, 2.3D-12, r^2= 9.2D-01 + MO Center= -5.0D-09, 3.3D-09, 3.5D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.426232 1 Cs d -1 144 -1.587126 1 Cs d -1 - 154 -1.554304 1 Cs d -1 150 1.092557 1 Cs d 0 - 148 -0.966004 1 Cs d -2 145 -0.714699 1 Cs d 0 - 155 -0.699919 1 Cs d 0 159 0.664176 1 Cs d -1 - 143 0.631914 1 Cs d -2 153 0.618846 1 Cs d -2 - + 151 2.615061 1 Cs d 1 146 -1.710649 1 Cs d 1 + 156 -1.675273 1 Cs d 1 149 -1.116008 1 Cs d -1 + 144 0.730040 1 Cs d -1 154 0.714943 1 Cs d -1 + 161 0.715868 1 Cs d 1 148 0.333169 1 Cs d -2 + 166 -0.325237 1 Cs d 1 159 -0.305505 1 Cs d -1 + Vector 117 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -1.5D-11, 2.4D-11, -8.6D-12, r^2= 9.2D-01 + MO Center= -6.8D-09, -1.3D-08, 6.3D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.026603 1 Cs d 1 148 1.516286 1 Cs d -2 - 146 -1.325707 1 Cs d 1 156 -1.298292 1 Cs d 1 - 149 1.144195 1 Cs d -1 143 -0.991882 1 Cs d -2 - 153 -0.971371 1 Cs d -2 144 -0.748478 1 Cs d -1 - 154 -0.733000 1 Cs d -1 161 0.554778 1 Cs d 1 - + 152 1.907380 1 Cs d 2 149 1.552873 1 Cs d -1 + 147 -1.247718 1 Cs d 2 157 -1.221915 1 Cs d 2 + 150 1.178410 1 Cs d 0 144 -1.015816 1 Cs d -1 + 154 -0.994809 1 Cs d -1 145 -0.770860 1 Cs d 0 + 151 0.760902 1 Cs d 1 155 -0.754919 1 Cs d 0 + Vector 118 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -8.4D-12, 1.8D-11, -2.6D-12, r^2= 9.2D-01 + MO Center= -4.1D-09, 1.0D-08, 3.6D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 1.863690 1 Cs d 1 150 1.351629 1 Cs d 0 - 146 -1.219138 1 Cs d 1 156 -1.193926 1 Cs d 1 - 148 -1.017666 1 Cs d -2 152 -1.006501 1 Cs d 2 - 149 -0.925809 1 Cs d -1 145 -0.884171 1 Cs d 0 - 155 -0.865887 1 Cs d 0 143 0.665709 1 Cs d -2 - + 149 2.018563 1 Cs d -1 152 -1.801218 1 Cs d 2 + 144 -1.320448 1 Cs d -1 154 -1.293141 1 Cs d -1 + 147 1.178271 1 Cs d 2 157 1.153905 1 Cs d 2 + 151 0.866875 1 Cs d 1 146 -0.567069 1 Cs d 1 + 156 -0.555342 1 Cs d 1 159 0.552577 1 Cs d -1 + Vector 119 Occ=0.000000D+00 E= 5.557027D+00 - MO Center= -1.8D-11, 2.5D-11, 5.3D-13, r^2= 9.2D-01 + MO Center= -7.8D-09, 5.7D-09, 1.7D-09, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 1.956560 1 Cs d -2 152 -1.423922 1 Cs d 2 - 150 1.344613 1 Cs d 0 143 -1.279888 1 Cs d -2 - 153 -1.253421 1 Cs d -2 147 0.931462 1 Cs d 2 - 157 0.912200 1 Cs d 2 145 -0.879582 1 Cs d 0 - 155 -0.861393 1 Cs d 0 151 -0.728721 1 Cs d 1 - + 150 2.524037 1 Cs d 0 145 -1.651105 1 Cs d 0 + 155 -1.616961 1 Cs d 0 152 -1.021128 1 Cs d 2 + 148 0.798525 1 Cs d -2 160 0.690950 1 Cs d 0 + 147 0.667974 1 Cs d 2 157 0.654160 1 Cs d 2 + 143 -0.522357 1 Cs d -2 153 -0.511555 1 Cs d -2 + Vector 120 Occ=0.000000D+00 E= 6.275631D+00 - MO Center= 3.5D-11, -6.6D-11, -6.5D-12, r^2= 1.3D+00 + MO Center= 1.3D-08, -1.8D-08, -5.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.031537 1 Cs s 23 -9.793997 1 Cs s @@ -4000,89 +4006,89 @@ task dft 22 4.234989 1 Cs s 27 -2.714977 1 Cs s 28 1.555867 1 Cs s 29 -0.848196 1 Cs s 21 -0.793562 1 Cs s 20 0.729296 1 Cs s - + Vector 121 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -3.7D-13, 7.6D-13, 2.2D-14, r^2= 9.5D-01 + MO Center= -2.8D-09, 4.0D-08, -1.4D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 4.055880 1 Cs px 74 -3.446004 1 Cs px - 79 -2.754637 1 Cs pz 80 -2.733924 1 Cs px - 78 2.383858 1 Cs py 76 2.340427 1 Cs pz - 75 -2.025401 1 Cs py 82 1.856802 1 Cs pz - 81 -1.606873 1 Cs py 83 1.576776 1 Cs px - + 79 -3.583551 1 Cs pz 78 3.523102 1 Cs py + 76 3.044699 1 Cs pz 75 -2.993339 1 Cs py + 82 2.415544 1 Cs pz 81 -2.374797 1 Cs py + 77 -2.113501 1 Cs px 74 1.795697 1 Cs px + 80 1.424635 1 Cs px 85 -1.393152 1 Cs pz + Vector 122 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -5.1D-11, 7.2D-11, -1.3D-11, r^2= 9.5D-01 + MO Center= 3.4D-09, 1.4D-08, 1.0D-08, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.383782 1 Cs py 75 -3.724600 1 Cs py - 77 -3.134906 1 Cs px 81 -2.954950 1 Cs py - 74 2.663516 1 Cs px 80 2.113128 1 Cs px - 84 1.704252 1 Cs py 72 1.258192 1 Cs py - 83 -1.218735 1 Cs px 87 -0.929662 1 Cs py - + 78 4.151629 1 Cs py 75 -3.527355 1 Cs py + 79 3.207746 1 Cs pz 81 -2.798464 1 Cs py + 76 -2.725403 1 Cs pz 82 -2.162227 1 Cs pz + 84 1.613999 1 Cs py 77 1.481659 1 Cs px + 74 -1.258864 1 Cs px 85 1.247053 1 Cs pz + Vector 123 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= 7.7D-12, 1.0D-11, 2.0D-11, r^2= 9.5D-01 + MO Center= -1.6D-08, 8.1D-10, 8.2D-09, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 4.632187 1 Cs pz 76 -3.935653 1 Cs pz - 82 -3.122391 1 Cs pz 78 2.195598 1 Cs py - 75 -1.865449 1 Cs py 77 1.855578 1 Cs px - 85 1.800822 1 Cs pz 74 -1.576557 1 Cs px - 81 -1.479974 1 Cs py 73 1.329487 1 Cs pz - + 77 4.801955 1 Cs px 74 -4.079893 1 Cs px + 80 -3.236826 1 Cs px 79 -2.567001 1 Cs pz + 76 2.181005 1 Cs pz 83 1.866822 1 Cs px + 82 1.730324 1 Cs pz 71 1.378212 1 Cs px + 86 -1.018343 1 Cs px 85 -0.997955 1 Cs pz + Vector 124 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -9.7D-13, 2.0D-12, -8.9D-14, r^2= 3.4D-01 + MO Center= 1.7D-09, -5.2D-09, -3.9D-10, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.727106 1 Cs d 0 140 -2.317806 1 Cs d 0 - 144 2.104030 1 Cs d -1 139 -1.788245 1 Cs d -1 - 150 -1.700483 1 Cs d 0 146 1.322264 1 Cs d 1 - 149 -1.311965 1 Cs d -1 141 -1.123811 1 Cs d 1 - 151 -0.824496 1 Cs d 1 155 0.706188 1 Cs d 0 - + 143 3.526193 1 Cs d -2 138 -2.996961 1 Cs d -2 + 148 -2.198752 1 Cs d -2 153 0.913112 1 Cs d -2 + 133 0.876035 1 Cs d -2 144 0.862109 1 Cs d -1 + 146 -0.841941 1 Cs d 1 139 -0.732719 1 Cs d -1 + 141 0.715578 1 Cs d 1 145 -0.633550 1 Cs d 0 + Vector 125 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.0D-12, 1.3D-12, -2.8D-13, r^2= 3.4D-01 + MO Center= -5.0D-11, 1.0D-10, -3.8D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.048920 1 Cs d 1 141 -2.591320 1 Cs d 1 - 145 -1.908222 1 Cs d 0 151 -1.901149 1 Cs d 1 - 140 1.621825 1 Cs d 0 150 1.189869 1 Cs d 0 - 147 1.107495 1 Cs d 2 142 -0.941276 1 Cs d 2 - 156 0.789522 1 Cs d 1 136 0.757463 1 Cs d 1 - + 146 3.048457 1 Cs d 1 141 -2.590927 1 Cs d 1 + 151 -1.900861 1 Cs d 1 144 -1.747135 1 Cs d -1 + 139 1.484915 1 Cs d -1 143 1.200680 1 Cs d -2 + 149 1.089423 1 Cs d -1 138 -1.020475 1 Cs d -2 + 156 0.789402 1 Cs d 1 136 0.757348 1 Cs d 1 + Vector 126 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -5.1D-13, 1.9D-12, -3.7D-13, r^2= 3.4D-01 + MO Center= -1.1D-10, 3.0D-10, -2.1D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 3.104268 1 Cs d -1 139 -2.638361 1 Cs d -1 - 149 -1.935661 1 Cs d -1 145 -1.718173 1 Cs d 0 - 140 1.460299 1 Cs d 0 146 -1.218095 1 Cs d 1 - 150 1.071364 1 Cs d 0 141 1.035276 1 Cs d 1 - 154 0.803854 1 Cs d -1 134 0.771213 1 Cs d -1 - + 145 2.304264 1 Cs d 0 147 2.278601 1 Cs d 2 + 140 -1.958427 1 Cs d 0 142 -1.936615 1 Cs d 2 + 144 1.472594 1 Cs d -1 150 -1.436820 1 Cs d 0 + 152 -1.420818 1 Cs d 2 146 1.262731 1 Cs d 1 + 139 -1.251579 1 Cs d -1 141 -1.073213 1 Cs d 1 + Vector 127 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -9.1D-13, 2.2D-12, -1.9D-13, r^2= 3.4D-01 + MO Center= -1.8D-10, 7.0D-11, 9.7D-11, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.793985 1 Cs d 2 143 -2.444560 1 Cs d -2 - 142 -2.374647 1 Cs d 2 138 2.077666 1 Cs d -2 - 152 -1.742185 1 Cs d 2 148 1.524302 1 Cs d -2 - 157 0.723506 1 Cs d 2 137 0.694128 1 Cs d 2 - 153 -0.633022 1 Cs d -2 133 -0.607318 1 Cs d -2 - + 145 2.932157 1 Cs d 0 140 -2.492082 1 Cs d 0 + 150 -1.828342 1 Cs d 0 147 -1.655914 1 Cs d 2 + 142 1.407385 1 Cs d 2 146 -1.256940 1 Cs d 1 + 141 1.068291 1 Cs d 1 144 -1.039383 1 Cs d -1 + 152 1.032543 1 Cs d 2 139 0.883386 1 Cs d -1 + Vector 128 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.0D-12, 2.0D-12, 6.7D-14, r^2= 3.4D-01 + MO Center= -2.4D-09, 4.5D-10, -3.4D-09, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 2.753647 1 Cs d -2 138 -2.340364 1 Cs d -2 - 147 2.227050 1 Cs d 2 142 -1.892801 1 Cs d 2 - 148 -1.717032 1 Cs d -2 152 -1.388673 1 Cs d 2 - 146 -1.277280 1 Cs d 1 141 1.085579 1 Cs d 1 - 151 0.796446 1 Cs d 1 153 0.713060 1 Cs d -2 - + 144 2.697483 1 Cs d -1 147 -2.412792 1 Cs d 2 + 139 -2.292629 1 Cs d -1 142 2.050666 1 Cs d 2 + 149 -1.682012 1 Cs d -1 152 1.504493 1 Cs d 2 + 146 1.069878 1 Cs d 1 141 -0.909305 1 Cs d 1 + 154 0.698517 1 Cs d -1 134 0.670153 1 Cs d -1 + Vector 129 Occ=0.000000D+00 E= 2.409038D+01 - MO Center= 4.6D-11, -7.0D-11, -2.0D-11, r^2= 3.9D-01 + MO Center= 8.9D-09, -8.6D-09, -8.5D-12, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216039 1 Cs s 23 -14.489799 1 Cs s @@ -4090,119 +4096,119 @@ task dft 25 -4.253142 1 Cs s 20 3.393804 1 Cs s 26 2.223983 1 Cs s 27 -1.281995 1 Cs s 19 -0.739553 1 Cs s 28 0.741913 1 Cs s - + Vector 130 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -2.4D-13, -1.3D-12, 6.9D-12, r^2= 3.1D-01 + MO Center= -4.4D-09, 6.0D-09, -6.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.738083 1 Cs pz 76 -7.400236 1 Cs pz - 79 4.371670 1 Cs pz 70 -4.217442 1 Cs pz - 82 -1.948497 1 Cs pz 72 -1.536136 1 Cs py - 75 1.469068 1 Cs py 85 0.994278 1 Cs pz - 67 0.895653 1 Cs pz 78 -0.867848 1 Cs py - + 73 -5.153776 1 Cs pz 76 4.928761 1 Cs pz + 72 4.826678 1 Cs py 75 -4.615943 1 Cs py + 71 -3.526878 1 Cs px 74 3.372893 1 Cs px + 79 -2.911652 1 Cs pz 70 2.808933 1 Cs pz + 78 2.726856 1 Cs py 69 -2.630656 1 Cs py + Vector 131 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -5.0D-11, 2.2D-12, -1.2D-12, r^2= 3.1D-01 + MO Center= 8.6D-10, 4.2D-09, 3.2D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 7.883543 1 Cs px 74 -7.539345 1 Cs px - 77 4.453848 1 Cs px 68 -4.296721 1 Cs px - 80 -1.985125 1 Cs px 83 1.012968 1 Cs px - 65 0.912490 1 Cs px 86 -0.547500 1 Cs px - 62 -0.471513 1 Cs px 59 0.368430 1 Cs px - + 72 6.145573 1 Cs py 75 -5.877255 1 Cs py + 73 4.712159 1 Cs pz 76 -4.506425 1 Cs pz + 78 3.471973 1 Cs py 69 -3.349486 1 Cs py + 79 2.662158 1 Cs pz 70 -2.568241 1 Cs pz + 81 -1.547493 1 Cs py 71 1.524659 1 Cs px + Vector 132 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= 2.7D-12, 7.1D-11, 1.4D-11, r^2= 3.1D-01 + MO Center= -5.8D-09, -7.6D-10, 3.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 7.734561 1 Cs py 75 -7.396868 1 Cs py - 78 4.369680 1 Cs py 69 -4.215523 1 Cs py - 81 -1.947610 1 Cs py 73 1.544752 1 Cs pz - 76 -1.477308 1 Cs pz 84 0.993825 1 Cs py - 66 0.895246 1 Cs py 79 0.872716 1 Cs pz - + 71 6.894464 1 Cs px 74 -6.593450 1 Cs px + 77 3.895063 1 Cs px 68 -3.757650 1 Cs px + 73 -3.678484 1 Cs pz 76 3.517880 1 Cs pz + 79 -2.078178 1 Cs pz 70 2.004863 1 Cs pz + 80 -1.736069 1 Cs px 72 1.110050 1 Cs py + Vector 133 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -1.2D-13, 2.1D-13, -5.0D-14, r^2= 1.3D-01 + MO Center= -6.2D-12, 1.8D-11, -3.5D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.883512 1 Cs d -2 133 2.829862 1 Cs d -2 - 139 -1.909270 1 Cs d -1 134 1.873747 1 Cs d -1 - 141 -1.865111 1 Cs d 1 143 1.844187 1 Cs d -2 - 136 1.830410 1 Cs d 1 142 -1.388663 1 Cs d 2 - 137 1.362826 1 Cs d 2 128 -1.229259 1 Cs d -2 - + 138 -2.447882 1 Cs d -2 133 2.402337 1 Cs d -2 + 141 -2.358310 1 Cs d 1 136 2.314432 1 Cs d 1 + 139 2.049489 1 Cs d -1 134 -2.011357 1 Cs d -1 + 142 1.559455 1 Cs d 2 143 1.565574 1 Cs d -2 + 137 -1.530440 1 Cs d 2 146 1.508288 1 Cs d 1 + Vector 134 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -9.7D-14, 1.7D-13, 2.4D-14, r^2= 1.3D-01 + MO Center= -7.7D-13, 7.5D-11, -3.6D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.474978 1 Cs d 2 137 3.410324 1 Cs d 2 - 147 2.222467 1 Cs d 2 139 1.703539 1 Cs d -1 - 134 -1.671844 1 Cs d -1 132 -1.481405 1 Cs d 2 - 140 1.156218 1 Cs d 0 135 -1.134706 1 Cs d 0 - 144 -1.089520 1 Cs d -1 141 -1.060028 1 Cs d 1 - + 138 -2.982807 1 Cs d -2 133 2.927310 1 Cs d -2 + 141 2.264809 1 Cs d 1 136 -2.222671 1 Cs d 1 + 143 1.907693 1 Cs d -2 140 1.891951 1 Cs d 0 + 135 -1.856750 1 Cs d 0 146 -1.448488 1 Cs d 1 + 128 -1.271589 1 Cs d -2 145 -1.210021 1 Cs d 0 + Vector 135 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -6.5D-14, 1.5D-13, -4.9D-14, r^2= 1.3D-01 + MO Center= -4.7D-10, 1.8D-09, 1.4D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -3.276716 1 Cs d 1 136 3.215750 1 Cs d 1 - 146 2.095666 1 Cs d 1 142 1.951081 1 Cs d 2 - 137 -1.914780 1 Cs d 2 139 1.898912 1 Cs d -1 - 134 -1.863582 1 Cs d -1 131 -1.396884 1 Cs d 1 - 147 -1.247839 1 Cs d 2 144 -1.214474 1 Cs d -1 - + 140 -3.383194 1 Cs d 0 135 3.320247 1 Cs d 0 + 145 2.163765 1 Cs d 0 142 -1.885258 1 Cs d 2 + 137 1.850181 1 Cs d 2 138 -1.714594 1 Cs d -2 + 133 1.682693 1 Cs d -2 130 -1.442276 1 Cs d 0 + 147 1.205741 1 Cs d 2 143 1.096591 1 Cs d -2 + Vector 136 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -4.9D-14, 1.6D-13, 1.8D-14, r^2= 1.3D-01 + MO Center= 4.1D-11, 2.3D-11, -2.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -2.761669 1 Cs d -2 133 2.710287 1 Cs d -2 - 140 2.631097 1 Cs d 0 135 -2.582144 1 Cs d 0 - 143 1.766261 1 Cs d -2 145 -1.682752 1 Cs d 0 - 139 1.340678 1 Cs d -1 134 -1.315733 1 Cs d -1 - 141 1.279944 1 Cs d 1 136 -1.256130 1 Cs d 1 - + 142 -3.486894 1 Cs d 2 137 3.422018 1 Cs d 2 + 147 2.230088 1 Cs d 2 140 1.681493 1 Cs d 0 + 135 -1.650208 1 Cs d 0 132 -1.486485 1 Cs d 2 + 141 -1.316867 1 Cs d 1 136 1.292366 1 Cs d 1 + 139 1.212439 1 Cs d -1 134 -1.189881 1 Cs d -1 + Vector 137 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -9.8D-14, 1.9D-13, -2.7D-14, r^2= 1.3D-01 + MO Center= -1.1D-11, 1.2D-11, 1.1D-11, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -3.013758 1 Cs d 0 135 2.957685 1 Cs d 0 - 139 2.497932 1 Cs d -1 134 -2.451457 1 Cs d -1 - 145 1.927488 1 Cs d 0 144 -1.597585 1 Cs d -1 - 130 -1.284784 1 Cs d 0 138 -1.216729 1 Cs d -2 - 133 1.194091 1 Cs d -2 141 1.101311 1 Cs d 1 - + 139 -3.434139 1 Cs d -1 134 3.370245 1 Cs d -1 + 141 -2.388022 1 Cs d 1 136 2.343591 1 Cs d 1 + 144 2.196348 1 Cs d -1 146 1.527290 1 Cs d 1 + 129 -1.463995 1 Cs d -1 149 -1.041198 1 Cs d -1 + 131 -1.018029 1 Cs d 1 151 -0.724025 1 Cs d 1 + Vector 138 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= -1.1D-12, -1.7D-12, -2.0D-13, r^2= 1.1D-01 + MO Center= 4.9D-10, -1.8D-09, -1.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.380127 1 Cs py 72 -7.241404 1 Cs py - 66 -5.633330 1 Cs py 68 5.204001 1 Cs px - 71 -4.496862 1 Cs px 75 4.372455 1 Cs py - 65 -3.498259 1 Cs px 74 2.715265 1 Cs px - 78 -2.076657 1 Cs py 63 1.710501 1 Cs py - + 70 6.699378 1 Cs pz 73 -5.789042 1 Cs pz + 69 -5.664561 1 Cs py 72 4.894840 1 Cs py + 68 4.610843 1 Cs px 67 -4.503489 1 Cs pz + 71 -3.984305 1 Cs px 66 3.807859 1 Cs py + 76 3.495500 1 Cs pz 65 -3.099524 1 Cs px + Vector 139 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 1.5D-12, -7.1D-13, -1.5D-12, r^2= 1.1D-01 + MO Center= -9.2D-12, 1.4D-11, 1.1D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 -6.846356 1 Cs pz 68 6.412940 1 Cs px - 73 5.916048 1 Cs pz 71 -5.541526 1 Cs px - 67 4.602291 1 Cs pz 65 -4.310938 1 Cs px - 76 -3.572188 1 Cs pz 74 3.346047 1 Cs px - 69 -3.198500 1 Cs py 72 2.763876 1 Cs py - + 69 8.012911 1 Cs py 72 -6.924088 1 Cs py + 70 5.558491 1 Cs pz 66 -5.386479 1 Cs py + 73 -4.803183 1 Cs pz 75 4.180855 1 Cs py + 67 -3.736556 1 Cs pz 76 2.900225 1 Cs pz + 78 -1.985659 1 Cs py 68 1.767832 1 Cs px + Vector 140 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 5.1D-13, -3.8D-13, 6.6D-13, r^2= 1.1D-01 + MO Center= 4.9D-10, 1.4D-10, -3.0D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 7.101799 1 Cs pz 73 -6.136781 1 Cs pz - 68 5.479176 1 Cs px 67 -4.774006 1 Cs pz - 71 -4.734646 1 Cs px 69 -4.215670 1 Cs py - 76 3.705469 1 Cs pz 65 -3.683239 1 Cs px - 72 3.642829 1 Cs py 74 2.858841 1 Cs px - + 68 8.593235 1 Cs px 71 -7.425555 1 Cs px + 65 -5.776587 1 Cs px 70 -4.738176 1 Cs pz + 74 4.483648 1 Cs px 73 4.094335 1 Cs pz + 67 3.185120 1 Cs pz 76 -2.472214 1 Cs pz + 77 -2.129467 1 Cs px 62 1.754000 1 Cs px + Vector 141 Occ=0.000000D+00 E= 8.362034D+01 - MO Center= -1.2D-12, 3.2D-12, 1.2D-12, r^2= 1.2D-01 + MO Center= -8.9D-10, -3.2D-11, 3.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002414 1 Cs s 20 -15.744601 1 Cs s @@ -4210,89 +4216,89 @@ task dft 19 7.210226 1 Cs s 24 -4.609878 1 Cs s 25 2.116245 1 Cs s 18 -1.505481 1 Cs s 26 -1.106353 1 Cs s 27 0.643946 1 Cs s - + Vector 142 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.1D-14, 1.9D-14, -6.4D-15, r^2= 5.3D-02 + MO Center= -3.7D-11, 1.3D-10, -4.5D-11, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 2.957957 1 Cs d 2 137 -2.815813 1 Cs d 2 - 128 -2.190366 1 Cs d -2 133 2.085109 1 Cs d -2 - 131 -2.029066 1 Cs d 1 136 1.931559 1 Cs d 1 - 142 1.854092 1 Cs d 2 127 -1.586358 1 Cs d 2 - 129 1.414224 1 Cs d -1 138 -1.372954 1 Cs d -2 - + 128 2.909911 1 Cs d -2 133 -2.770076 1 Cs d -2 + 129 -2.086259 1 Cs d -1 132 -2.079449 1 Cs d 2 + 134 1.986004 1 Cs d -1 137 1.979522 1 Cs d 2 + 138 1.823976 1 Cs d -2 131 1.744121 1 Cs d 1 + 136 -1.660308 1 Cs d 1 123 -1.560591 1 Cs d -2 + Vector 143 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.1D-14, 2.1D-14, -2.3D-15, r^2= 5.3D-02 + MO Center= -1.5D-12, -1.1D-12, -3.1D-13, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 3.083878 1 Cs d -2 133 -2.935683 1 Cs d -2 - 129 2.451336 1 Cs d -1 134 -2.333537 1 Cs d -1 - 138 1.933021 1 Cs d -2 123 -1.653889 1 Cs d -2 - 130 1.626001 1 Cs d 0 135 -1.547863 1 Cs d 0 - 139 1.536534 1 Cs d -1 124 -1.314656 1 Cs d -1 - + 130 -2.699222 1 Cs d 0 128 2.581882 1 Cs d -2 + 135 2.569511 1 Cs d 0 133 -2.457810 1 Cs d -2 + 131 -2.311571 1 Cs d 1 136 2.200489 1 Cs d 1 + 140 -1.691913 1 Cs d 0 138 1.618362 1 Cs d -2 + 125 1.447598 1 Cs d 0 141 -1.448927 1 Cs d 1 + Vector 144 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -8.0D-15, 2.0D-14, 1.5D-15, r^2= 5.3D-02 + MO Center= -8.2D-13, 2.4D-12, 2.1D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.326358 1 Cs d 2 137 -3.166511 1 Cs d 2 - 131 2.184972 1 Cs d 1 136 -2.079973 1 Cs d 1 - 142 2.085011 1 Cs d 2 127 -1.783932 1 Cs d 2 - 129 -1.597252 1 Cs d -1 134 1.520496 1 Cs d -1 - 141 1.369573 1 Cs d 1 128 1.333351 1 Cs d -2 - + 130 3.566221 1 Cs d 0 135 -3.394847 1 Cs d 0 + 140 2.235360 1 Cs d 0 125 -1.912570 1 Cs d 0 + 128 1.760999 1 Cs d -2 131 -1.686551 1 Cs d 1 + 133 -1.676375 1 Cs d -2 136 1.605504 1 Cs d 1 + 132 1.233403 1 Cs d 2 145 -1.191348 1 Cs d 0 + Vector 145 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.2D-14, 1.9D-14, 1.1D-15, r^2= 5.3D-02 + MO Center= 1.4D-12, 2.7D-12, 3.1D-12, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.077806 1 Cs d 1 129 2.942287 1 Cs d -1 - 136 -2.929902 1 Cs d 1 134 -2.800896 1 Cs d -1 - 141 1.929215 1 Cs d 1 139 1.844269 1 Cs d -1 - 126 -1.650633 1 Cs d 1 124 -1.577954 1 Cs d -1 - 128 -1.329156 1 Cs d -2 133 1.265284 1 Cs d -2 - + 129 3.843183 1 Cs d -1 134 -3.658500 1 Cs d -1 + 139 2.408964 1 Cs d -1 124 -2.061106 1 Cs d -1 + 132 -2.051151 1 Cs d 2 137 1.952583 1 Cs d 2 + 142 -1.285692 1 Cs d 2 144 -1.283871 1 Cs d -1 + 127 1.100036 1 Cs d 2 128 0.870501 1 Cs d -2 + Vector 146 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -5.1D-15, 1.6D-14, -5.0D-15, r^2= 5.3D-02 + MO Center= -4.9D-11, -6.7D-12, 2.4D-11, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 4.073326 1 Cs d 0 135 -3.877583 1 Cs d 0 - 140 2.553221 1 Cs d 0 125 -2.184532 1 Cs d 0 - 128 -1.549880 1 Cs d -2 133 1.475401 1 Cs d -2 - 145 -1.360754 1 Cs d 0 129 -1.018469 1 Cs d -1 - 134 0.969527 1 Cs d -1 138 -0.971488 1 Cs d -2 - + 132 3.077527 1 Cs d 2 131 2.932170 1 Cs d 1 + 137 -2.929637 1 Cs d 2 136 -2.791265 1 Cs d 1 + 142 1.929040 1 Cs d 2 141 1.837928 1 Cs d 1 + 127 -1.650483 1 Cs d 2 126 -1.572528 1 Cs d 1 + 128 1.123400 1 Cs d -2 133 -1.069415 1 Cs d -2 + Vector 147 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 2.1D-14, -1.3D-14, -1.3D-14, r^2= 4.1D-02 + MO Center= -1.2D-11, -1.0D-11, 1.0D-11, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 6.987511 1 Cs px 68 -5.968201 1 Cs px - 62 -5.556121 1 Cs px 66 -4.998840 1 Cs py - 67 -4.543388 1 Cs pz 69 4.269629 1 Cs py - 63 3.974829 1 Cs py 70 3.880616 1 Cs pz - 71 3.848263 1 Cs px 64 3.612676 1 Cs pz - + 67 6.678330 1 Cs pz 70 -5.704122 1 Cs pz + 66 -5.429346 1 Cs py 64 -5.310276 1 Cs pz + 69 4.637335 1 Cs py 65 4.514220 1 Cs px + 63 4.317146 1 Cs py 68 -3.855704 1 Cs px + 73 3.677987 1 Cs pz 62 -3.589484 1 Cs px + Vector 148 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 5.9D-16, 2.2D-15, -6.6D-16, r^2= 4.1D-02 + MO Center= -7.8D-12, 2.0D-11, -8.9D-12, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 8.252464 1 Cs pz 70 -7.048628 1 Cs pz - 64 -6.561949 1 Cs pz 66 -4.737757 1 Cs py - 73 4.544917 1 Cs pz 69 4.046632 1 Cs py - 63 3.767229 1 Cs py 61 2.701354 1 Cs pz - 72 -2.609246 1 Cs py 76 -2.416480 1 Cs pz - + 66 7.968858 1 Cs py 69 -6.806393 1 Cs py + 63 -6.336440 1 Cs py 67 5.266939 1 Cs pz + 70 -4.498619 1 Cs pz 72 4.388725 1 Cs py + 64 -4.188008 1 Cs pz 73 2.900685 1 Cs pz + 60 2.608519 1 Cs py 75 -2.333434 1 Cs py + Vector 149 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= -2.1D-15, -1.3D-15, -8.8D-16, r^2= 4.1D-02 + MO Center= 6.0D-11, -1.3D-10, 4.7D-11, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.857211 1 Cs py 65 6.459427 1 Cs px - 69 -5.856908 1 Cs py 68 -5.517151 1 Cs px - 63 -5.452513 1 Cs py 62 -5.136215 1 Cs px - 72 3.776503 1 Cs py 71 3.557429 1 Cs px - 67 2.389674 1 Cs pz 60 2.244633 1 Cs py - + 65 8.418144 1 Cs px 68 -7.190139 1 Cs px + 62 -6.693690 1 Cs px 67 -4.702695 1 Cs pz + 71 4.636163 1 Cs px 70 4.016685 1 Cs pz + 64 3.739349 1 Cs pz 59 2.755588 1 Cs px + 73 -2.589937 1 Cs pz 74 -2.464994 1 Cs px + Vector 150 Occ=0.000000D+00 E= 2.678349D+02 - MO Center= -7.8D-14, 7.1D-14, 4.4D-14, r^2= 3.9D-02 + MO Center= -9.7D-12, 7.8D-13, -3.2D-12, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605365 1 Cs s 19 16.751862 1 Cs s @@ -4300,139 +4306,139 @@ task dft 22 -8.744460 1 Cs s 23 4.852667 1 Cs s 17 2.789018 1 Cs s 24 -2.381780 1 Cs s 25 1.100044 1 Cs s 16 -0.600706 1 Cs s - + Vector 151 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -2.0D-15, 2.4D-15, -7.7D-16, r^2= 2.1D-02 + MO Center= 1.7D-11, -5.3D-11, 2.9D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.426923 1 Cs d 2 132 -3.111923 1 Cs d 2 - 126 -2.495547 1 Cs d 1 131 2.266159 1 Cs d 1 - 122 -2.131819 1 Cs d 2 137 2.138287 1 Cs d 2 - 121 1.552429 1 Cs d 1 136 -1.557139 1 Cs d 1 - 142 -1.248008 1 Cs d 2 141 0.908822 1 Cs d 1 - + 123 2.685447 1 Cs d -2 128 -2.438602 1 Cs d -2 + 127 -2.231855 1 Cs d 2 132 2.026704 1 Cs d 2 + 124 -1.878650 1 Cs d -1 129 1.705966 1 Cs d -1 + 118 -1.670561 1 Cs d -2 133 1.675630 1 Cs d -2 + 126 1.595337 1 Cs d 1 131 -1.448695 1 Cs d 1 + Vector 152 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -2.0D-15, 2.2D-15, 3.0D-16, r^2= 2.1D-02 + MO Center= 2.1D-11, -4.8D-12, 2.3D-11, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.957915 1 Cs d 1 131 -2.686026 1 Cs d 1 - 127 2.345141 1 Cs d 2 132 -2.129577 1 Cs d 2 - 121 -1.840058 1 Cs d 1 136 1.845641 1 Cs d 1 - 123 -1.728626 1 Cs d -2 128 1.569732 1 Cs d -2 - 122 -1.458864 1 Cs d 2 137 1.463290 1 Cs d 2 - + 124 3.798311 1 Cs d -1 129 -3.449173 1 Cs d -1 + 119 -2.362852 1 Cs d -1 134 2.370020 1 Cs d -1 + 127 -1.563278 1 Cs d 2 132 1.419582 1 Cs d 2 + 139 -1.383259 1 Cs d -1 123 0.995172 1 Cs d -2 + 122 0.972483 1 Cs d 2 137 -0.975433 1 Cs d 2 + Vector 153 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -6.4D-16, 2.7D-15, -2.4D-16, r^2= 2.1D-02 + MO Center= 1.1D-11, 8.8D-12, -8.5D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 4.217275 1 Cs d -1 129 -3.829626 1 Cs d -1 - 119 -2.623480 1 Cs d -1 134 2.631440 1 Cs d -1 - 139 -1.535836 1 Cs d -1 144 0.798756 1 Cs d -1 - 127 -0.622859 1 Cs d 2 132 0.565607 1 Cs d 2 - 125 0.448314 1 Cs d 0 130 -0.407106 1 Cs d 0 - + 123 2.563837 1 Cs d -2 125 -2.492003 1 Cs d 0 + 128 -2.328171 1 Cs d -2 130 2.262940 1 Cs d 0 + 126 -2.115355 1 Cs d 1 131 1.920913 1 Cs d 1 + 118 -1.594911 1 Cs d -2 133 1.599750 1 Cs d -2 + 120 1.550224 1 Cs d 0 135 -1.554927 1 Cs d 0 + Vector 154 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -8.3D-16, 2.0D-15, -8.1D-16, r^2= 2.1D-02 + MO Center= -1.3D-13, 3.5D-13, 3.5D-13, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.145078 1 Cs d -2 128 -2.855985 1 Cs d -2 - 125 -2.746685 1 Cs d 0 130 2.494212 1 Cs d 0 - 118 -1.956489 1 Cs d -2 133 1.962425 1 Cs d -2 - 120 1.708656 1 Cs d 0 135 -1.713840 1 Cs d 0 - 138 -1.145367 1 Cs d -2 140 1.000281 1 Cs d 0 - + 125 3.451506 1 Cs d 0 130 -3.134246 1 Cs d 0 + 120 -2.147111 1 Cs d 0 135 2.153625 1 Cs d 0 + 126 -1.809137 1 Cs d 1 131 1.642843 1 Cs d 1 + 123 1.535021 1 Cs d -2 128 -1.393923 1 Cs d -2 + 140 -1.256961 1 Cs d 0 121 1.125427 1 Cs d 1 + Vector 155 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -1.8D-15, 3.1D-15, -4.6D-16, r^2= 2.1D-02 + MO Center= 1.4D-11, 1.1D-13, -9.4D-12, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 3.145036 1 Cs d 0 130 -2.855946 1 Cs d 0 - 123 2.288502 1 Cs d -2 128 -2.078145 1 Cs d -2 - 120 -1.956462 1 Cs d 0 135 1.962398 1 Cs d 0 - 126 1.580966 1 Cs d 1 131 -1.435645 1 Cs d 1 - 118 -1.423630 1 Cs d -2 133 1.427950 1 Cs d -2 - + 127 3.036471 1 Cs d 2 126 2.771702 1 Cs d 1 + 132 -2.757361 1 Cs d 2 131 -2.516929 1 Cs d 1 + 122 -1.888927 1 Cs d 2 137 1.894658 1 Cs d 2 + 121 -1.724219 1 Cs d 1 136 1.729450 1 Cs d 1 + 123 1.159096 1 Cs d -2 142 -1.105814 1 Cs d 2 + Vector 156 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= 1.3D-15, 8.4D-16, 6.2D-16, r^2= 1.6D-02 + MO Center= 6.6D-12, 4.0D-12, -2.3D-11, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 6.129650 1 Cs px 59 -5.478612 1 Cs px - 65 -5.003308 1 Cs px 63 4.765898 1 Cs py - 60 -4.259706 1 Cs py 66 -3.890150 1 Cs py - 64 3.786324 1 Cs pz 68 3.515353 1 Cs px - 61 -3.384173 1 Cs pz 67 -3.090575 1 Cs pz - + 64 6.615060 1 Cs pz 61 -5.912466 1 Cs pz + 67 -5.399523 1 Cs pz 62 4.295754 1 Cs px + 59 -3.839497 1 Cs px 70 3.793736 1 Cs pz + 63 -3.522798 1 Cs py 65 -3.506397 1 Cs px + 60 3.148638 1 Cs py 66 2.875474 1 Cs py + Vector 157 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -4.2D-15, 2.0D-15, 5.2D-15, r^2= 1.6D-02 + MO Center= 4.1D-14, -1.8D-13, 2.1D-13, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.213460 1 Cs pz 61 -5.553521 1 Cs pz - 62 -5.571715 1 Cs px 67 -5.071718 1 Cs pz - 59 4.979936 1 Cs px 65 4.547896 1 Cs px - 70 3.563419 1 Cs pz 68 -3.195378 1 Cs px - 58 2.640668 1 Cs pz 56 -2.367932 1 Cs px - + 63 7.767840 1 Cs py 60 -6.942808 1 Cs py + 66 -6.340476 1 Cs py 69 4.454855 1 Cs py + 64 3.726044 1 Cs pz 61 -3.330296 1 Cs pz + 57 3.301266 1 Cs py 67 -3.041372 1 Cs pz + 72 -2.683524 1 Cs py 70 2.136886 1 Cs pz + Vector 158 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -1.1D-15, 4.6D-15, -3.0D-15, r^2= 1.6D-02 + MO Center= -3.2D-12, 8.1D-12, -4.9D-12, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 6.851082 1 Cs py 60 -6.123420 1 Cs py - 66 -5.592175 1 Cs py 64 -4.656103 1 Cs pz - 61 4.161573 1 Cs pz 69 3.929095 1 Cs py - 67 3.800530 1 Cs pz 57 2.911651 1 Cs py - 70 -2.670275 1 Cs pz 62 -2.450718 1 Cs px - + 62 7.467880 1 Cs px 59 -6.674707 1 Cs px + 65 -6.095634 1 Cs px 68 4.282828 1 Cs px + 64 -4.120705 1 Cs pz 61 3.683040 1 Cs pz + 67 3.363513 1 Cs pz 56 3.173785 1 Cs px + 71 -2.579898 1 Cs px 70 -2.363224 1 Cs pz + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -4.0D-16, 4.3D-16, 8.2D-18, r^2= 8.6D-03 + MO Center= -8.4D-14, -3.1D-14, 2.5D-14, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.628649 1 Cs d -2 123 -2.292509 1 Cs d -2 - 122 2.064364 1 Cs d 2 113 -1.825129 1 Cs d -2 - 127 -1.800382 1 Cs d 2 121 1.752505 1 Cs d 1 - 128 1.615284 1 Cs d -2 126 -1.528402 1 Cs d 1 - 117 -1.433333 1 Cs d 2 132 1.268535 1 Cs d 2 - + 122 -2.236212 1 Cs d 2 121 2.155141 1 Cs d 1 + 127 1.950255 1 Cs d 2 126 -1.879551 1 Cs d 1 + 117 1.552651 1 Cs d 2 116 -1.496362 1 Cs d 1 + 119 -1.471157 1 Cs d -1 118 1.411361 1 Cs d -2 + 132 -1.374135 1 Cs d 2 131 1.324317 1 Cs d 1 + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -5.4D-16, 3.5D-16, -1.6D-16, r^2= 8.6D-03 + MO Center= -5.2D-12, -1.6D-11, 8.0D-12, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.694203 1 Cs d 1 126 -2.349680 1 Cs d 1 - 122 -2.248726 1 Cs d 2 127 1.961169 1 Cs d 2 - 116 -1.870644 1 Cs d 1 131 1.655566 1 Cs d 1 - 117 1.561340 1 Cs d 2 132 -1.381824 1 Cs d 2 - 119 1.256384 1 Cs d -1 124 -1.095723 1 Cs d -1 - + 118 2.691139 1 Cs d -2 123 -2.347008 1 Cs d -2 + 121 -1.931925 1 Cs d 1 113 -1.868517 1 Cs d -2 + 126 1.684879 1 Cs d 1 128 1.653684 1 Cs d -2 + 120 -1.422552 1 Cs d 0 116 1.341378 1 Cs d 1 + 125 1.240643 1 Cs d 0 131 -1.187153 1 Cs d 1 + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -2.9D-16, 4.1D-16, 1.5D-16, r^2= 8.6D-03 + MO Center= -1.2D-13, 1.7D-14, 5.6D-15, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.705674 1 Cs d -2 123 -2.359684 1 Cs d -2 - 122 -1.944228 1 Cs d 2 113 -1.878608 1 Cs d -2 - 121 -1.720468 1 Cs d 1 127 1.695608 1 Cs d 2 - 128 1.662615 1 Cs d -2 126 1.500463 1 Cs d 1 - 117 1.349920 1 Cs d 2 116 1.194559 1 Cs d 1 - + 121 2.320559 1 Cs d 1 126 -2.023816 1 Cs d 1 + 122 1.952887 1 Cs d 2 127 -1.703160 1 Cs d 2 + 116 -1.611215 1 Cs d 1 118 1.524440 1 Cs d -2 + 131 1.425965 1 Cs d 1 117 -1.355932 1 Cs d 2 + 123 -1.329502 1 Cs d -2 120 -1.272789 1 Cs d 0 + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.0D-16, 4.8D-16, -2.3D-16, r^2= 8.6D-03 + MO Center= 4.6D-13, 2.0D-12, 6.7D-12, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 3.518365 1 Cs d -1 124 -3.068452 1 Cs d -1 - 114 -2.442878 1 Cs d -1 129 2.162008 1 Cs d -1 - 134 -1.372627 1 Cs d -1 122 1.186219 1 Cs d 2 - 127 -1.034530 1 Cs d 2 117 -0.823618 1 Cs d 2 - 139 0.792937 1 Cs d -1 121 -0.753183 1 Cs d 1 - + 120 3.075915 1 Cs d 0 125 -2.682581 1 Cs d 0 + 115 -2.135675 1 Cs d 0 130 1.890126 1 Cs d 0 + 119 1.877672 1 Cs d -1 124 -1.637564 1 Cs d -1 + 114 -1.303709 1 Cs d -1 135 -1.200013 1 Cs d 0 + 129 1.153815 1 Cs d -1 118 1.142673 1 Cs d -2 + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -2.3D-16, 3.7D-16, -2.0D-16, r^2= 8.6D-03 + MO Center= -6.5D-14, 1.2D-13, 6.4D-14, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 3.664321 1 Cs d 0 125 -3.195744 1 Cs d 0 - 115 -2.544218 1 Cs d 0 130 2.251696 1 Cs d 0 - 135 -1.429569 1 Cs d 0 140 0.825831 1 Cs d 0 - 121 -0.805223 1 Cs d 1 126 0.702255 1 Cs d 1 - 116 0.559084 1 Cs d 1 119 -0.514068 1 Cs d -1 - + 119 2.667027 1 Cs d -1 124 -2.325980 1 Cs d -1 + 122 -2.098004 1 Cs d 2 114 -1.851776 1 Cs d -1 + 127 1.829721 1 Cs d 2 129 1.638867 1 Cs d -1 + 117 1.456690 1 Cs d 2 132 -1.289207 1 Cs d 2 + 118 -1.281364 1 Cs d -2 123 1.117509 1 Cs d -2 + Vector 164 Occ=0.000000D+00 E= 8.081393D+02 - MO Center= -7.2D-16, -6.2D-15, -2.2D-16, r^2= 1.3D-02 + MO Center= -8.8D-13, 7.3D-14, -1.2D-13, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733796 1 Cs s 19 -14.161443 1 Cs s @@ -4440,89 +4446,89 @@ task dft 21 -7.592922 1 Cs s 22 4.663136 1 Cs s 16 3.906575 1 Cs s 23 -2.584041 1 Cs s 24 1.278386 1 Cs s 15 -0.700181 1 Cs s - + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 2.5D-16, 2.5D-15, -1.4D-15, r^2= 6.1D-03 + MO Center= -1.4D-12, -2.0D-12, -7.2D-12, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -6.276751 1 Cs py 57 5.831243 1 Cs py - 63 5.065519 1 Cs py 66 -3.608442 1 Cs py - 61 3.471043 1 Cs pz 58 -3.224676 1 Cs pz - 54 -3.090108 1 Cs py 64 -2.801231 1 Cs pz - 69 2.445042 1 Cs py 67 1.995468 1 Cs pz - + 61 -4.971364 1 Cs pz 58 4.618509 1 Cs pz + 59 -4.429703 1 Cs px 56 4.115293 1 Cs px + 64 4.012034 1 Cs pz 62 3.574897 1 Cs px + 67 -2.857988 1 Cs pz 60 -2.677524 1 Cs py + 65 -2.546592 1 Cs px 57 2.487480 1 Cs py + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -8.0D-16, -4.1D-16, -4.1D-16, r^2= 6.1D-03 + MO Center= -5.7D-15, -1.4D-14, -7.0D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -5.659014 1 Cs px 56 5.257351 1 Cs px - 62 4.566987 1 Cs px 61 -3.952426 1 Cs pz - 58 3.671892 1 Cs pz 65 -3.253311 1 Cs px - 64 3.189721 1 Cs pz 53 -2.785990 1 Cs px - 67 -2.272210 1 Cs pz 68 2.204409 1 Cs px - + 61 -5.159953 1 Cs pz 58 4.793712 1 Cs pz + 64 4.164230 1 Cs pz 59 3.948835 1 Cs px + 56 -3.668556 1 Cs px 62 -3.186823 1 Cs px + 60 3.047532 1 Cs py 67 -2.966406 1 Cs pz + 57 -2.831226 1 Cs py 55 -2.540297 1 Cs pz + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -4.9D-16, 3.8D-16, 9.2D-16, r^2= 6.1D-03 + MO Center= 9.5D-15, -8.7D-14, -4.2D-14, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -4.882219 1 Cs pz 58 4.535690 1 Cs pz - 59 4.406961 1 Cs px 56 -4.094166 1 Cs px - 64 3.940091 1 Cs pz 62 -3.556544 1 Cs px - 60 -2.872020 1 Cs py 67 -2.806739 1 Cs pz - 57 2.668171 1 Cs py 65 2.533518 1 Cs px - + 60 -5.920243 1 Cs py 57 5.500038 1 Cs py + 63 4.777806 1 Cs py 59 4.036125 1 Cs px + 56 -3.749650 1 Cs px 66 -3.403489 1 Cs py + 62 -3.257268 1 Cs px 54 -2.914595 1 Cs py + 65 2.320328 1 Cs px 69 2.306168 1 Cs py + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.5D-16, 5.3D-17, -7.1D-17, r^2= 3.5D-03 + MO Center= 3.8D-13, 4.7D-13, 8.2D-13, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.242184 1 Cs d 2 122 -1.866570 1 Cs d 2 - 115 -1.826633 1 Cs d 0 112 -1.726178 1 Cs d 2 - 120 1.520633 1 Cs d 0 110 1.406260 1 Cs d 0 - 127 1.333354 1 Cs d 2 125 -1.086240 1 Cs d 0 - 132 -0.892105 1 Cs d 2 116 -0.856792 1 Cs d 1 - + 115 2.454912 1 Cs d 0 120 -2.043662 1 Cs d 0 + 110 -1.889950 1 Cs d 0 116 -1.824808 1 Cs d 1 + 121 1.519113 1 Cs d 1 125 1.459857 1 Cs d 0 + 111 1.404855 1 Cs d 1 126 -1.085154 1 Cs d 1 + 130 -0.976744 1 Cs d 0 114 0.910871 1 Cs d -1 + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.9D-16, 1.6D-16, -2.0D-17, r^2= 3.5D-03 + MO Center= -6.4D-14, 5.6D-15, 1.1D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.364266 1 Cs d -2 118 -1.968201 1 Cs d -2 - 108 -1.820165 1 Cs d -2 116 -1.646942 1 Cs d 1 - 123 1.405953 1 Cs d -2 121 1.371044 1 Cs d 1 - 111 1.267923 1 Cs d 1 115 1.043786 1 Cs d 0 - 126 -0.979383 1 Cs d 1 117 0.965415 1 Cs d 2 - + 117 1.965176 1 Cs d 2 113 1.904538 1 Cs d -2 + 122 -1.635966 1 Cs d 2 118 -1.585486 1 Cs d -2 + 112 -1.512919 1 Cs d 2 108 -1.466236 1 Cs d -2 + 115 -1.283043 1 Cs d 0 127 1.168626 1 Cs d 2 + 116 -1.155959 1 Cs d 1 123 1.132567 1 Cs d -2 + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -4.8D-17, 1.9D-17, -9.4D-17, r^2= 3.5D-03 + MO Center= -1.3D-13, 4.9D-13, 3.3D-13, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 2.060288 1 Cs d 1 113 1.721896 1 Cs d -2 - 121 -1.715146 1 Cs d 1 111 -1.586143 1 Cs d 1 - 118 -1.433441 1 Cs d -2 108 -1.325627 1 Cs d -2 - 126 1.225187 1 Cs d 1 115 -1.099907 1 Cs d 0 - 114 -1.088376 1 Cs d -1 123 1.023956 1 Cs d -2 - + 114 2.950316 1 Cs d -1 119 -2.456074 1 Cs d -1 + 109 -2.271344 1 Cs d -1 124 1.754457 1 Cs d -1 + 129 -1.173852 1 Cs d -1 116 1.106014 1 Cs d 1 + 121 -0.920733 1 Cs d 1 111 -0.851481 1 Cs d 1 + 134 0.744711 1 Cs d -1 113 0.692064 1 Cs d -2 + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -3.2D-17, 2.1D-16, -3.7D-17, r^2= 3.5D-03 + MO Center= -6.9D-14, 3.0D-14, 6.5D-15, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.400232 1 Cs d -1 119 -1.998141 1 Cs d -1 - 109 -1.847854 1 Cs d -1 124 1.427340 1 Cs d -1 - 117 -1.394778 1 Cs d 2 115 -1.277615 1 Cs d 0 - 122 1.161123 1 Cs d 2 112 1.073790 1 Cs d 2 - 120 1.063587 1 Cs d 0 113 0.997403 1 Cs d -2 - + 113 2.522585 1 Cs d -2 118 -2.099998 1 Cs d -2 + 108 -1.942049 1 Cs d -2 123 1.500100 1 Cs d -2 + 117 -1.388933 1 Cs d 2 122 1.156257 1 Cs d 2 + 112 1.069291 1 Cs d 2 115 1.064148 1 Cs d 0 + 128 -1.003669 1 Cs d -2 120 -0.885880 1 Cs d 0 + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -2.9D-17, 1.7D-16, -1.9D-17, r^2= 3.5D-03 + MO Center= -3.2D-14, 2.2D-14, 3.6D-14, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 1.793142 1 Cs d 0 114 1.644965 1 Cs d -1 - 116 1.625525 1 Cs d 1 120 -1.492752 1 Cs d 0 - 110 -1.380477 1 Cs d 0 119 -1.369398 1 Cs d -1 - 121 -1.353214 1 Cs d 1 117 1.303555 1 Cs d 2 - 109 -1.266401 1 Cs d -1 111 -1.251434 1 Cs d 1 - + 117 2.096485 1 Cs d 2 116 2.030580 1 Cs d 1 + 122 -1.745278 1 Cs d 2 121 -1.690415 1 Cs d 1 + 112 -1.614009 1 Cs d 2 111 -1.563272 1 Cs d 1 + 115 1.265963 1 Cs d 0 127 1.246712 1 Cs d 2 + 126 1.207521 1 Cs d 1 120 -1.053887 1 Cs d 0 + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= 2.8D-15, -1.8D-15, 4.6D-16, r^2= 4.5D-03 + MO Center= -1.3D-13, 4.0D-14, -3.6D-15, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767208 1 Cs s 18 -10.587862 1 Cs s @@ -4530,89 +4536,89 @@ task dft 20 -6.084162 1 Cs s 15 4.475548 1 Cs s 21 4.134142 1 Cs s 22 -2.552369 1 Cs s 23 1.425507 1 Cs s 14 -0.785135 1 Cs s - + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 9.3D-16, 2.8D-16, 5.3D-16, r^2= 2.3D-03 + MO Center= -2.9D-15, -6.6D-15, -6.5D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -4.504713 1 Cs px 53 4.361259 1 Cs px - 59 3.746021 1 Cs px 62 -2.766876 1 Cs px - 50 -2.550029 1 Cs px 58 -2.478692 1 Cs pz - 55 2.399757 1 Cs pz 61 2.061226 1 Cs pz - 65 1.937125 1 Cs px 57 -1.671357 1 Cs py - + 57 -4.274397 1 Cs py 54 4.138277 1 Cs py + 60 3.554495 1 Cs py 56 -2.855369 1 Cs px + 53 2.764438 1 Cs px 63 -2.625411 1 Cs py + 51 -2.419651 1 Cs py 59 2.374462 1 Cs px + 66 1.838084 1 Cs py 62 -1.753819 1 Cs px + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -1.1D-17, 5.4D-17, 8.7D-17, r^2= 2.3D-03 + MO Center= -3.3D-13, 2.1D-13, -3.4D-13, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -3.532751 1 Cs py 54 3.420249 1 Cs py - 60 2.937759 1 Cs py 56 2.899831 1 Cs px - 58 -2.887982 1 Cs pz 53 -2.807484 1 Cs px - 55 2.796013 1 Cs pz 59 -2.411436 1 Cs px - 61 2.401583 1 Cs pz 63 -2.169879 1 Cs py - + 58 -4.893953 1 Cs pz 55 4.738103 1 Cs pz + 61 4.069704 1 Cs pz 64 -3.005954 1 Cs pz + 52 -2.770370 1 Cs pz 56 2.261192 1 Cs px + 53 -2.189184 1 Cs px 67 2.104506 1 Cs pz + 59 -1.880358 1 Cs px 70 -1.433930 1 Cs pz + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 2.5D-17, -1.6D-16, 1.7D-16, r^2= 2.3D-03 + MO Center= 1.2D-14, -2.2D-14, -6.8D-15, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 3.839979 1 Cs pz 55 -3.717693 1 Cs pz - 57 -3.735776 1 Cs py 54 3.616809 1 Cs py - 61 -3.193242 1 Cs pz 60 3.106590 1 Cs py - 64 2.358584 1 Cs pz 63 -2.294581 1 Cs py - 52 2.173736 1 Cs pz 51 -2.114749 1 Cs py - + 56 -3.995456 1 Cs px 53 3.868219 1 Cs px + 59 3.322534 1 Cs px 57 3.285315 1 Cs py + 54 -3.180692 1 Cs py 60 -2.731996 1 Cs py + 62 -2.454081 1 Cs px 50 -2.261748 1 Cs px + 63 2.017899 1 Cs py 51 1.859752 1 Cs py + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.8D-17, 3.3D-17, -5.4D-17, r^2= 1.4D-03 + MO Center= -1.2D-15, 6.6D-15, -4.9D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 2.005241 1 Cs d 1 106 -1.639379 1 Cs d 1 - 116 -1.575690 1 Cs d 1 112 -1.169291 1 Cs d 2 - 121 1.114994 1 Cs d 1 108 1.036545 1 Cs d -2 - 107 0.955950 1 Cs d 2 117 0.918813 1 Cs d 2 - 103 -0.847424 1 Cs d -2 113 -0.814503 1 Cs d -2 - + 109 2.338525 1 Cs d -1 104 -1.911854 1 Cs d -1 + 114 -1.837580 1 Cs d -1 119 1.300313 1 Cs d -1 + 112 1.171466 1 Cs d 2 107 -0.957728 1 Cs d 2 + 117 -0.920521 1 Cs d 2 124 -0.899887 1 Cs d -1 + 111 -0.656728 1 Cs d 1 122 0.651381 1 Cs d 2 + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -7.2D-17, 3.1D-17, -2.3D-17, r^2= 1.4D-03 + MO Center= -6.0D-15, 6.8D-15, 2.2D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.464163 1 Cs d -2 103 -2.014569 1 Cs d -2 - 113 -1.936305 1 Cs d -2 118 1.370172 1 Cs d -2 - 123 -0.948234 1 Cs d -2 109 0.707289 1 Cs d -1 - 128 0.637959 1 Cs d -2 112 0.586600 1 Cs d 2 - 104 -0.578242 1 Cs d -1 114 -0.555778 1 Cs d -1 - + 108 1.745854 1 Cs d -2 112 -1.538752 1 Cs d 2 + 103 -1.427318 1 Cs d -2 113 -1.371868 1 Cs d -2 + 107 1.258002 1 Cs d 2 117 1.209130 1 Cs d 2 + 110 -1.187664 1 Cs d 0 105 0.970971 1 Cs d 0 + 118 0.970764 1 Cs d -2 115 0.933250 1 Cs d 0 + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.9D-17, 3.6D-17, 3.2D-17, r^2= 1.4D-03 + MO Center= 2.3D-13, 2.8D-13, -2.1D-13, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.257083 1 Cs d 2 107 -1.845271 1 Cs d 2 - 117 -1.773584 1 Cs d 2 109 -1.256506 1 Cs d -1 - 122 1.255028 1 Cs d 2 104 1.027253 1 Cs d -1 - 114 0.987345 1 Cs d -1 127 -0.868547 1 Cs d 2 - 111 0.854141 1 Cs d 1 106 -0.698300 1 Cs d 1 - + 112 1.622710 1 Cs d 2 108 1.493463 1 Cs d -2 + 111 1.394731 1 Cs d 1 107 -1.326642 1 Cs d 2 + 117 -1.275103 1 Cs d 2 103 -1.220976 1 Cs d -2 + 113 -1.173542 1 Cs d -2 106 -1.140258 1 Cs d 1 + 116 -1.095960 1 Cs d 1 122 0.902291 1 Cs d 2 + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -3.1D-17, 7.9D-17, -5.4D-18, r^2= 1.4D-03 + MO Center= -1.9D-14, 5.8D-15, 1.7D-15, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.188520 1 Cs d -1 104 -1.789219 1 Cs d -1 - 114 -1.719709 1 Cs d -1 119 1.216904 1 Cs d -1 - 111 1.184805 1 Cs d 1 106 -0.968634 1 Cs d 1 - 116 -0.931004 1 Cs d 1 124 -0.842164 1 Cs d -1 - 112 0.756382 1 Cs d 2 110 0.677108 1 Cs d 0 - + 111 1.747816 1 Cs d 1 110 1.648321 1 Cs d 0 + 106 -1.428922 1 Cs d 1 116 -1.373409 1 Cs d 1 + 105 -1.347580 1 Cs d 0 115 -1.295227 1 Cs d 0 + 112 -0.983630 1 Cs d 2 121 0.971855 1 Cs d 1 + 120 0.916532 1 Cs d 0 107 0.804164 1 Cs d 2 + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.5D-17, 2.2D-17, -7.7D-17, r^2= 1.4D-03 + MO Center= 1.4D-13, -2.4D-13, 8.4D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.504563 1 Cs d 0 105 -2.047598 1 Cs d 0 - 115 -1.968051 1 Cs d 0 120 1.392637 1 Cs d 0 - 111 -0.983406 1 Cs d 1 125 -0.963780 1 Cs d 0 - 106 0.803980 1 Cs d 1 116 0.772746 1 Cs d 1 - 130 0.648418 1 Cs d 0 121 -0.546813 1 Cs d 1 - + 110 1.678118 1 Cs d 0 108 1.402101 1 Cs d -2 + 105 -1.371940 1 Cs d 0 111 -1.355211 1 Cs d 1 + 115 -1.318641 1 Cs d 0 103 -1.146284 1 Cs d -2 + 106 1.107949 1 Cs d 1 113 -1.101751 1 Cs d -2 + 116 1.064906 1 Cs d 1 120 0.933100 1 Cs d 0 + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= -4.0D-16, -3.1D-16, -8.1D-16, r^2= 1.6D-03 + MO Center= -2.0D-14, 1.8D-14, -3.3D-15, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -4620,89 +4626,89 @@ task dft 19 4.663753 1 Cs s 14 -4.431753 1 Cs s 20 -3.399476 1 Cs s 21 2.326703 1 Cs s 22 -1.446395 1 Cs s 23 0.811815 1 Cs s - + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 2.5D-16, -1.2D-17, -1.6D-16, r^2= 8.5D-04 + MO Center= -3.5D-14, -2.7D-14, 1.1D-15, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.209842 1 Cs px 53 -3.144154 1 Cs px - 56 2.645520 1 Cs px 52 -2.104433 1 Cs pz - 47 -2.093076 1 Cs px 59 -2.081557 1 Cs px - 55 2.061368 1 Cs pz 58 -1.734454 1 Cs pz - 62 1.532427 1 Cs px 49 1.372261 1 Cs pz - + 51 3.479669 1 Cs py 54 -3.408460 1 Cs py + 57 2.867910 1 Cs py 48 -2.269026 1 Cs py + 60 -2.256538 1 Cs py 63 1.661247 1 Cs py + 52 -1.365628 1 Cs pz 55 1.337681 1 Cs pz + 66 -1.174138 1 Cs py 58 -1.125537 1 Cs pz + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 2.4D-17, -5.9D-17, 3.0D-17, r^2= 8.5D-04 + MO Center= -2.9D-16, -2.9D-16, -1.7D-16, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.986561 1 Cs py 54 -2.925444 1 Cs py - 57 2.461495 1 Cs py 52 -2.014216 1 Cs pz - 55 1.972996 1 Cs pz 48 -1.947480 1 Cs py - 60 -1.936762 1 Cs py 58 -1.660097 1 Cs pz - 63 1.425830 1 Cs py 50 -1.324813 1 Cs px - + 52 3.574770 1 Cs pz 55 -3.501615 1 Cs pz + 58 2.946291 1 Cs pz 49 -2.331039 1 Cs pz + 61 -2.318210 1 Cs pz 64 1.706650 1 Cs pz + 51 1.397226 1 Cs py 54 -1.368632 1 Cs py + 67 -1.206228 1 Cs pz 57 1.151580 1 Cs py + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.3D-17, 2.8D-17, 3.7D-17, r^2= 8.5D-04 + MO Center= -7.3D-13, -5.2D-13, -3.3D-13, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.499208 1 Cs pz 55 -2.448063 1 Cs pz - 51 2.410845 1 Cs py 54 -2.361509 1 Cs py - 58 2.059823 1 Cs pz 57 1.986995 1 Cs py - 49 -1.629685 1 Cs pz 50 1.635094 1 Cs px - 61 -1.620717 1 Cs pz 53 -1.601633 1 Cs px - + 50 3.737983 1 Cs px 53 -3.661487 1 Cs px + 56 3.080809 1 Cs px 47 -2.437467 1 Cs px + 59 -2.424052 1 Cs px 62 1.784570 1 Cs px + 65 -1.261300 1 Cs px 68 0.867345 1 Cs px + 51 -0.819394 1 Cs py 54 0.802626 1 Cs py + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.3D-17, 5.7D-19, -1.4D-17, r^2= 5.0D-04 + MO Center= 2.8D-16, 2.0D-15, -7.9D-16, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 2.023114 1 Cs d 1 101 -1.656941 1 Cs d 1 - 111 -1.550184 1 Cs d 1 116 1.065221 1 Cs d 1 - 121 -0.740208 1 Cs d 1 103 -0.540529 1 Cs d -2 - 126 0.517071 1 Cs d 1 105 -0.492615 1 Cs d 0 - 98 0.442696 1 Cs d -2 108 0.414174 1 Cs d -2 - + 104 1.758376 1 Cs d -1 99 -1.440120 1 Cs d -1 + 109 -1.347333 1 Cs d -1 107 1.011051 1 Cs d 2 + 114 0.925830 1 Cs d -1 102 -0.828056 1 Cs d 2 + 112 -0.774705 1 Cs d 2 106 -0.733154 1 Cs d 1 + 119 -0.643347 1 Cs d -1 101 0.600457 1 Cs d 1 + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 5.8D-18, 7.1D-18, 1.4D-18, r^2= 5.0D-04 + MO Center= 4.4D-13, 3.8D-13, 6.2D-13, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.973632 1 Cs d 0 100 -1.616415 1 Cs d 0 - 110 -1.512270 1 Cs d 0 115 1.039168 1 Cs d 0 - 103 -0.895741 1 Cs d -2 98 0.733617 1 Cs d -2 - 120 -0.722104 1 Cs d 0 108 0.686350 1 Cs d -2 - 125 0.504424 1 Cs d 0 113 -0.471631 1 Cs d -2 - + 107 1.298141 1 Cs d 2 105 1.277220 1 Cs d 0 + 104 -1.118705 1 Cs d -1 102 -1.063184 1 Cs d 2 + 100 -1.046050 1 Cs d 0 112 -0.994684 1 Cs d 2 + 110 -0.978653 1 Cs d 0 99 0.916226 1 Cs d -1 + 109 0.857193 1 Cs d -1 117 0.683505 1 Cs d 2 + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.5D-17, 3.6D-17, -8.5D-18, r^2= 5.0D-04 + MO Center= -4.2D-15, 6.7D-16, 5.2D-16, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.675614 1 Cs d -2 98 -1.372336 1 Cs d -2 - 108 -1.283917 1 Cs d -2 104 1.203788 1 Cs d -1 - 99 -0.985909 1 Cs d -1 109 -0.922387 1 Cs d -1 - 113 0.882253 1 Cs d -2 114 0.633825 1 Cs d -1 - 105 0.611668 1 Cs d 0 118 -0.613066 1 Cs d -2 - + 106 1.684788 1 Cs d 1 101 -1.379850 1 Cs d 1 + 111 -1.290947 1 Cs d 1 107 1.155248 1 Cs d 2 + 102 -0.946155 1 Cs d 2 112 -0.885194 1 Cs d 2 + 116 0.887084 1 Cs d 1 121 -0.616422 1 Cs d 1 + 105 -0.609074 1 Cs d 0 117 0.608268 1 Cs d 2 + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -8.0D-18, 1.4D-17, 7.4D-18, r^2= 5.0D-04 + MO Center= 1.9D-14, 3.5D-14, 7.7D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.821931 1 Cs d 2 102 -1.492171 1 Cs d 2 - 112 -1.396031 1 Cs d 2 104 -1.001617 1 Cs d -1 - 117 0.959293 1 Cs d 2 99 0.820330 1 Cs d -1 - 109 0.767476 1 Cs d -1 122 -0.666600 1 Cs d 2 - 114 -0.527377 1 Cs d -1 103 0.474273 1 Cs d -2 - + 103 1.999509 1 Cs d -2 98 -1.637608 1 Cs d -2 + 108 -1.532098 1 Cs d -2 113 1.052793 1 Cs d -2 + 118 -0.731571 1 Cs d -2 106 -0.593746 1 Cs d 1 + 123 0.511038 1 Cs d -2 105 -0.506100 1 Cs d 0 + 101 0.486281 1 Cs d 1 111 0.454950 1 Cs d 1 + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 8.1D-19, 1.7D-17, -1.4D-17, r^2= 5.0D-04 + MO Center= -3.1D-15, 2.4D-15, 8.2D-15, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.464918 1 Cs d -1 99 -1.199775 1 Cs d -1 - 107 1.203031 1 Cs d 2 109 -1.122474 1 Cs d -1 - 102 -0.985289 1 Cs d 2 112 -0.921807 1 Cs d 2 - 103 -0.804025 1 Cs d -2 114 0.771317 1 Cs d -1 - 98 0.658501 1 Cs d -2 117 0.633427 1 Cs d 2 - + 105 1.568142 1 Cs d 0 100 -1.284317 1 Cs d 0 + 110 -1.201569 1 Cs d 0 106 0.926094 1 Cs d 1 + 107 -0.829144 1 Cs d 2 115 0.825667 1 Cs d 0 + 101 -0.758476 1 Cs d 1 111 -0.709607 1 Cs d 1 + 102 0.679073 1 Cs d 2 103 0.681567 1 Cs d -2 + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= -3.3D-16, 4.8D-17, 2.7D-16, r^2= 5.9D-04 + MO Center= 4.3D-14, -2.2D-13, 5.1D-14, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -4710,39 +4716,39 @@ task dft 13 -4.044615 1 Cs s 18 3.478567 1 Cs s 19 -2.660366 1 Cs s 20 1.954155 1 Cs s 21 -1.345487 1 Cs s 22 0.839751 1 Cs s - + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -1.2D-17, -1.7D-16, -1.4D-17, r^2= 2.8D-04 + MO Center= -9.6D-16, 1.3D-16, -4.6D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.669530 1 Cs py 51 -2.426629 1 Cs py - 54 2.025822 1 Cs py 45 -1.995976 1 Cs py - 57 -1.655230 1 Cs py 60 1.310666 1 Cs py - 63 -0.975822 1 Cs py 66 0.696027 1 Cs py - 69 -0.481438 1 Cs py 72 0.295360 1 Cs py - + 49 1.933858 1 Cs pz 52 -1.757896 1 Cs pz + 47 1.690934 1 Cs px 50 -1.537076 1 Cs px + 55 1.467544 1 Cs pz 46 -1.445923 1 Cs pz + 53 1.283196 1 Cs px 44 -1.264291 1 Cs px + 58 -1.199080 1 Cs pz 56 -1.048456 1 Cs px + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 3.1D-17, -1.1D-18, -1.5D-19, r^2= 2.8D-04 + MO Center= -3.8D-14, 2.0D-13, -4.5D-14, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.671880 1 Cs px 50 -2.428765 1 Cs px - 53 2.027606 1 Cs px 44 -1.997733 1 Cs px - 56 -1.656687 1 Cs px 59 1.311820 1 Cs px - 62 -0.976681 1 Cs px 65 0.696639 1 Cs px - 68 -0.481862 1 Cs px 71 0.295620 1 Cs px - + 48 2.568809 1 Cs py 51 -2.335073 1 Cs py + 54 1.949389 1 Cs py 45 -1.920668 1 Cs py + 57 -1.592779 1 Cs py 60 1.261215 1 Cs py + 63 -0.939004 1 Cs py 66 0.669766 1 Cs py + 49 -0.587459 1 Cs pz 52 0.534006 1 Cs pz + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -3.9D-18, 7.9D-19, 9.9D-18, r^2= 2.8D-04 + MO Center= -1.6D-15, 3.5D-16, 9.6D-16, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.667500 1 Cs pz 52 -2.424784 1 Cs pz - 55 2.024282 1 Cs pz 46 -1.994458 1 Cs pz - 58 -1.653972 1 Cs pz 61 1.309670 1 Cs pz - 64 -0.975080 1 Cs pz 67 0.695497 1 Cs pz - 70 -0.481072 1 Cs pz 73 0.295135 1 Cs pz - + 47 2.021047 1 Cs px 50 -1.837152 1 Cs px + 49 -1.760527 1 Cs pz 52 1.600337 1 Cs pz + 53 1.533709 1 Cs px 44 -1.511113 1 Cs px + 55 -1.336009 1 Cs pz 46 1.316325 1 Cs pz + 56 -1.253141 1 Cs px 58 1.091607 1 Cs pz + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= -2.2D-17, 1.3D-16, -1.9D-17, r^2= 2.1D-04 + MO Center= -4.3D-15, 2.0D-14, -4.5D-15, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -4750,39 +4756,39 @@ task dft 16 -3.401090 1 Cs s 17 2.574774 1 Cs s 18 -2.000092 1 Cs s 19 1.541377 1 Cs s 20 -1.138268 1 Cs s 21 0.786320 1 Cs s - + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.9D-19, -1.3D-18, 7.9D-19, r^2= 8.3D-05 + MO Center= -3.3D-18, -1.0D-17, 6.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.713917 1 Cs py 42 -1.528041 1 Cs py - 48 -1.400731 1 Cs py 51 1.130348 1 Cs py - 54 -0.935273 1 Cs py 57 0.773720 1 Cs py - 60 -0.619894 1 Cs py 46 -0.538161 1 Cs pz - 43 0.479797 1 Cs pz 63 0.465224 1 Cs py - + 46 1.612505 1 Cs pz 43 -1.437627 1 Cs pz + 49 -1.317851 1 Cs pz 52 1.063466 1 Cs pz + 55 -0.879933 1 Cs pz 45 0.822885 1 Cs py + 42 -0.733642 1 Cs py 58 0.727939 1 Cs pz + 48 -0.672518 1 Cs py 61 -0.583215 1 Cs pz + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 3.6D-18, -3.4D-19, -3.3D-18, r^2= 8.3D-05 + MO Center= -7.2D-17, -7.2D-18, -1.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.295013 1 Cs pz 44 1.259099 1 Cs px - 43 1.154567 1 Cs pz 41 -1.122548 1 Cs px - 49 1.058374 1 Cs pz 47 -1.029023 1 Cs px - 52 -0.854076 1 Cs pz 50 0.830391 1 Cs px - 55 0.706680 1 Cs pz 53 -0.687082 1 Cs px - + 44 1.810273 1 Cs px 41 -1.613947 1 Cs px + 47 -1.479480 1 Cs px 50 1.193896 1 Cs px + 53 -0.987854 1 Cs px 56 0.817218 1 Cs px + 59 -0.654744 1 Cs px 62 0.491378 1 Cs px + 65 -0.352264 1 Cs px 68 0.244365 1 Cs px + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -2.8D-18, -2.2D-19, -2.3D-18, r^2= 8.3D-05 + MO Center= -1.7D-15, 2.0D-15, -4.2D-16, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.281327 1 Cs px 46 1.156308 1 Cs pz - 41 -1.142365 1 Cs px 47 -1.047188 1 Cs px - 43 -1.030905 1 Cs pz 49 -0.945015 1 Cs pz - 50 0.845050 1 Cs px 52 0.762599 1 Cs pz - 53 -0.699211 1 Cs px 55 -0.630990 1 Cs pz - + 45 1.619546 1 Cs py 42 -1.443905 1 Cs py + 48 -1.323605 1 Cs py 51 1.068110 1 Cs py + 54 -0.883776 1 Cs py 46 -0.824966 1 Cs pz + 43 0.735497 1 Cs pz 57 0.731118 1 Cs py + 49 0.674219 1 Cs pz 60 -0.585762 1 Cs py + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= -1.4D-18, 1.9D-18, 5.1D-18, r^2= 7.7D-05 + MO Center= -2.2D-16, 1.4D-16, -3.2D-17, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -4790,39 +4796,39 @@ task dft 15 -2.561018 1 Cs s 16 1.927038 1 Cs s 17 -1.472074 1 Cs s 18 1.152212 1 Cs s 19 -0.892237 1 Cs s 20 0.660780 1 Cs s - + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -1.6D-19, 8.4D-20, 2.2D-19, r^2= 2.0D-05 + MO Center= -3.3D-16, -1.2D-15, -6.7D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.274450 1 Cs px 41 -1.154508 1 Cs px - 44 0.814665 1 Cs px 47 -0.612678 1 Cs px - 50 0.497268 1 Cs px 39 0.459287 1 Cs py - 42 -0.416062 1 Cs py 53 -0.417696 1 Cs px - 56 0.349297 1 Cs px 45 0.293590 1 Cs py - + 39 1.300668 1 Cs py 42 -1.178259 1 Cs py + 45 0.831425 1 Cs py 48 -0.625283 1 Cs py + 51 0.507499 1 Cs py 54 -0.426289 1 Cs py + 38 0.372651 1 Cs px 57 0.356483 1 Cs py + 41 -0.337580 1 Cs px 60 -0.287482 1 Cs py + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 2.3D-19, -3.8D-19, -9.0D-19, r^2= 2.0D-05 + MO Center= -8.6D-18, 1.2D-18, 1.3D-17, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.192792 1 Cs pz 43 -1.080536 1 Cs pz - 46 0.762468 1 Cs pz 39 0.593939 1 Cs py - 49 -0.573422 1 Cs pz 42 -0.538042 1 Cs py - 52 0.465407 1 Cs pz 55 -0.390933 1 Cs pz - 45 0.379663 1 Cs py 58 0.326917 1 Cs pz - + 40 1.237750 1 Cs pz 43 -1.121262 1 Cs pz + 46 0.791206 1 Cs pz 49 -0.595035 1 Cs pz + 38 -0.545271 1 Cs px 41 0.493955 1 Cs px + 52 0.482949 1 Cs pz 55 -0.405667 1 Cs pz + 44 -0.348553 1 Cs px 58 0.339239 1 Cs pz + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 1.7D-19, 1.0D-19, 1.7D-20, r^2= 2.0D-05 + MO Center= -5.2D-18, 1.8D-18, -1.8D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.128130 1 Cs py 42 -1.021959 1 Cs py - 45 0.721133 1 Cs py 40 -0.642194 1 Cs pz - 43 0.581755 1 Cs pz 48 -0.542336 1 Cs py - 51 0.440177 1 Cs py 46 -0.410509 1 Cs pz - 38 -0.388967 1 Cs px 54 -0.369740 1 Cs py - + 38 1.183298 1 Cs px 41 -1.071935 1 Cs px + 44 0.756399 1 Cs px 47 -0.568858 1 Cs px + 40 0.546427 1 Cs pz 43 -0.495002 1 Cs pz + 50 0.461703 1 Cs px 53 -0.387821 1 Cs px + 39 -0.370955 1 Cs py 46 0.349292 1 Cs pz + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= 6.4D-19, -3.1D-19, -5.6D-19, r^2= 2.7D-05 + MO Center= 3.8D-16, 1.4D-15, 1.2D-16, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -4830,9 +4836,9 @@ task dft 14 -1.892789 1 Cs s 15 1.425638 1 Cs s 16 -1.083279 1 Cs s 17 0.833656 1 Cs s 18 -0.655427 1 Cs s 19 0.508807 1 Cs s - - Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 2.6D-18, 3.9D-18, -7.3D-18, r^2= 8.7D-06 + + Vector 204 Occ=0.000000D+00 E= 6.687641D+05 + MO Center= 2.1D-15, 2.9D-15, 1.5D-16, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -4840,288 +4846,277 @@ task dft 13 -1.372791 1 Cs s 14 1.026934 1 Cs s 15 -0.781456 1 Cs s 16 0.597982 1 Cs s 17 -0.462084 1 Cs s 18 0.364106 1 Cs s - + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -3.2D-18, 1.4D-18, 5.8D-18, r^2= 3.9D-06 + MO Center= -8.2D-16, -2.8D-15, 1.0D-16, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.008307 1 Cs pz 40 -0.714743 1 Cs pz - 35 -0.564378 1 Cs px 43 0.419895 1 Cs pz - 38 0.400062 1 Cs px 46 -0.280568 1 Cs pz - 36 0.259216 1 Cs py 41 -0.235027 1 Cs px - 49 0.214061 1 Cs pz 39 -0.183746 1 Cs py - + 36 1.136030 1 Cs py 39 -0.805280 1 Cs py + 42 0.473083 1 Cs py 35 0.331796 1 Cs px + 45 -0.316108 1 Cs py 48 0.241176 1 Cs py + 38 -0.235195 1 Cs px 51 -0.198686 1 Cs py + 54 0.168386 1 Cs py 57 -0.141502 1 Cs py + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -1.4D-18, -4.6D-18, 3.4D-19, r^2= 3.9D-06 + MO Center= -1.3D-15, 5.1D-16, -4.8D-16, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.130120 1 Cs py 39 -0.801092 1 Cs py - 42 0.470622 1 Cs py 35 0.339260 1 Cs px - 45 -0.314464 1 Cs py 38 -0.240486 1 Cs px - 48 0.239921 1 Cs py 51 -0.197652 1 Cs py - 54 0.167510 1 Cs py 41 0.141280 1 Cs px - + 35 1.110435 1 Cs px 38 -0.787138 1 Cs px + 41 0.462425 1 Cs px 36 -0.314563 1 Cs py + 44 -0.308986 1 Cs px 37 0.265294 1 Cs pz + 47 0.235742 1 Cs px 39 0.222980 1 Cs py + 50 -0.194209 1 Cs px 40 -0.188055 1 Cs pz + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 2.2D-18, -4.5D-19, 1.6D-18, r^2= 3.9D-06 + MO Center= 9.3D-20, 5.0D-21, -1.9D-19, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.984265 1 Cs px 38 -0.697701 1 Cs px - 37 0.612852 1 Cs pz 40 -0.434423 1 Cs pz - 41 0.409883 1 Cs px 44 -0.273879 1 Cs px - 43 0.255213 1 Cs pz 36 -0.240900 1 Cs py - 47 0.208957 1 Cs px 50 -0.172143 1 Cs px - + 37 1.153374 1 Cs pz 40 -0.817575 1 Cs pz + 43 0.480306 1 Cs pz 46 -0.320934 1 Cs pz + 49 0.244858 1 Cs pz 35 -0.243399 1 Cs px + 52 -0.201719 1 Cs pz 38 0.172534 1 Cs px + 55 0.170957 1 Cs pz 58 -0.143662 1 Cs pz + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= 6.6D-20, 4.5D-19, 8.2D-20, r^2= 2.7D-06 + MO Center= 1.8D-17, 3.5D-17, 3.1D-18, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 9 2.364470 1 Cs s 10 -1.919494 1 Cs s 8 -1.650215 1 Cs s 11 1.360374 1 Cs s 12 -0.973916 1 Cs s 13 0.719755 1 Cs s 14 -0.544146 1 Cs s 15 0.416890 1 Cs s 16 -0.320217 1 Cs s 17 0.247945 1 Cs s - + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -2.7D-20, 2.4D-20, 2.0D-20, r^2= 5.1D-07 + MO Center= 1.6D-20, 3.1D-20, -5.0D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.946499 1 Cs px 35 -0.472424 1 Cs px - 33 -0.422310 1 Cs py 34 -0.329706 1 Cs pz - 38 0.226295 1 Cs px 36 0.210787 1 Cs py - 37 0.164566 1 Cs pz 41 -0.128697 1 Cs px - 39 -0.100969 1 Cs py 44 0.087608 1 Cs px - + 34 0.999382 1 Cs pz 37 -0.498820 1 Cs pz + 32 -0.414896 1 Cs px 40 0.238939 1 Cs pz + 35 0.207086 1 Cs px 43 -0.135888 1 Cs pz + 33 0.109583 1 Cs py 38 -0.099196 1 Cs px + 46 0.092503 1 Cs pz 49 -0.071530 1 Cs pz + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.2D-21, 2.6D-20, 5.3D-21, r^2= 5.1D-07 + MO Center= 4.4D-20, -2.8D-20, 1.2D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.985888 1 Cs py 36 -0.492085 1 Cs py - 32 0.456726 1 Cs px 39 0.235713 1 Cs py - 35 -0.227965 1 Cs px 42 -0.134053 1 Cs py - 38 0.109197 1 Cs px 45 0.091254 1 Cs py - 48 -0.070565 1 Cs py 41 -0.062102 1 Cs px - + 32 0.815994 1 Cs px 33 -0.594860 1 Cs py + 35 -0.407285 1 Cs px 34 0.403989 1 Cs pz + 36 0.296912 1 Cs py 37 -0.201642 1 Cs pz + 38 0.195093 1 Cs px 39 -0.142223 1 Cs py + 41 -0.110952 1 Cs px 40 0.096588 1 Cs pz + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -1.1D-20, -6.1D-21, 3.2D-20, r^2= 5.1D-07 + MO Center= -6.2D-18, -9.5D-18, -1.5D-18, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.035311 1 Cs pz 37 -0.516753 1 Cs pz - 32 0.280095 1 Cs px 40 0.247529 1 Cs pz - 33 -0.180528 1 Cs py 43 -0.140773 1 Cs pz - 35 -0.139803 1 Cs px 46 0.095828 1 Cs pz - 36 0.090106 1 Cs py 49 -0.074102 1 Cs pz - - Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -6.9D-20, -1.6D-19, -3.4D-20, r^2= 7.3D-07 + 33 0.903905 1 Cs py 32 0.587305 1 Cs px + 36 -0.451164 1 Cs py 35 -0.293141 1 Cs px + 39 0.216112 1 Cs py 34 0.144707 1 Cs pz + 38 0.140417 1 Cs px 42 -0.122905 1 Cs py + 45 0.083665 1 Cs py 41 -0.079857 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788633D+06 + MO Center= -8.9D-19, -1.4D-18, -6.7D-21, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.878793 1 Cs s 9 -1.436682 1 Cs s - 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 8 1.878792 1 Cs s 9 -1.436681 1 Cs s + 7 -1.410141 1 Cs s 10 0.972021 1 Cs s 11 -0.672383 1 Cs s 12 0.486557 1 Cs s 13 -0.363519 1 Cs s 14 0.276653 1 Cs s 15 -0.212710 1 Cs s 16 0.163685 1 Cs s - - Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= -1.5D-20, -2.7D-20, 3.1D-20, r^2= 1.6D-07 + + Vector 213 Occ=0.000000D+00 E= 9.114945D+06 + MO Center= 3.4D-22, 2.7D-20, 1.5D-20, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 7 1.394636 1 Cs s 6 -1.197367 1 Cs s 8 -0.999440 1 Cs s 9 0.641830 1 Cs s 10 -0.425947 1 Cs s 11 0.298544 1 Cs s - 12 -0.218585 1 Cs s 13 0.164423 1 Cs s - 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s - - Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 5.8D-21, 2.2D-21, 1.8D-20, r^2= 3.3D-08 + 12 -0.218586 1 Cs s 13 0.164423 1 Cs s + 5 -0.134477 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193160D+07 + MO Center= 1.1D-21, -4.6D-21, 4.2D-21, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.267698 1 Cs s 5 1.192455 1 Cs s - 7 0.720826 1 Cs s 8 -0.432172 1 Cs s - 9 0.271507 1 Cs s 10 -0.182206 1 Cs s - 4 0.161174 1 Cs s 11 0.129072 1 Cs s - 12 -0.095088 1 Cs s 13 0.071754 1 Cs s - - Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= 3.6D-21, 4.2D-21, 2.6D-22, r^2= 6.8D-09 + 6 -1.267627 1 Cs s 5 1.192288 1 Cs s + 7 0.720804 1 Cs s 8 -0.432161 1 Cs s + 9 0.271500 1 Cs s 10 -0.182201 1 Cs s + 4 0.161304 1 Cs s 11 0.129068 1 Cs s + 12 -0.095085 1 Cs s 13 0.071752 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.096510D+07 + MO Center= 1.9D-21, -4.8D-22, 5.8D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.309296 1 Cs s 4 -1.173129 1 Cs s - 6 -0.694800 1 Cs s 7 0.317162 1 Cs s - 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s - 9 0.116766 1 Cs s 10 -0.079017 1 Cs s - 11 0.056263 1 Cs s 2 -0.053589 1 Cs s - - Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -3.9D-22, 2.0D-21, -5.3D-22, r^2= 1.3D-09 + 5 1.308948 1 Cs s 4 -1.172444 1 Cs s + 6 -0.694732 1 Cs s 7 0.317145 1 Cs s + 8 -0.184630 1 Cs s 3 -0.172957 1 Cs s + 9 0.116759 1 Cs s 10 -0.079012 1 Cs s + 2 -0.056201 1 Cs s 11 0.056259 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.143757D+08 + MO Center= 3.1D-22, 3.0D-21, 5.8D-21, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.299719 1 Cs s 3 -1.104427 1 Cs s - 5 -0.718416 1 Cs s 6 0.305644 1 Cs s - 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s - 8 0.077995 1 Cs s 9 -0.049631 1 Cs s - 10 0.033727 1 Cs s 1 -0.033174 1 Cs s - - Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= -1.0D-22, -3.2D-22, 7.9D-23, r^2= 3.4D-10 + 4 1.291350 1 Cs s 3 -1.085827 1 Cs s + 5 -0.715917 1 Cs s 6 0.304819 1 Cs s + 2 -0.260082 1 Cs s 7 -0.133266 1 Cs s + 8 0.077791 1 Cs s 9 -0.049500 1 Cs s + 1 -0.039421 1 Cs s 10 0.033638 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.414431D+08 + MO Center= 5.9D-22, -1.0D-21, 3.3D-21, r^2= 3.5D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.422409 1 Cs s 2 -1.242480 1 Cs s - 4 -0.798905 1 Cs s 5 0.348898 1 Cs s - 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s - 7 0.061727 1 Cs s 8 -0.036196 1 Cs s - - Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -2.6D-22, -3.8D-22, -4.9D-22, r^2= 5.3D-11 + 3 1.439028 1 Cs s 2 -1.239554 1 Cs s + 4 -0.814795 1 Cs s 5 0.356529 1 Cs s + 6 -0.144339 1 Cs s 1 -0.118246 1 Cs s + 7 0.063044 1 Cs s 8 -0.036962 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 2.679770D+09 + MO Center= 1.4D-22, 6.5D-23, -1.6D-22, r^2= 5.1D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.377416 1 Cs s 2 -1.340065 1 Cs s - 3 0.697030 1 Cs s 4 -0.302199 1 Cs s - 5 0.126097 1 Cs s 6 -0.051417 1 Cs s - + 1 1.377366 1 Cs s 2 -1.340151 1 Cs s + 3 0.692379 1 Cs s 4 -0.298209 1 Cs s + 5 0.124146 1 Cs s 6 -0.050580 1 Cs s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 6 8 9 7 12 - overlap 1.000 1.000 0.748 0.723 0.632 1.000 0.839 0.741 0.669 0.618 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.951 0.971 0.977 1.000 0.985 0.982 0.988 0.913 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 14 11 12 15 16 17 18 23 20 - overlap 0.763 0.698 0.576 0.570 1.000 0.804 0.821 0.981 0.748 0.630 + beta 12 11 14 13 15 17 18 16 23 21 + overlap 0.981 0.958 0.799 0.733 1.000 0.845 0.897 0.945 0.682 0.771 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 21 22 24 27 26 25 29 28 31 - overlap 0.621 0.825 0.622 1.000 0.911 0.997 0.914 0.638 0.830 0.753 + beta 22 20 19 24 27 25 26 29 28 31 + overlap 0.924 0.704 0.696 1.000 0.859 0.958 0.826 0.638 0.830 0.597 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 30 33 36 34 34 37 41 39 40 - overlap 0.733 0.851 0.809 0.764 0.629 0.693 0.733 0.865 0.831 0.892 + beta 31 32 33 34 34 35 40 39 38 40 + overlap 0.685 0.805 0.809 0.664 0.580 0.821 0.656 0.715 0.647 0.643 alpha 41 42 43 44 45 46 47 48 49 50 - beta 38 42 44 45 43 48 50 46 49 47 - overlap 0.913 0.967 0.772 0.741 0.953 0.722 0.735 0.900 0.794 0.824 + beta 37 42 43 45 44 47 50 46 48 49 + overlap 0.867 0.967 0.809 0.808 0.903 0.702 0.879 0.911 0.671 0.880 alpha 51 52 53 54 55 56 57 58 59 60 - beta 54 52 56 57 57 53 55 58 60 61 - overlap 0.818 0.972 0.820 0.654 0.652 0.725 0.590 0.999 0.644 0.599 + beta 55 56 53 51 55 54 57 58 60 61 + overlap 0.511 0.613 0.578 0.615 0.628 0.782 0.723 0.999 0.600 0.742 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 60 65 64 66 68 67 73 67 - overlap 0.673 0.703 0.620 0.904 0.738 0.725 0.628 0.617 0.820 0.511 + beta 63 59 60 66 64 65 68 73 68 71 + overlap 0.839 0.926 0.735 0.734 0.782 0.948 0.647 0.681 0.582 0.778 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 70 71 80 76 78 80 77 75 74 - overlap 0.820 0.576 0.736 0.565 0.659 0.602 0.637 0.832 0.799 0.748 + beta 69 67 69 74 82 78 79 74 79 77 + overlap 0.646 0.731 0.574 0.645 0.707 0.513 0.539 0.490 0.633 0.691 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 91 92 93 91 94 90 85 - overlap 0.784 0.856 1.000 0.544 0.823 0.565 0.759 0.724 0.603 0.632 + beta 81 80 83 95 94 93 92 91 90 84 + overlap 0.619 0.823 1.000 0.756 0.586 0.824 0.744 0.851 0.744 0.606 alpha 91 92 93 94 95 96 97 98 99 100 - beta 84 86 87 89 88 97 96 98 103 99 - overlap 0.585 0.730 0.662 0.731 0.754 0.895 0.927 0.914 0.904 0.790 + beta 89 87 85 86 84 96 98 97 105 99 + overlap 0.760 0.537 0.735 0.759 0.721 0.867 0.868 0.951 0.666 0.817 alpha 101 102 103 104 105 106 107 108 109 110 - beta 104 105 102 100 105 107 108 111 112 109 - overlap 0.654 0.711 0.707 0.680 0.633 0.727 0.461 0.534 0.597 0.508 + beta 102 101 105 104 103 106 108 109 110 113 + overlap 0.704 0.669 0.529 0.625 0.604 0.888 0.803 0.814 0.725 0.768 alpha 111 112 113 114 115 116 117 118 119 120 - beta 112 113 109 108 118 116 117 119 115 120 - overlap 0.682 0.638 0.692 0.659 0.917 0.915 0.952 0.729 0.720 1.000 + beta 114 111 112 112 115 119 118 116 117 120 + overlap 0.619 0.642 0.594 0.657 0.837 0.922 0.925 0.797 0.778 1.000 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 123 122 125 124 126 127 124 129 132 - overlap 0.812 0.800 0.701 0.822 0.650 0.681 0.934 0.756 1.000 0.661 + beta 121 122 123 124 125 126 128 127 129 130 + overlap 0.904 0.908 0.913 0.689 0.946 0.761 0.767 0.679 1.000 0.858 alpha 131 132 133 134 135 136 137 138 139 140 - beta 131 130 137 134 135 136 133 138 140 139 - overlap 0.761 0.762 0.566 0.732 0.622 0.711 0.887 0.869 0.970 0.854 + beta 131 132 133 134 137 136 134 138 139 140 + overlap 0.981 0.874 0.789 0.642 0.762 0.757 0.598 0.934 0.997 0.935 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 143 142 144 145 146 149 147 148 150 - overlap 1.000 0.605 0.756 0.733 0.738 0.913 0.944 0.798 0.844 1.000 + beta 141 145 142 144 143 146 147 148 149 150 + overlap 1.000 0.704 0.960 0.977 0.702 0.887 0.930 0.997 0.930 1.000 alpha 151 152 153 154 155 156 157 158 159 160 - beta 154 151 153 152 153 157 158 156 161 160 - overlap 0.579 0.764 0.647 0.770 0.583 0.845 0.868 0.725 0.673 0.675 + beta 152 151 154 153 155 156 157 158 161 159 + overlap 0.942 0.941 0.992 0.937 0.892 0.876 0.956 0.913 0.674 0.808 alpha 161 162 163 164 165 166 167 168 169 170 - beta 159 159 162 164 166 165 167 172 171 168 - overlap 0.646 0.608 0.583 1.000 0.781 0.610 0.810 0.784 0.631 0.842 + beta 162 163 160 164 166 165 166 170 168 171 + overlap 0.806 0.606 0.714 1.000 0.666 0.889 0.743 0.843 0.947 0.928 alpha 171 172 173 174 175 176 177 178 179 180 - beta 169 170 173 175 174 176 178 181 180 179 - overlap 0.688 0.817 1.000 0.916 0.944 0.971 0.690 0.702 0.884 0.972 + beta 172 169 173 176 175 174 177 181 179 180 + overlap 0.970 0.811 1.000 0.823 0.665 0.754 0.754 0.755 0.855 0.698 alpha 181 182 183 184 185 186 187 188 189 190 - beta 177 182 183 184 185 186 190 188 189 187 - overlap 0.730 1.000 0.833 0.825 0.681 0.918 0.895 0.671 0.632 0.676 + beta 178 182 184 185 185 186 189 187 190 188 + overlap 0.709 1.000 0.773 0.752 0.658 0.716 0.655 0.655 0.769 0.755 alpha 191 192 193 194 195 196 197 198 199 200 - beta 191 194 192 193 195 198 196 197 199 200 - overlap 1.000 0.917 0.806 0.790 1.000 0.857 0.874 0.974 1.000 0.732 + beta 191 193 192 194 195 196 198 198 199 201 + overlap 1.000 0.827 0.956 0.787 1.000 0.929 0.697 0.711 1.000 0.646 alpha 201 202 203 204 205 206 207 208 209 210 - beta 200 201 203 204 207 205 206 208 211 209 - overlap 0.663 0.876 1.000 1.000 0.947 0.811 0.849 1.000 0.897 0.897 + beta 201 202 203 204 205 206 207 208 209 211 + overlap 0.755 0.784 1.000 1.000 0.809 0.636 0.778 1.000 0.824 0.828 alpha 211 212 213 214 215 216 217 218 beta 210 212 213 214 215 216 217 218 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + overlap 0.976 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7506 (Exact = 0.7500) + - - Task times cpu: 55.8s wall: 56.0s - - + Task times cpu: 18.5s wall: 18.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision sf 1(218,218), handle: -981 array 1 => double precision sf 1(218,218), handle: -980 - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 332 330 8280 2.90e+04 668 0 0 2543 -number of processes/call 1.10e+00 1.03e+00 1.31e+00 0.00e+00 0.00e+00 -bytes total: 8.20e+08 2.83e+08 2.54e+08 0.00e+00 0.00e+00 2.03e+04 -bytes remote: 1.61e+07 3.03e+06 1.90e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 26233248 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5130,45 +5125,65 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 52 + maximum number of blocks 21 56 current total bytes 0 0 - maximum total bytes 2447368 47050216 + maximum total bytes 2447384 47050200 maximum total K-bytes 2448 47051 maximum total M-bytes 3 48 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 55.8s wall: 56.0s + Total times cpu: 18.8s wall: 18.8s diff --git a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out index fe3f1d51f3..d32bcc7790 100644 --- a/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out +++ b/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.out @@ -1,4 +1,5 @@ - argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -73,15 +74,15 @@ task dft frequencies - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2017 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -106,20 +107,21 @@ task dft frequencies Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem - date = Wed Sep 13 11:26:26 2017 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 20:56:25 2026 - compiled = Wed_Sep_13_11:12:04_2017 - source = /home/edo/park/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29434 - ga revision = N/A - input = /home/edo/park/nwchem-6.8/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_bsse_d3_opt/dft_bsse_d3_opt.nw prefix = dft_bsse. data base = ./dft_bsse.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -127,10 +129,10 @@ task dft frequencies Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -479,7 +481,7 @@ task dft frequencies Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -519,7 +521,7 @@ task dft frequencies Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -534,15 +536,12 @@ task dft frequencies --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000001987119 - - DFT-D3 Model - s8 scale factor : -0.000001987119 - sr6 scale factor : Superposition of Atomic Density Guess ------------------------------------- @@ -574,10 +573,11 @@ task dft frequencies Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -586,37 +586,38 @@ task dft frequencies File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732416 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25864186 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3758279412 -8.60D+01 2.20D-02 4.19D-01 0.3 - d= 0,ls=0.0,diis 2 -76.3045498804 7.13D-02 1.19D-02 1.20D+00 0.3 - d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.4 - d= 0,ls=0.0,diis 4 -76.4199705892 -1.79D-03 1.98D-04 3.89D-04 0.4 - d= 0,ls=0.0,diis 5 -76.4200092709 -3.87D-05 1.76D-05 1.55D-06 0.5 - d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.5 + d= 0,ls=0.0,diis 1 -76.3758279413 -8.60D+01 2.20D-02 4.19D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3045498805 7.13D-02 1.19D-02 1.20D+00 0.3 + d= 0,ls=0.0,diis 3 -76.4181776768 -1.14D-01 1.51D-03 1.91D-02 0.3 + d= 0,ls=0.0,diis 4 -76.4199705893 -1.79D-03 1.98D-04 3.89D-04 0.3 + d= 0,ls=0.0,diis 5 -76.4200092710 -3.87D-05 1.76D-05 1.55D-06 0.3 + d= 0,ls=0.0,diis 6 -76.4200094048 -1.34D-07 4.21D-06 1.12D-07 0.4 - Total DFT energy = -76.420009404756 - One electron energy = -123.650516753851 - Coulomb energy = 46.952494833682 - Exchange-Corr. energy = -9.355455855408 + Total DFT energy = -76.420009404841 + One electron energy = -123.650516753837 + Coulomb energy = 46.952494833585 + Exchange-Corr. energy = -9.355455855410 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999167112 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -639,7 +640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 1.004694 2 O s Vector 2 Occ=2.000000D+00 E=-9.721681D-01 Symmetry=a' - MO Center= 1.2D-01, -3.7D-03, -4.3D-17, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.7D-03, -4.2D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440349 2 O s 12 0.303721 2 O s @@ -649,7 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.036824 3 H px 17 -0.035436 2 O px Vector 3 Occ=2.000000D+00 E=-4.849911D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, 4.5D-31, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, -7.9D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497815 2 O py 33 -0.376675 3 H s @@ -659,7 +660,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039761 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.674998D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, 2.3D-14, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, 3.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513951 2 O px 12 -0.377768 2 O s @@ -669,7 +670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081839 2 O py 2 0.075239 1 H s Vector 5 Occ=2.000000D+00 E=-2.719214D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, -3.5D-14, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, -4.3D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631588 2 O pz 19 0.411033 2 O pz @@ -678,7 +679,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027390 1 H pz Vector 6 Occ=0.000000D+00 E=-3.398904D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, 3.2D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, -6.3D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564751 1 H s 35 0.404861 3 H s @@ -688,7 +689,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.115999 2 O px 15 -0.083713 2 O py Vector 7 Occ=0.000000D+00 E= 2.242244D-02 Symmetry=a' - MO Center= 7.7D-01, -4.7D-03, -1.2D-15, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.7D-03, 1.2D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.614901 3 H s 3 2.475667 1 H s @@ -698,7 +699,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108631 2 O px 17 0.045132 2 O px Vector 8 Occ=0.000000D+00 E= 8.970562D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, -3.0D-16, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, -1.4D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.062843 2 O s 20 1.366701 2 O px @@ -708,7 +709,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253513 2 O s 14 -0.224073 2 O px Vector 9 Occ=0.000000D+00 E= 1.060236D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 3.8D-15, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 1.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270763 2 O pz 19 -0.269503 2 O pz @@ -716,7 +717,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106916 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217583D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, -7.6D-16, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, 3.2D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464685 2 O s 3 -1.291567 1 H s @@ -726,7 +727,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175145 2 O s 1 0.168024 1 H s Vector 11 Occ=0.000000D+00 E= 1.470387D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, 6.4D-16, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, -7.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967075 3 H s 3 -2.280919 1 H s @@ -736,7 +737,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327305 2 O px 2 -0.313298 1 H s Vector 12 Occ=0.000000D+00 E= 1.660399D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, -8.0D-16, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, -1.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639280 1 H s 21 -2.540860 2 O py @@ -746,7 +747,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274993 1 H py 1 0.207486 1 H s Vector 13 Occ=0.000000D+00 E= 2.260377D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, 3.3D-15, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, 1.9D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844519 2 O s 34 -2.123873 3 H s @@ -756,7 +757,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237080 3 H s 39 0.220232 3 H px Vector 14 Occ=0.000000D+00 E= 2.631160D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, 3.9D-15, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, 9.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213536 2 O s 34 -2.869805 3 H s @@ -766,7 +767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427245 2 O py 3 -0.372532 1 H s Vector 15 Occ=0.000000D+00 E= 2.663399D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, 7.3D-16, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, 4.7D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382553 1 H pz 41 -0.929870 3 H pz @@ -775,7 +776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026968 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950096D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, -1.0D-15, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, 1.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427648 3 H pz 22 -1.219193 2 O pz @@ -784,7 +785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384273D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, -1.4D-16, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, 1.4D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878281 3 H py 2 -2.054365 1 H s @@ -794,7 +795,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593447 3 H px 20 0.553271 2 O px Vector 18 Occ=0.000000D+00 E= 4.791263D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, 5.0D-16, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, -6.2D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903452 2 O s 2 4.867929 1 H s @@ -804,7 +805,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450658 2 O py 34 0.445380 3 H s Vector 19 Occ=0.000000D+00 E= 5.196739D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, -2.5D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, 6.0D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461473 3 H s 2 -8.345345 1 H s @@ -814,7 +815,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279987 1 H s 18 1.251234 2 O py Vector 20 Occ=0.000000D+00 E= 5.821479D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, -6.1D-16, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, -7.4D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984507 1 H s 34 -3.745602 3 H s @@ -824,7 +825,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585144 1 H s 1 -0.511293 1 H s Vector 21 Occ=0.000000D+00 E= 7.403815D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, 7.1D-17, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, 1.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990890 2 O s 2 -3.670270 1 H s @@ -834,7 +835,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438149 2 O py 8 0.424332 1 H py Vector 22 Occ=0.000000D+00 E= 8.703971D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, 6.1D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, 7.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030265 2 O d 1 22 -0.811602 2 O pz @@ -844,7 +845,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026913 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893778D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, -6.0D-15, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, -5.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420136 2 O s 2 -1.238357 1 H s @@ -854,7 +855,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455686 2 O s 20 -0.327418 2 O px Vector 24 Occ=0.000000D+00 E= 9.197492D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, 3.3D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, 5.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167095 2 O d -1 41 0.858061 3 H pz @@ -864,7 +865,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004434D+00 Symmetry=a' - MO Center= -9.0D-03, -7.6D-02, 1.2D-15, r^2= 2.2D+00 + MO Center= -9.0D-03, -7.6D-02, -1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313582 2 O s 34 -3.140805 3 H s @@ -874,7 +875,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577489 2 O px 18 0.526667 2 O py Vector 26 Occ=0.000000D+00 E= 1.149957D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, -4.7D-16, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, -3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671463 2 O pz 16 -0.941400 2 O pz @@ -883,7 +884,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046639 3 H pz 29 0.036666 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166154D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 3.9D-16, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 4.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.861071 3 H s 2 -4.813373 1 H s @@ -893,7 +894,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851573 2 O py 7 0.739160 1 H px Vector 28 Occ=0.000000D+00 E= 1.308942D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, -1.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256093 3 H s 2 -1.808359 1 H s @@ -903,7 +904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761911 2 O s 13 0.622224 2 O s Vector 29 Occ=0.000000D+00 E= 1.700605D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, 3.0D-16, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, 7.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111298 1 H pz 29 -0.807138 2 O d -1 @@ -913,7 +914,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057378 2 O pz 22 0.046165 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730182D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, 1.6D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, 2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040702 3 H s 2 -1.698898 1 H s @@ -923,7 +924,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744639 2 O d -2 33 0.675510 3 H s Vector 31 Occ=0.000000D+00 E= 1.848160D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 4.0D-16, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 3.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262176 3 H pz 19 -0.927721 2 O pz @@ -933,7 +934,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030642 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946976D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, -2.9D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, -3.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192272 2 O s 13 1.837794 2 O s @@ -943,7 +944,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718604 3 H px 28 -0.674110 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139298D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, -7.2D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, -4.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924246 1 H s 34 -1.722675 3 H s @@ -953,7 +954,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528223 2 O s 12 -0.496531 2 O s Vector 34 Occ=0.000000D+00 E= 2.302576D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, 3.7D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, -5.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186833 3 H s 2 -5.026113 1 H s @@ -963,7 +964,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457384 3 H px 17 -1.190040 2 O px Vector 35 Occ=0.000000D+00 E= 2.408349D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, -1.5D-17, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, -1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871742 2 O s 2 1.817084 1 H s @@ -973,7 +974,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753299 2 O d -2 10 0.700381 2 O s Vector 36 Occ=0.000000D+00 E= 2.634080D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, 2.0D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, 1.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528734 2 O s 13 4.327556 2 O s @@ -1003,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288140 3 H py 18 0.248320 2 O py Vector 39 Occ=0.000000D+00 E= 3.214839D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, 9.4D-16, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, 1.2D-15, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954725 2 O d -1 26 0.746668 2 O d 1 @@ -1013,7 +1014,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067100 1 H pz 19 0.043912 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516143D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, 1.2D-16, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, 1.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166786 2 O s 13 2.060064 2 O s @@ -1023,7 +1024,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810384 2 O py Vector 41 Occ=0.000000D+00 E= 3.895885D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, -7.8D-17, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, -7.9D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659247 3 H s 2 -2.426188 1 H s @@ -1058,14 +1059,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 1 0 -0.180779 -0.051490 -0.051490 -0.077800 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -3.754369 -3.547680 -3.547680 3.340991 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.754214 -2.877107 -2.877107 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -1091,7 +1092,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -1187,7 +1188,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.420009404756 + Total DFT energy = -76.420009404841 General Information @@ -1201,7 +1202,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1241,7 +1242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1279,15 +1280,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.11 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.7 +@ 0 -76.42000940 0.0D+00 0.13613 0.07932 0.00000 0.00000 0.5 @@ -1303,8 +1304,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch r3 3 2 0.87280 -0.13613 3 Bend a3 3 2 1 95.07000 -0.01697 - Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 3 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 1.00 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1348,7 +1349,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -1370,7 +1371,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -1388,7 +1389,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1403,16 +1404,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000006332622 - DFT-D3 Model - s8 scale factor : -0.000006332622 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -1431,12 +1429,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -1445,38 +1444,39 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4177728910 -8.52D+01 9.08D-03 9.82D-02 0.8 - d= 0,ls=0.0,diis 2 -76.4291679779 -1.14D-02 1.44D-03 3.15D-03 0.9 - d= 0,ls=0.0,diis 3 -76.4294637085 -2.96D-04 5.18D-04 9.60D-04 0.9 - d= 0,ls=0.0,diis 4 -76.4295895306 -1.26D-04 7.69D-05 1.66D-05 0.9 - d= 0,ls=0.0,diis 5 -76.4295894364 9.42D-08 4.10D-05 1.75D-05 1.0 - d= 0,ls=0.0,diis 6 -76.4295911322 -1.70D-06 2.61D-06 2.12D-08 1.0 - d= 0,ls=0.0,diis 7 -76.4295911352 -2.98D-09 2.62D-07 6.43D-10 1.0 + d= 0,ls=0.0,diis 1 -76.4177717477 -8.52D+01 9.08D-03 9.82D-02 0.5 + d= 0,ls=0.0,diis 2 -76.4291669547 -1.14D-02 1.44D-03 3.15D-03 0.5 + d= 0,ls=0.0,diis 3 -76.4294626704 -2.96D-04 5.18D-04 9.60D-04 0.6 + d= 0,ls=0.0,diis 4 -76.4295884902 -1.26D-04 7.70D-05 1.67D-05 0.6 + d= 0,ls=0.0,diis 5 -76.4295883973 9.29D-08 4.10D-05 1.76D-05 0.6 + d= 0,ls=0.0,diis 6 -76.4295900962 -1.70D-06 2.61D-06 2.12D-08 0.6 + d= 0,ls=0.0,diis 7 -76.4295900992 -2.98D-09 2.62D-07 6.43D-10 0.6 - Total DFT energy = -76.429591135202 - One electron energy = -122.175973550160 - Coulomb energy = 46.234185701971 - Exchange-Corr. energy = -9.268916894181 - Nuclear repulsion energy = 8.781119939790 + Total DFT energy = -76.429590099196 + One electron energy = -122.175969937399 + Coulomb energy = 46.234181671709 + Exchange-Corr. energy = -9.268915440601 + Nuclear repulsion energy = 8.781119939716 Dispersion correction = -0.000006332622 - Numeric. integr. density = 9.999999820984 + Numeric. integr. density = 9.999998851583 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -1498,395 +1498,395 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 10 1.004521 2 O s - Vector 2 Occ=2.000000D+00 E=-9.276963D-01 Symmetry=a' - MO Center= 5.5D-02, 7.7D-02, 5.5D-17, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.276964D-01 Symmetry=a' + MO Center= 5.5D-02, 7.7D-02, 1.9D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452994 2 O s 12 0.387553 2 O s - 1 0.219318 1 H s 33 0.180478 3 H s - 14 0.103569 2 O px 13 0.084463 2 O s - 34 -0.045244 3 H s 5 -0.041843 1 H py - 15 0.038857 2 O py 2 -0.034626 1 H s + 1 0.219319 1 H s 33 0.180478 3 H s + 14 0.103568 2 O px 13 0.084463 2 O s + 34 -0.045245 3 H s 5 -0.041842 1 H py + 15 0.038858 2 O py 2 -0.034626 1 H s - Vector 3 Occ=2.000000D+00 E=-4.745308D-01 Symmetry=a' - MO Center= 9.6D-02, 3.6D-02, -1.2D-16, r^2= 8.1D-01 + Vector 3 Occ=2.000000D+00 E=-4.745306D-01 Symmetry=a' + MO Center= 9.6D-02, 3.6D-02, -1.3D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496215 2 O py 1 0.363514 1 H s + 15 0.496215 2 O py 1 0.363515 1 H s 33 -0.352030 3 H s 18 0.153136 2 O py - 14 -0.121115 2 O px 2 0.117749 1 H s - 34 -0.112154 3 H s 17 -0.042886 2 O px - 36 0.038497 3 H px 28 -0.035411 2 O d -2 + 14 -0.121112 2 O px 2 0.117749 1 H s + 34 -0.112153 3 H s 17 -0.042886 2 O px + 36 0.038498 3 H px 28 -0.035411 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.452472D-01 Symmetry=a' - MO Center= -1.6D-01, -9.0D-03, -1.9D-16, r^2= 7.9D-01 + Vector 4 Occ=2.000000D+00 E=-3.452474D-01 Symmetry=a' + MO Center= -1.6D-01, -9.0D-03, -2.7D-17, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528940 2 O px 12 -0.325034 2 O s - 17 0.281305 2 O px 33 0.220062 3 H s - 1 0.213070 1 H s 11 -0.171428 2 O s - 15 0.133861 2 O py 13 -0.102432 2 O s - 34 0.081164 3 H s 2 0.075969 1 H s + 14 0.528941 2 O px 12 -0.325034 2 O s + 17 0.281306 2 O px 33 0.220064 3 H s + 1 0.213068 1 H s 11 -0.171428 2 O s + 15 0.133860 2 O py 13 -0.102432 2 O s + 34 0.081165 3 H s 2 0.075968 1 H s - Vector 5 Occ=2.000000D+00 E=-2.633722D-01 Symmetry=a" - MO Center= -8.5D-02, 2.1D-02, 1.6D-14, r^2= 7.4D-01 + Vector 5 Occ=2.000000D+00 E=-2.633723D-01 Symmetry=a" + MO Center= -8.5D-02, 2.1D-02, 1.8D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.632205 2 O pz 19 0.416773 2 O pz + 16 0.632205 2 O pz 19 0.416774 2 O pz 22 0.101150 2 O pz 6 0.028097 1 H pz - 9 0.028003 1 H pz 41 0.027160 3 H pz + 9 0.028003 1 H pz 41 0.027159 3 H pz 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169804D-02 Symmetry=a' - MO Center= 7.3D-01, 7.1D-02, -1.5D-14, r^2= 6.2D+00 + MO Center= 7.3D-01, 7.1D-02, -1.6D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505146 3 H s 3 0.390270 1 H s - 12 -0.279487 2 O s 34 0.278677 3 H s - 13 -0.245997 2 O s 2 0.210693 1 H s - 14 -0.193891 2 O px 17 -0.164741 2 O px - 11 -0.144836 2 O s 33 0.110132 3 H s + 35 0.505144 3 H s 3 0.390276 1 H s + 12 -0.279488 2 O s 34 0.278678 3 H s + 13 -0.246006 2 O s 2 0.210698 1 H s + 14 -0.193890 2 O px 17 -0.164741 2 O px + 11 -0.144836 2 O s 33 0.110131 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475908D-02 Symmetry=a' - MO Center= 6.4D-01, 4.4D-01, 1.5D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475867D-02 Symmetry=a' + MO Center= 6.4D-01, 4.4D-01, 1.3D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098117 1 H s 35 -1.976952 3 H s - 2 0.394300 1 H s 34 -0.373860 3 H s - 21 -0.367088 2 O py 15 -0.211861 2 O py - 18 -0.191412 2 O py 20 0.100429 2 O px - 13 -0.077567 2 O s 14 0.061699 2 O px + 3 2.098134 1 H s 35 -1.976976 3 H s + 2 0.394313 1 H s 34 -0.373872 3 H s + 21 -0.367103 2 O py 15 -0.211859 2 O py + 18 -0.191413 2 O py 20 0.100434 2 O px + 13 -0.077565 2 O s 14 0.061699 2 O px - Vector 8 Occ=0.000000D+00 E= 8.666290D-02 Symmetry=a' - MO Center= -3.4D-02, -4.6D-01, -3.3D-16, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666271D-02 Symmetry=a' + MO Center= -3.4D-02, -4.6D-01, 4.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855412 2 O s 35 -1.153287 3 H s - 20 1.110413 2 O px 2 -0.915603 1 H s - 34 -0.687752 3 H s 3 -0.558364 1 H s - 39 0.345587 3 H px 8 0.305255 1 H py - 21 0.280932 2 O py 14 -0.272219 2 O px + 13 2.855434 2 O s 35 -1.153269 3 H s + 20 1.110414 2 O px 2 -0.915608 1 H s + 34 -0.687761 3 H s 3 -0.558389 1 H s + 39 0.345587 3 H px 8 0.305260 1 H py + 21 0.280936 2 O py 14 -0.272218 2 O px Vector 9 Occ=0.000000D+00 E= 1.064163D-01 Symmetry=a" - MO Center= -2.4D-01, -4.2D-02, 1.6D-14, r^2= 5.9D+00 + MO Center= -2.4D-01, -4.2D-02, -9.8D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251337 2 O pz 19 -0.293682 2 O pz 16 -0.255073 2 O pz 9 -0.142462 1 H pz - 41 -0.105026 3 H pz 31 -0.028341 2 O d 1 + 41 -0.105027 3 H pz 31 -0.028341 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.102867D-01 Symmetry=a' - MO Center= 3.2D-01, -3.1D-01, -4.5D-15, r^2= 7.0D+00 + Vector 10 Occ=0.000000D+00 E= 1.102866D-01 Symmetry=a' + MO Center= 3.2D-01, -3.1D-01, 3.2D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188239 3 H s 20 1.042713 2 O px - 34 -0.764140 3 H s 2 -0.614728 1 H s - 3 -0.517945 1 H s 21 0.493978 2 O py - 39 -0.333274 3 H px 12 0.321727 2 O s - 33 -0.215400 3 H s 40 0.212829 3 H py + 35 1.188248 3 H s 20 1.042706 2 O px + 34 -0.764127 3 H s 2 -0.614730 1 H s + 3 -0.517953 1 H s 21 0.493987 2 O py + 39 -0.333279 3 H px 12 0.321726 2 O s + 33 -0.215400 3 H s 40 0.212831 3 H py - Vector 11 Occ=0.000000D+00 E= 1.237034D-01 Symmetry=a' - MO Center= 3.9D-01, 1.0D+00, -3.1D-16, r^2= 7.4D+00 + Vector 11 Occ=0.000000D+00 E= 1.237029D-01 Symmetry=a' + MO Center= 3.9D-01, 1.0D+00, -1.0D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206059 1 H s 35 -1.530249 3 H s - 13 -0.941567 2 O s 8 -0.630256 1 H py - 21 -0.473996 2 O py 20 0.401767 2 O px - 7 -0.387294 1 H px 39 0.320462 3 H px - 15 0.307516 2 O py 1 -0.217076 1 H s + 3 2.206071 1 H s 35 -1.530276 3 H s + 13 -0.941538 2 O s 8 -0.630258 1 H py + 21 -0.474025 2 O py 20 0.401791 2 O px + 7 -0.387296 1 H px 39 0.320469 3 H px + 15 0.307516 2 O py 1 -0.217075 1 H s - Vector 12 Occ=0.000000D+00 E= 1.635369D-01 Symmetry=a' - MO Center= -4.3D-01, -1.4D-01, 6.8D-16, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.635364D-01 Symmetry=a' + MO Center= -4.3D-01, -1.4D-01, -1.6D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.685885 2 O py 35 2.266970 3 H s - 3 -2.204592 1 H s 34 2.150736 3 H s - 2 -2.006496 1 H s 20 -0.805046 2 O px - 8 0.236331 1 H py 40 0.235308 3 H py - 18 0.216327 2 O py 39 -0.216866 3 H px + 21 2.685883 2 O py 35 2.266944 3 H s + 3 -2.204561 1 H s 34 2.150745 3 H s + 2 -2.006503 1 H s 20 -0.805044 2 O px + 8 0.236326 1 H py 40 0.235308 3 H py + 18 0.216331 2 O py 39 -0.216865 3 H px - Vector 13 Occ=0.000000D+00 E= 2.015198D-01 Symmetry=a' - MO Center= 1.3D-01, 6.5D-02, -6.1D-15, r^2= 5.1D+00 + Vector 13 Occ=0.000000D+00 E= 2.015197D-01 Symmetry=a' + MO Center= 1.3D-01, 6.5D-02, 1.5D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.718142 2 O s 2 -2.302641 1 H s - 34 -2.062708 3 H s 20 0.567537 2 O px - 7 0.524106 1 H px 39 0.494497 3 H px - 35 -0.459880 3 H s 3 -0.452636 1 H s - 40 0.334909 3 H py 17 0.222895 2 O px + 13 4.718147 2 O s 2 -2.302644 1 H s + 34 -2.062713 3 H s 20 0.567540 2 O px + 7 0.524106 1 H px 39 0.494496 3 H px + 35 -0.459878 3 H s 3 -0.452637 1 H s + 40 0.334907 3 H py 17 0.222897 2 O px Vector 14 Occ=0.000000D+00 E= 2.540921D-01 Symmetry=a" - MO Center= 5.3D-01, 4.8D-02, -6.5D-16, r^2= 3.9D+00 + MO Center= 5.3D-01, 4.8D-02, 2.5D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.141056 3 H pz 9 -0.961324 1 H pz - 22 -0.112566 2 O pz 29 0.063132 2 O d -1 + 41 1.141053 3 H pz 9 -0.961327 1 H pz + 22 -0.112563 2 O pz 29 0.063132 2 O d -1 24 -0.032852 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.652162D-01 Symmetry=a' - MO Center= -2.1D-02, 3.0D-02, -7.0D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.652161D-01 Symmetry=a' + MO Center= -2.1D-02, 3.0D-02, 1.2D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593542 2 O s 2 -2.432090 1 H s - 34 -2.144645 3 H s 20 1.895402 2 O px + 13 4.593536 2 O s 2 -2.432088 1 H s + 34 -2.144644 3 H s 20 1.895402 2 O px 7 -0.683803 1 H px 17 0.607963 2 O px - 21 0.605175 2 O py 40 -0.596221 3 H py - 39 -0.439715 3 H px 3 -0.428554 1 H s + 21 0.605174 2 O py 40 -0.596221 3 H py + 39 -0.439716 3 H px 3 -0.428554 1 H s - Vector 16 Occ=0.000000D+00 E= 2.945607D-01 Symmetry=a" - MO Center= 2.5D-01, 2.2D-01, -3.7D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.945606D-01 Symmetry=a" + MO Center= 2.5D-01, 2.2D-01, -8.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.265078 1 H pz 22 -1.268799 2 O pz - 41 1.024399 3 H pz 19 -0.519379 2 O pz + 9 1.265075 1 H pz 22 -1.268799 2 O pz + 41 1.024402 3 H pz 19 -0.519379 2 O pz 16 -0.158723 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.144405D-01 Symmetry=a' - MO Center= 3.9D-01, 1.8D-01, 3.5D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.144404D-01 Symmetry=a' + MO Center= 3.9D-01, 1.8D-01, -3.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.206599 2 O py 40 -1.900066 3 H py - 7 1.666328 1 H px 8 -1.358368 1 H py - 3 -1.012713 1 H s 35 1.007635 3 H s - 39 -0.726490 3 H px 20 -0.618485 2 O px - 18 0.245789 2 O py 34 -0.209033 3 H s + 21 2.206598 2 O py 40 -1.900065 3 H py + 7 1.666330 1 H px 8 -1.358361 1 H py + 3 -1.012711 1 H s 35 1.007630 3 H s + 39 -0.726489 3 H px 20 -0.618484 2 O px + 18 0.245791 2 O py 34 -0.209030 3 H s - Vector 18 Occ=0.000000D+00 E= 4.567816D-01 Symmetry=a' - MO Center= 9.4D-01, -7.7D-01, -5.4D-16, r^2= 3.9D+00 + Vector 18 Occ=0.000000D+00 E= 4.567818D-01 Symmetry=a' + MO Center= 9.4D-01, -7.7D-01, -2.3D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.893772 2 O s 34 -3.710197 3 H s - 39 1.987754 3 H px 12 1.869494 2 O s - 40 -1.717079 3 H py 35 -1.021727 3 H s - 17 0.501009 2 O px 7 0.442726 1 H px - 33 -0.435078 3 H s 20 0.405660 2 O px + 13 3.893794 2 O s 34 -3.710173 3 H s + 39 1.987747 3 H px 12 1.869506 2 O s + 40 -1.717063 3 H py 35 -1.021718 3 H s + 17 0.501011 2 O px 7 0.442730 1 H px + 33 -0.435076 3 H s 20 0.405660 2 O px - Vector 19 Occ=0.000000D+00 E= 4.860600D-01 Symmetry=a' - MO Center= 3.2D-01, 1.1D+00, -6.1D-16, r^2= 4.0D+00 + Vector 19 Occ=0.000000D+00 E= 4.860596D-01 Symmetry=a' + MO Center= 3.2D-01, 1.1D+00, -3.6D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.997989 1 H s 8 -3.302657 1 H py - 34 -3.230751 3 H s 13 -2.528797 2 O s - 40 -1.554056 3 H py 3 1.400220 1 H s - 21 -1.196280 2 O py 12 -1.187161 2 O s - 39 1.076933 3 H px 18 -1.041404 2 O py + 2 5.997987 1 H s 8 -3.302659 1 H py + 34 -3.230791 3 H s 13 -2.528756 2 O s + 40 -1.554077 3 H py 3 1.400213 1 H s + 21 -1.196277 2 O py 12 -1.187144 2 O s + 39 1.076950 3 H px 18 -1.041407 2 O py - Vector 20 Occ=0.000000D+00 E= 5.889883D-01 Symmetry=a' - MO Center= 8.6D-03, 4.5D-03, -9.1D-18, r^2= 4.2D+00 + Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' + MO Center= 8.6D-03, 4.5D-03, 3.3D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -6.476813 3 H s 2 6.070763 1 H s - 21 -2.291020 2 O py 8 -1.873133 1 H py - 40 -1.705573 3 H py 39 1.323115 3 H px - 18 -1.060813 2 O py 35 -0.884656 3 H s - 3 0.837768 1 H s 20 0.696605 2 O px + 34 -6.476804 3 H s 2 6.070761 1 H s + 21 -2.291017 2 O py 8 -1.873131 1 H py + 40 -1.705572 3 H py 39 1.323113 3 H px + 18 -1.060812 2 O py 35 -0.884652 3 H s + 3 0.837765 1 H s 20 0.696603 2 O px - Vector 21 Occ=0.000000D+00 E= 6.959533D-01 Symmetry=a' - MO Center= 2.7D-01, 1.3D-01, 2.9D-16, r^2= 3.3D+00 + Vector 21 Occ=0.000000D+00 E= 6.959532D-01 Symmetry=a' + MO Center= 2.7D-01, 1.3D-01, -1.3D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185593 2 O s 34 -4.191752 3 H s - 2 -4.090730 1 H s 20 1.478048 2 O px - 12 1.416316 2 O s 39 0.714282 3 H px + 13 6.185592 2 O s 34 -4.191754 3 H s + 2 -4.090727 1 H s 20 1.478048 2 O px + 12 1.416315 2 O s 39 0.714282 3 H px 1 0.596638 1 H s 33 0.582057 3 H s - 30 -0.571914 2 O d 0 8 0.452758 1 H py + 30 -0.571915 2 O d 0 8 0.452757 1 H py - Vector 22 Occ=0.000000D+00 E= 8.718327D-01 Symmetry=a" - MO Center= -4.0D-01, -6.0D-02, 5.4D-18, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.718325D-01 Symmetry=a" + MO Center= -4.0D-01, -6.0D-02, 8.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.054179 2 O d 1 22 -0.787425 2 O pz - 41 0.591808 3 H pz 9 0.578534 1 H pz - 29 -0.249198 2 O d -1 16 -0.243441 2 O pz - 19 0.077511 2 O pz 38 -0.025761 3 H pz + 41 0.591809 3 H pz 9 0.578534 1 H pz + 29 -0.249197 2 O d -1 16 -0.243442 2 O pz + 19 0.077512 2 O pz 38 -0.025761 3 H pz - Vector 23 Occ=0.000000D+00 E= 8.811064D-01 Symmetry=a' - MO Center= -3.9D-01, -6.5D-02, 1.5D-16, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.811061D-01 Symmetry=a' + MO Center= -3.9D-01, -6.5D-02, -3.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.871866 2 O s 32 -0.808750 2 O d 2 - 7 0.697428 1 H px 39 0.664749 3 H px - 34 -0.647806 3 H s 2 -0.597325 1 H s - 30 0.573615 2 O d 0 12 0.567067 2 O s - 20 -0.544984 2 O px 28 -0.451266 2 O d -2 + 13 0.871873 2 O s 32 -0.808749 2 O d 2 + 7 0.697428 1 H px 39 0.664748 3 H px + 34 -0.647807 3 H s 2 -0.597332 1 H s + 30 0.573615 2 O d 0 12 0.567068 2 O s + 20 -0.544983 2 O px 28 -0.451266 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.101687D-01 Symmetry=a" - MO Center= 3.7D-02, 1.3D-03, -1.3D-15, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.101686D-01 Symmetry=a" + MO Center= 3.7D-02, 1.3D-03, -9.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.154349 2 O d -1 9 -0.765342 1 H pz - 41 0.734916 3 H pz 31 0.282596 2 O d 1 + 29 1.154349 2 O d -1 9 -0.765343 1 H pz + 41 0.734915 3 H pz 31 0.282595 2 O d 1 38 -0.066687 3 H pz 6 0.054885 1 H pz 22 0.037738 2 O pz 16 0.033315 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006130D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, 2.9D-16, r^2= 2.0D+00 + MO Center= 1.2D-01, 1.0D-01, 3.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239907 2 O s 2 -2.469958 1 H s - 34 -2.264484 3 H s 12 1.353747 2 O s - 17 1.090694 2 O px 8 0.764855 1 H py - 20 0.725124 2 O px 40 -0.627652 3 H py - 32 0.581375 2 O d 2 33 0.547331 3 H s + 13 3.239907 2 O s 2 -2.469968 1 H s + 34 -2.264473 3 H s 12 1.353746 2 O s + 17 1.090694 2 O px 8 0.764859 1 H py + 20 0.725124 2 O px 40 -0.627650 3 H py + 32 0.581376 2 O d 2 33 0.547331 3 H s Vector 26 Occ=0.000000D+00 E= 1.134018D+00 Symmetry=a" - MO Center= 1.8D-01, 1.3D-01, 2.0D-16, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.3D-01, 4.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569733 2 O pz 16 -0.944187 2 O pz - 9 -0.649357 1 H pz 41 -0.551995 3 H pz - 31 -0.383803 2 O d 1 29 0.164270 2 O d -1 + 9 -0.649357 1 H pz 41 -0.551996 3 H pz + 31 -0.383804 2 O d 1 29 0.164269 2 O d -1 22 0.132838 2 O pz 38 0.050821 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160600D+00 Symmetry=a' - MO Center= -2.3D-01, -1.8D-01, 1.4D-16, r^2= 2.0D+00 + MO Center= -2.3D-01, -1.8D-01, -1.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.583258 1 H s 34 -3.729735 3 H s - 18 -1.919353 2 O py 8 -1.512972 1 H py - 39 1.340736 3 H px 21 -0.986253 2 O py - 40 -0.848666 3 H py 13 -0.827098 2 O s - 7 -0.707489 1 H px 28 0.682480 2 O d -2 + 2 4.583252 1 H s 34 -3.729734 3 H s + 18 -1.919351 2 O py 8 -1.512970 1 H py + 39 1.340734 3 H px 21 -0.986251 2 O py + 40 -0.848666 3 H py 13 -0.827097 2 O s + 7 -0.707488 1 H px 28 0.682481 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.253808D+00 Symmetry=a' - MO Center= -3.1D-01, 1.0D-01, 8.7D-16, r^2= 1.8D+00 + MO Center= -3.1D-01, 1.0D-01, 6.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.782940 2 O s 17 1.623955 2 O px - 34 -1.511304 3 H s 1 -0.905116 1 H s - 30 -0.729293 2 O d 0 33 -0.686701 3 H s + 13 1.782935 2 O s 17 1.623954 2 O px + 34 -1.511306 3 H s 1 -0.905117 1 H s + 30 -0.729293 2 O d 0 33 -0.686700 3 H s 14 -0.677060 2 O px 11 0.507140 2 O s - 2 0.489139 1 H s 8 -0.400568 1 H py + 2 0.489148 1 H s 8 -0.400570 1 H py Vector 29 Occ=0.000000D+00 E= 1.653288D+00 Symmetry=a' - MO Center= 3.3D-01, 6.9D-02, -3.7D-16, r^2= 1.8D+00 + MO Center= 3.3D-01, 6.9D-02, 3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.019511 2 O py 2 -0.808583 1 H s - 34 0.778438 3 H s 7 0.757215 1 H px - 4 -0.732761 1 H px 18 0.690691 2 O py + 21 1.019511 2 O py 2 -0.808584 1 H s + 34 0.778438 3 H s 7 0.757216 1 H px + 4 -0.732763 1 H px 18 0.690692 2 O py 37 0.669685 3 H py 39 -0.574109 3 H px 28 0.523978 2 O d -2 40 -0.515987 3 H py Vector 30 Occ=0.000000D+00 E= 1.674157D+00 Symmetry=a" - MO Center= 3.3D-01, -9.7D-02, 6.9D-16, r^2= 1.5D+00 + MO Center= 3.3D-01, -9.7D-02, 3.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049615 3 H pz 6 -0.771527 1 H pz - 29 0.768704 2 O d -1 31 0.284021 2 O d 1 - 41 -0.165738 3 H pz 19 -0.088779 2 O pz + 38 1.049614 3 H pz 6 -0.771528 1 H pz + 29 0.768705 2 O d -1 31 0.284020 2 O d 1 + 41 -0.165738 3 H pz 19 -0.088777 2 O pz 9 0.086019 1 H pz 24 -0.068013 2 O d -1 - 22 0.048722 2 O pz 16 0.037621 2 O pz + 22 0.048722 2 O pz 16 0.037620 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771473D+00 Symmetry=a" - MO Center= 3.5D-01, 3.1D-01, 1.0D-16, r^2= 1.4D+00 + MO Center= 3.5D-01, 3.1D-01, 1.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117194 1 H pz 38 0.792563 3 H pz - 19 -0.732216 2 O pz 31 0.593884 2 O d 1 - 29 -0.333706 2 O d -1 22 0.200219 2 O pz - 41 -0.122269 3 H pz 9 -0.113328 1 H pz + 6 1.117193 1 H pz 38 0.792565 3 H pz + 19 -0.732216 2 O pz 31 0.593885 2 O d 1 + 29 -0.333704 2 O d -1 22 0.200219 2 O pz + 41 -0.122270 3 H pz 9 -0.113328 1 H pz 26 -0.057162 2 O d 1 16 0.041574 2 O pz - Vector 32 Occ=0.000000D+00 E= 1.970552D+00 Symmetry=a' - MO Center= 5.0D-01, -3.2D-01, 5.8D-16, r^2= 1.2D+00 + Vector 32 Occ=0.000000D+00 E= 1.970553D+00 Symmetry=a' + MO Center= 5.0D-01, -3.2D-01, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.920182 3 H s 2 -1.427631 1 H s - 18 1.300531 2 O py 40 0.946694 3 H py - 39 -0.915413 3 H px 8 0.785442 1 H py - 15 -0.741529 2 O py 37 -0.724900 3 H py - 12 -0.561425 2 O s 36 0.558244 3 H px + 34 1.920177 3 H s 2 -1.427636 1 H s + 18 1.300531 2 O py 40 0.946693 3 H py + 39 -0.915412 3 H px 8 0.785443 1 H py + 15 -0.741530 2 O py 37 -0.724897 3 H py + 12 -0.561417 2 O s 36 0.558246 3 H px Vector 33 Occ=0.000000D+00 E= 2.034898D+00 Symmetry=a' - MO Center= 2.2D-01, 1.4D-01, 5.0D-16, r^2= 1.7D+00 + MO Center= 2.2D-01, 1.4D-01, -4.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.509756 2 O s 32 -1.165318 2 O d 2 - 13 1.138914 2 O s 4 1.064667 1 H px - 2 -1.010360 1 H s 34 -0.847294 3 H s - 36 0.755497 3 H px 37 0.748666 3 H py - 28 -0.743704 2 O d -2 11 -0.597856 2 O s + 12 1.509757 2 O s 32 -1.165319 2 O d 2 + 13 1.138914 2 O s 4 1.064666 1 H px + 2 -1.010359 1 H s 34 -0.847295 3 H s + 36 0.755496 3 H px 37 0.748669 3 H py + 28 -0.743703 2 O d -2 11 -0.597857 2 O s Vector 34 Occ=0.000000D+00 E= 2.144729D+00 Symmetry=a' - MO Center= 2.9D-01, 5.2D-01, 6.0D-17, r^2= 1.3D+00 + MO Center= 2.9D-01, 5.2D-01, 4.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.819805 1 H s 12 -1.491428 2 O s - 11 1.317307 2 O s 8 -1.145054 1 H py - 13 -0.966967 2 O s 18 -0.904649 2 O py - 5 0.826383 1 H py 36 0.572801 3 H px - 10 0.569032 2 O s 33 -0.509417 3 H s + 2 1.819811 1 H s 12 -1.491428 2 O s + 11 1.317307 2 O s 8 -1.145056 1 H py + 13 -0.966967 2 O s 18 -0.904655 2 O py + 5 0.826383 1 H py 36 0.572802 3 H px + 10 0.569032 2 O s 33 -0.509420 3 H s Vector 35 Occ=0.000000D+00 E= 2.333673D+00 Symmetry=a' - MO Center= 1.8D-01, 1.3D-01, 3.1D-16, r^2= 1.8D+00 + MO Center= 1.8D-01, 1.3D-01, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530630 1 H s 34 -4.259524 3 H s - 18 -3.824673 2 O py 1 2.246092 1 H s - 33 -2.076533 3 H s 28 -1.756761 2 O d -2 - 8 -1.449439 1 H py 21 -1.198241 2 O py - 40 -1.167096 3 H py 32 1.091667 2 O d 2 + 2 4.530631 1 H s 34 -4.259520 3 H s + 18 -3.824673 2 O py 1 2.246095 1 H s + 33 -2.076530 3 H s 28 -1.756761 2 O d -2 + 8 -1.449437 1 H py 21 -1.198240 2 O py + 40 -1.167096 3 H py 32 1.091666 2 O d 2 Vector 36 Occ=0.000000D+00 E= 2.581563D+00 Symmetry=a' - MO Center= 1.3D-01, 5.7D-02, 1.9D-16, r^2= 1.7D+00 + MO Center= 1.3D-01, 5.7D-02, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.668635 2 O s 13 4.486359 2 O s - 2 -3.261775 1 H s 34 -3.254588 3 H s - 17 2.338644 2 O px 11 -1.617589 2 O s - 33 -1.543569 3 H s 1 -1.534407 1 H s - 30 -1.002375 2 O d 0 5 0.880550 1 H py + 12 5.668635 2 O s 13 4.486358 2 O s + 2 -3.261763 1 H s 34 -3.254600 3 H s + 17 2.338647 2 O px 11 -1.617590 2 O s + 33 -1.543574 3 H s 1 -1.534401 1 H s + 30 -1.002375 2 O d 0 5 0.880548 1 H py - Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" - MO Center= -1.4D-01, 2.1D-03, -3.6D-16, r^2= 7.5D-01 + Vector 37 Occ=0.000000D+00 E= 3.171852D+00 Symmetry=a" + MO Center= -1.4D-01, 2.1D-03, -7.3D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.191860 2 O d 1 31 -0.709863 2 O d 1 - 41 -0.361725 3 H pz 22 0.301619 2 O pz - 9 -0.226647 1 H pz 19 0.166580 2 O pz + 26 1.191860 2 O d 1 31 -0.709864 2 O d 1 + 41 -0.361726 3 H pz 22 0.301618 2 O pz + 9 -0.226646 1 H pz 19 0.166580 2 O pz 38 0.090472 3 H pz 6 0.066968 1 H pz 16 -0.039284 2 O pz - Vector 38 Occ=0.000000D+00 E= 3.181426D+00 Symmetry=a' - MO Center= -1.5D-01, 9.9D-03, -3.4D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.181425D+00 Symmetry=a' + MO Center= -1.5D-01, 9.9D-03, -3.5D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.947733 2 O d 2 32 -0.581954 2 O d 2 - 12 0.547057 2 O s 23 0.536372 2 O d -2 - 25 -0.502421 2 O d 0 28 -0.354531 2 O d -2 + 12 0.547058 2 O s 23 0.536373 2 O d -2 + 25 -0.502420 2 O d 0 28 -0.354531 2 O d -2 7 0.342151 1 H px 39 0.297912 3 H px - 20 -0.259924 2 O px 30 0.238040 2 O d 0 + 20 -0.259924 2 O px 30 0.238039 2 O d 0 - Vector 39 Occ=0.000000D+00 E= 3.194086D+00 Symmetry=a" - MO Center= -1.0D-01, 2.5D-02, 2.7D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.194085D+00 Symmetry=a" + MO Center= -1.0D-01, 2.5D-02, 3.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.202071 2 O d -1 29 -0.727963 2 O d -1 - 9 0.399545 1 H pz 41 -0.228714 3 H pz - 6 -0.142902 1 H pz 22 -0.089306 2 O pz + 9 0.399545 1 H pz 41 -0.228713 3 H pz + 6 -0.142902 1 H pz 22 -0.089307 2 O pz 38 0.061699 3 H pz 19 -0.041283 2 O pz - 31 -0.025777 2 O d 1 + 31 -0.025775 2 O d 1 Vector 40 Occ=0.000000D+00 E= 3.453502D+00 Symmetry=a' - MO Center= -2.6D-03, -7.8D-04, 1.2D-16, r^2= 8.6D-01 + MO Center= -2.6D-03, -7.8D-04, 1.3D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.084607 2 O s 13 1.354550 2 O s - 17 1.319646 2 O px 34 -1.210954 3 H s - 33 -1.117475 3 H s 2 -1.081804 1 H s - 25 -1.053061 2 O d 0 1 -0.936499 1 H s - 36 0.677419 3 H px 5 0.623728 1 H py + 12 3.084609 2 O s 13 1.354550 2 O s + 17 1.319644 2 O px 34 -1.210944 3 H s + 33 -1.117471 3 H s 2 -1.081815 1 H s + 25 -1.053062 2 O d 0 1 -0.936506 1 H s + 36 0.677417 3 H px 5 0.623732 1 H py Vector 41 Occ=0.000000D+00 E= 3.699520D+00 Symmetry=a' - MO Center= -5.3D-02, 7.2D-02, -1.6D-16, r^2= 8.8D-01 + MO Center= -5.3D-02, 7.2D-02, -1.7D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.452048 1 H s 18 -2.191703 2 O py - 1 1.639707 1 H s 34 -1.630001 3 H s - 23 -1.065676 2 O d -2 12 -0.984765 2 O s - 5 -0.949360 1 H py 33 -0.918985 3 H s - 8 -0.810696 1 H py 27 0.721889 2 O d 2 + 1 1.639704 1 H s 34 -1.630002 3 H s + 23 -1.065678 2 O d -2 12 -0.984759 2 O s + 5 -0.949358 1 H py 33 -0.918989 3 H s + 8 -0.810696 1 H py 27 0.721888 2 O d 2 center of mass @@ -1895,9 +1895,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.283643095622 0.676068205162 0.000000000000 - 0.676068205162 2.659291299904 0.000000000000 - 0.000000000000 0.000000000000 6.942934395527 + 4.283643095712 0.676068205130 0.000000000000 + 0.676068205130 2.659291299923 0.000000000000 + 0.000000000000 0.000000000000 6.942934395635 Multipole analysis of the density --------------------------------- @@ -1906,22 +1906,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.691777 0.426264 0.426264 -0.160752 - 1 0 1 0 0.166720 -0.253360 -0.253360 0.673440 + 1 1 0 0 0.691775 0.426264 0.426264 -0.160752 + 1 0 1 0 0.166724 -0.253358 -0.253358 0.673440 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.771894 -3.592641 -3.592641 2.413389 - 2 1 1 0 -0.379754 0.176605 0.176605 -0.732963 + 2 2 0 0 -4.771897 -3.592643 -3.592643 2.413389 + 2 1 1 0 -0.379748 0.176607 0.176607 -0.732963 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.466005 -3.875091 -3.875091 4.284177 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.928791 -2.964396 -2.964396 0.000000 + 2 0 2 0 -3.466004 -3.875091 -3.875091 4.284177 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.928790 -2.964395 -2.964395 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429591 mode=downhill + step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429590 mode=downhill new step= 0.63 predicted energy= -76.434555 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1941,9 +1941,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.27193747 0.87523904 0.00000000 - 2 O 8.0000 -0.12594515 -0.01016320 0.00000000 - 3 H 1.0000 0.67100251 -0.56839754 0.00000000 + 1 H 1.0000 0.27193830 0.87523762 0.00000000 + 2 O 8.0000 -0.12594496 -0.01016411 0.00000000 + 3 H 1.0000 0.67100149 -0.56839521 0.00000000 Atomic Mass ----------- @@ -1952,13 +1952,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0653754932 + Effective nuclear repulsion energy (a.u.) 9.0653900719 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1221163709 0.4262010545 0.0000000000 + -0.1221139303 0.4261890062 0.0000000000 Symmetry information -------------------- @@ -2009,7 +2009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2031,7 +2031,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2049,7 +2049,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2064,16 +2064,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004139493 - DFT-D3 Model - s8 scale factor : -0.000004139579 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -2092,12 +2089,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -2106,37 +2104,38 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4317316113 -8.55D+01 2.97D-03 1.07D-02 1.1 - d= 0,ls=0.0,diis 2 -76.4328054568 -1.07D-03 7.40D-04 1.01D-03 1.2 - d= 0,ls=0.0,diis 3 -76.4327736882 3.18D-05 4.08D-04 1.45D-03 1.2 - d= 0,ls=0.0,diis 4 -76.4329054521 -1.32D-04 8.98D-05 5.03D-05 1.2 - d= 0,ls=0.0,diis 5 -76.4329106100 -5.16D-06 9.00D-06 3.27D-07 1.2 - d= 0,ls=0.0,diis 6 -76.4329106476 -3.76D-08 9.91D-07 7.29D-09 1.3 + d= 0,ls=0.0,diis 1 -76.4317327862 -8.55D+01 2.97D-03 1.07D-02 0.7 + d= 0,ls=0.0,diis 2 -76.4328067738 -1.07D-03 7.40D-04 1.01D-03 0.7 + d= 0,ls=0.0,diis 3 -76.4327749716 3.18D-05 4.08D-04 1.45D-03 0.7 + d= 0,ls=0.0,diis 4 -76.4329068074 -1.32D-04 8.98D-05 5.03D-05 0.8 + d= 0,ls=0.0,diis 5 -76.4329119650 -5.16D-06 9.00D-06 3.27D-07 0.8 + d= 0,ls=0.0,diis 6 -76.4329120026 -3.76D-08 9.92D-07 7.30D-09 0.8 - Total DFT energy = -76.432910647585 - One electron energy = -122.678307340574 - Coulomb energy = 46.477950704859 - Exchange-Corr. energy = -9.297925365486 - Nuclear repulsion energy = 9.065375493195 + Total DFT energy = -76.432912002622 + One electron energy = -122.678336023664 + Coulomb energy = 46.477966644892 + Exchange-Corr. energy = -9.297928556250 + Nuclear repulsion energy = 9.065390071893 - Dispersion correction = -0.000004139579 + Dispersion correction = -0.000004139493 - Numeric. integr. density = 9.999998866176 + Numeric. integr. density = 10.000000310081 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2158,403 +2157,403 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 10 1.004548 2 O s - Vector 2 Occ=2.000000D+00 E=-9.417310D-01 Symmetry=a' - MO Center= 7.6D-02, 4.6D-02, 9.5D-32, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417323D-01 Symmetry=a' + MO Center= 7.6D-02, 4.6D-02, -5.5D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449313 2 O s 12 0.360506 2 O s - 1 0.217601 1 H s 33 0.215943 3 H s - 14 0.113658 2 O px 13 0.077310 2 O s - 5 -0.042494 1 H py 34 -0.037465 3 H s - 2 -0.037004 1 H s 15 0.031786 2 O py + 11 0.449313 2 O s 12 0.360504 2 O s + 1 0.217601 1 H s 33 0.215945 3 H s + 14 0.113659 2 O px 13 0.077309 2 O s + 5 -0.042494 1 H py 34 -0.037464 3 H s + 2 -0.037003 1 H s 15 0.031786 2 O py - Vector 3 Occ=2.000000D+00 E=-4.788205D-01 Symmetry=a' - MO Center= 8.9D-02, 4.8D-02, -8.1D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.788209D-01 Symmetry=a' + MO Center= 8.9D-02, 4.8D-02, -7.9D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497328 2 O py 1 0.363861 1 H s - 33 -0.363447 3 H s 18 0.146396 2 O py - 14 -0.136531 2 O px 2 0.125571 1 H s - 34 -0.125347 3 H s 17 -0.040398 2 O px + 33 -0.363448 3 H s 18 0.146396 2 O py + 14 -0.136532 2 O px 2 0.125571 1 H s + 34 -0.125348 3 H s 17 -0.040398 2 O px 36 0.039227 3 H px 28 -0.037297 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.533958D-01 Symmetry=a' - MO Center= -1.8D-01, -2.4D-02, -1.5D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.533961D-01 Symmetry=a' + MO Center= -1.8D-01, -2.4D-02, -5.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.524123 2 O px 12 -0.345655 2 O s - 17 0.266857 2 O px 1 0.220273 1 H s + 14 0.524123 2 O px 12 -0.345656 2 O s + 17 0.266856 2 O px 1 0.220273 1 H s 33 0.220584 3 H s 11 -0.179069 2 O s - 15 0.144084 2 O py 13 -0.107511 2 O s + 15 0.144084 2 O py 13 -0.107512 2 O s 2 0.075034 1 H s 34 0.075327 3 H s - Vector 5 Occ=2.000000D+00 E=-2.664013D-01 Symmetry=a" - MO Center= -8.0D-02, 2.5D-03, 1.3D-15, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.664010D-01 Symmetry=a" + MO Center= -8.0D-02, 2.5D-03, -2.3D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631895 2 O pz 19 0.415192 2 O pz - 22 0.099038 2 O pz 6 0.028284 1 H pz + 22 0.099039 2 O pz 6 0.028284 1 H pz 38 0.028189 3 H pz 9 0.027693 1 H pz - 41 0.027656 3 H pz + 41 0.027657 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.772640D-02 Symmetry=a' - MO Center= 7.4D-01, 2.2D-01, -2.4D-16, r^2= 6.4D+00 + Vector 6 Occ=0.000000D+00 E=-3.772653D-02 Symmetry=a' + MO Center= 7.4D-01, 2.2D-01, -1.2D-15, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.471627 3 H s 3 0.467091 1 H s - 12 -0.268457 2 O s 13 -0.255881 2 O s - 34 0.228293 3 H s 2 0.225824 1 H s - 14 -0.169857 2 O px 17 -0.145602 2 O px - 11 -0.138743 2 O s 33 0.070654 3 H s + 35 0.471626 3 H s 3 0.467096 1 H s + 12 -0.268457 2 O s 13 -0.255888 2 O s + 34 0.228293 3 H s 2 0.225827 1 H s + 14 -0.169856 2 O px 17 -0.145601 2 O px + 11 -0.138743 2 O s 33 0.070652 3 H s - Vector 7 Occ=0.000000D+00 E= 1.796174D-02 Symmetry=a' - MO Center= 7.1D-01, 2.3D-01, -8.9D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796132D-02 Symmetry=a' + MO Center= 7.1D-01, 2.3D-01, -8.0D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.227236 1 H s 35 -2.222853 3 H s - 2 0.395628 1 H s 34 -0.394702 3 H s - 21 -0.378808 2 O py 15 -0.194573 2 O py - 18 -0.182001 2 O py 20 0.104491 2 O px - 14 0.053842 2 O px 17 0.050199 2 O px + 3 2.227262 1 H s 35 -2.222884 3 H s + 2 0.395643 1 H s 34 -0.394718 3 H s + 21 -0.378824 2 O py 15 -0.194571 2 O py + 18 -0.182003 2 O py 20 0.104496 2 O px + 14 0.053841 2 O px 17 0.050199 2 O px - Vector 8 Occ=0.000000D+00 E= 8.930809D-02 Symmetry=a' - MO Center= -3.3D-01, -8.1D-02, 2.7D-15, r^2= 9.6D+00 + Vector 8 Occ=0.000000D+00 E= 8.930773D-02 Symmetry=a' + MO Center= -3.3D-01, -8.1D-02, -6.0D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.019612 2 O s 20 1.294150 2 O px - 2 -0.983522 1 H s 34 -0.974657 3 H s - 35 -0.816784 3 H s 3 -0.800657 1 H s - 21 0.356950 2 O py 8 0.306859 1 H py - 39 0.286226 3 H px 14 -0.253873 2 O px + 13 3.019637 2 O s 20 1.294147 2 O px + 2 -0.983524 1 H s 34 -0.974669 3 H s + 35 -0.816779 3 H s 3 -0.800673 1 H s + 21 0.356950 2 O py 8 0.306863 1 H py + 39 0.286227 3 H px 14 -0.253872 2 O px Vector 9 Occ=0.000000D+00 E= 1.063205D-01 Symmetry=a" - MO Center= -2.5D-01, -4.5D-02, -3.8D-15, r^2= 5.9D+00 + MO Center= -2.5D-01, -4.5D-02, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.258822 2 O pz 19 -0.286140 2 O pz - 16 -0.253430 2 O pz 9 -0.130958 1 H pz - 41 -0.129364 3 H pz 31 -0.031161 2 O d 1 + 22 1.258823 2 O pz 19 -0.286140 2 O pz + 16 -0.253430 2 O pz 9 -0.130957 1 H pz + 41 -0.129365 3 H pz 31 -0.031161 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.177856D-01 Symmetry=a' - MO Center= 3.1D-01, 7.6D-02, 3.7D-15, r^2= 7.8D+00 + MO Center= 3.1D-01, 7.6D-02, -9.2D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.128754 2 O s 20 -0.888923 2 O px - 35 -0.628584 3 H s 3 -0.548758 1 H s - 34 0.352292 3 H s 2 0.344484 1 H s - 8 0.317578 1 H py 39 0.314165 3 H px - 12 -0.276073 2 O s 21 -0.254827 2 O py + 13 1.128762 2 O s 20 -0.888930 2 O px + 35 -0.628534 3 H s 3 -0.548802 1 H s + 34 0.352281 3 H s 2 0.344482 1 H s + 8 0.317588 1 H py 39 0.314156 3 H px + 12 -0.276071 2 O s 21 -0.254818 2 O py - Vector 11 Occ=0.000000D+00 E= 1.294797D-01 Symmetry=a' - MO Center= 6.8D-01, 2.6D-01, 2.6D-17, r^2= 7.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.294796D-01 Symmetry=a' + MO Center= 6.8D-01, 2.6D-01, 4.3D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.185833 1 H s 35 -2.153095 3 H s - 21 -0.643756 2 O py 39 0.562225 3 H px - 8 -0.537762 1 H py 7 -0.354306 1 H px - 15 0.339240 2 O py 40 -0.270584 3 H py - 20 0.186801 2 O px 1 -0.184618 1 H s + 3 2.185850 1 H s 35 -2.153151 3 H s + 21 -0.643808 2 O py 39 0.562244 3 H px + 8 -0.537762 1 H py 7 -0.354304 1 H px + 15 0.339241 2 O py 40 -0.270595 3 H py + 20 0.186806 2 O px 1 -0.184613 1 H s - Vector 12 Occ=0.000000D+00 E= 1.639361D-01 Symmetry=a' - MO Center= -4.5D-01, -1.0D-01, 6.7D-16, r^2= 8.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.639355D-01 Symmetry=a' + MO Center= -4.5D-01, -1.0D-01, 3.3D-19, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.685031 2 O py 3 -2.317362 1 H s - 35 2.320848 3 H s 2 -2.200095 1 H s - 34 2.208328 3 H s 20 -0.743898 2 O px - 8 0.274535 1 H py 18 0.237367 2 O py - 40 0.206771 3 H py 39 -0.196050 3 H px + 21 2.685023 2 O py 3 -2.317327 1 H s + 35 2.320809 3 H s 2 -2.200112 1 H s + 34 2.208336 3 H s 20 -0.743893 2 O px + 8 0.274531 1 H py 18 0.237372 2 O py + 40 0.206767 3 H py 39 -0.196043 3 H px - Vector 13 Occ=0.000000D+00 E= 2.091408D-01 Symmetry=a' - MO Center= 1.8D-01, 7.5D-02, -1.7D-15, r^2= 4.8D+00 + Vector 13 Occ=0.000000D+00 E= 2.091412D-01 Symmetry=a' + MO Center= 1.8D-01, 7.5D-02, 9.2D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.592939 2 O s 2 -2.216689 1 H s - 34 -2.207090 3 H s 20 0.601900 2 O px - 7 0.577623 1 H px 40 0.432515 3 H py - 39 0.418719 3 H px 3 -0.403759 1 H s - 35 -0.404567 3 H s 17 0.210701 2 O px + 13 4.592936 2 O s 2 -2.216688 1 H s + 34 -2.207100 3 H s 20 0.601903 2 O px + 7 0.577625 1 H px 40 0.432519 3 H py + 39 0.418714 3 H px 3 -0.403757 1 H s + 35 -0.404563 3 H s 17 0.210701 2 O px - Vector 14 Occ=0.000000D+00 E= 2.592984D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 2.2D-16, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.592986D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 1.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107489 3 H pz 9 1.098551 1 H pz + 41 -1.107486 3 H pz 9 1.098558 1 H pz 29 -0.066110 2 O d -1 24 0.034067 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.635439D-01 Symmetry=a' - MO Center= -1.4D-02, 2.0D-02, -3.3D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.635437D-01 Symmetry=a' + MO Center= -1.4D-02, 2.0D-02, 7.8D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.755421 2 O s 2 -2.368969 1 H s - 34 -2.356669 3 H s 20 1.934545 2 O px - 7 -0.645044 1 H px 17 0.637089 2 O px - 21 0.537134 2 O py 40 -0.528218 3 H py - 39 -0.435486 3 H px 3 -0.406481 1 H s + 13 4.755426 2 O s 2 -2.368965 1 H s + 34 -2.356678 3 H s 20 1.934546 2 O px + 7 -0.645042 1 H px 17 0.637090 2 O px + 21 0.537131 2 O py 40 -0.528216 3 H py + 39 -0.435486 3 H px 3 -0.406479 1 H s Vector 16 Occ=0.000000D+00 E= 2.935286D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 4.7D-16, r^2= 4.4D+00 + MO Center= 3.0D-01, 1.1D-01, -2.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262173 2 O pz 9 1.147976 1 H pz - 41 1.135996 3 H pz 19 -0.545360 2 O pz + 22 -1.262172 2 O pz 9 1.147969 1 H pz + 41 1.136003 3 H pz 19 -0.545362 2 O pz 16 -0.161891 2 O pz 31 0.027294 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.234420D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, -3.3D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234424D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 6.0D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.217030 3 H py 21 2.155051 2 O py - 7 1.728227 1 H px 8 -1.556217 1 H py - 3 -1.057299 1 H s 35 1.057100 3 H s - 2 0.729132 1 H s 34 -0.731002 3 H s - 39 -0.685300 3 H px 20 -0.594950 2 O px + 40 -2.217040 3 H py 21 2.155050 2 O py + 7 1.728231 1 H px 8 -1.556219 1 H py + 3 -1.057300 1 H s 35 1.057101 3 H s + 2 0.729146 1 H s 34 -0.731015 3 H s + 39 -0.685303 3 H px 20 -0.594950 2 O px Vector 18 Occ=0.000000D+00 E= 4.730394D-01 Symmetry=a' MO Center= 6.7D-01, 1.5D-01, -2.1D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.994811 2 O s 34 -2.757982 3 H s - 2 -2.538828 1 H s 12 2.358695 2 O s - 39 1.501426 3 H px 8 1.453662 1 H py - 40 -0.948630 3 H py 7 0.781530 1 H px - 35 -0.623402 3 H s 3 -0.570022 1 H s + 13 4.994826 2 O s 34 -2.757859 3 H s + 2 -2.538974 1 H s 12 2.358703 2 O s + 39 1.501378 3 H px 8 1.453743 1 H py + 40 -0.948566 3 H py 7 0.781546 1 H px + 35 -0.623369 3 H s 3 -0.570055 1 H s - Vector 19 Occ=0.000000D+00 E= 4.939837D-01 Symmetry=a' - MO Center= 5.3D-01, 2.2D-01, -1.5D-17, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 4.939842D-01 Symmetry=a' + MO Center= 5.3D-01, 2.2D-01, 1.8D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.220410 1 H s 34 -6.070962 3 H s - 8 -3.258858 1 H py 40 -2.454860 3 H py - 39 2.108730 3 H px 21 -1.388362 2 O py - 3 1.330776 1 H s 35 -1.301938 3 H s - 18 -1.152315 2 O py 7 -0.590122 1 H px + 2 6.220410 1 H s 34 -6.071144 3 H s + 8 -3.258847 1 H py 40 -2.454913 3 H py + 39 2.108787 3 H px 21 -1.388368 2 O py + 3 1.330758 1 H s 35 -1.301956 3 H s + 18 -1.152318 2 O py 7 -0.590097 1 H px - Vector 20 Occ=0.000000D+00 E= 5.823185D-01 Symmetry=a' - MO Center= 2.1D-02, 2.8D-02, -1.3D-16, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 5.823182D-01 Symmetry=a' + MO Center= 2.1D-02, 2.8D-02, -3.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.546794 1 H s 34 -6.574280 3 H s - 21 -2.215679 2 O py 8 -2.003975 1 H py - 40 -1.647465 3 H py 39 1.177700 3 H px - 18 -0.984446 2 O py 3 0.825021 1 H s - 35 -0.828371 3 H s 20 0.615549 2 O px + 2 6.546799 1 H s 34 -6.574253 3 H s + 21 -2.215668 2 O py 8 -2.003972 1 H py + 40 -1.647454 3 H py 39 1.177681 3 H px + 18 -0.984437 2 O py 3 0.825013 1 H s + 35 -0.828359 3 H s 20 0.615541 2 O px - Vector 21 Occ=0.000000D+00 E= 7.105130D-01 Symmetry=a' - MO Center= 2.4D-01, 9.1D-02, -9.0D-16, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.105137D-01 Symmetry=a' + MO Center= 2.4D-01, 9.1D-02, 8.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.942599 2 O s 2 -3.957582 1 H s - 34 -3.965337 3 H s 20 1.504547 2 O px - 12 1.279934 2 O s 30 -0.636102 2 O d 0 - 1 0.560811 1 H s 33 0.559739 3 H s - 39 0.516202 3 H px 8 0.416646 1 H py + 13 5.942581 2 O s 2 -3.957574 1 H s + 34 -3.965321 3 H s 20 1.504548 2 O px + 12 1.279925 2 O s 30 -0.636105 2 O d 0 + 1 0.560809 1 H s 33 0.559738 3 H s + 39 0.516190 3 H px 8 0.416645 1 H py - Vector 22 Occ=0.000000D+00 E= 8.720670D-01 Symmetry=a" - MO Center= -4.1D-01, -8.8D-02, -1.8D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.720672D-01 Symmetry=a" + MO Center= -4.1D-01, -8.8D-02, -7.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.043459 2 O d 1 22 -0.799048 2 O pz - 9 0.589224 1 H pz 41 0.589308 3 H pz - 29 -0.286562 2 O d -1 16 -0.252169 2 O pz - 19 0.079639 2 O pz 38 -0.025445 3 H pz - 6 -0.025313 1 H pz + 31 1.043459 2 O d 1 22 -0.799049 2 O pz + 9 0.589225 1 H pz 41 0.589308 3 H pz + 29 -0.286563 2 O d -1 16 -0.252169 2 O pz + 19 0.079638 2 O pz 38 -0.025445 3 H pz + 6 -0.025314 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.843115D-01 Symmetry=a' - MO Center= -3.4D-01, -7.1D-02, 3.1D-15, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.843120D-01 Symmetry=a' + MO Center= -3.4D-01, -7.1D-02, 6.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111411 2 O s 32 -0.869245 2 O d 2 - 34 -0.751656 3 H s 2 -0.745916 1 H s - 7 0.714133 1 H px 39 0.667838 3 H px - 12 0.565389 2 O s 28 -0.517871 2 O d -2 - 20 -0.474396 2 O px 30 0.450663 2 O d 0 + 13 1.111419 2 O s 32 -0.869247 2 O d 2 + 34 -0.751658 3 H s 2 -0.745923 1 H s + 7 0.714133 1 H px 39 0.667837 3 H px + 12 0.565388 2 O s 28 -0.517874 2 O d -2 + 20 -0.474393 2 O px 30 0.450657 2 O d 0 - Vector 24 Occ=0.000000D+00 E= 9.139047D-01 Symmetry=a" - MO Center= 2.5D-02, 2.9D-02, -8.9D-17, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.139049D-01 Symmetry=a" + MO Center= 2.5D-02, 2.9D-02, -4.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.158136 2 O d -1 9 -0.786393 1 H pz - 41 0.785573 3 H pz 31 0.318444 2 O d 1 - 38 -0.051921 3 H pz 6 0.051435 1 H pz + 29 1.158137 2 O d -1 9 -0.786395 1 H pz + 41 0.785575 3 H pz 31 0.318445 2 O d 1 + 38 -0.051920 3 H pz 6 0.051435 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.001801D+00 Symmetry=a' - MO Center= 7.9D-02, 4.8D-02, -1.4D-15, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.001800D+00 Symmetry=a' + MO Center= 7.9D-02, 4.8D-02, -6.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.616055 2 O s 2 -2.582497 1 H s - 34 -2.572414 3 H s 12 1.544986 2 O s - 17 1.204856 2 O px 8 0.758888 1 H py - 20 0.715423 2 O px 40 -0.654194 3 H py - 14 -0.542361 2 O px 30 0.541049 2 O d 0 + 13 3.616077 2 O s 2 -2.582506 1 H s + 34 -2.572432 3 H s 12 1.544999 2 O s + 17 1.204862 2 O px 8 0.758889 1 H py + 20 0.715423 2 O px 40 -0.654196 3 H py + 14 -0.542362 2 O px 30 0.541049 2 O d 0 Vector 26 Occ=0.000000D+00 E= 1.139517D+00 Symmetry=a" - MO Center= 2.1D-01, 8.3D-02, 3.4D-16, r^2= 1.6D+00 + MO Center= 2.1D-01, 8.3D-02, 4.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.599067 2 O pz 16 -0.945111 2 O pz - 9 -0.618780 1 H pz 41 -0.614465 3 H pz - 31 -0.424733 2 O d 1 22 0.151206 2 O pz - 29 0.119694 2 O d -1 + 19 1.599069 2 O pz 16 -0.945111 2 O pz + 9 -0.618778 1 H pz 41 -0.614468 3 H pz + 31 -0.424735 2 O d 1 22 0.151206 2 O pz + 29 0.119691 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.169033D+00 Symmetry=a' - MO Center= -2.7D-01, -5.6D-02, -1.5D-17, r^2= 2.0D+00 + MO Center= -2.7D-01, -5.6D-02, 3.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.740650 1 H s 34 -4.707146 3 H s - 18 -1.903385 2 O py 8 -1.662904 1 H py - 39 1.481007 3 H px 40 -1.049508 3 H py - 21 -0.963232 2 O py 7 -0.732364 1 H px - 28 0.678050 2 O d -2 15 0.575108 2 O py + 2 4.740658 1 H s 34 -4.707192 3 H s + 18 -1.903382 2 O py 8 -1.662911 1 H py + 39 1.481011 3 H px 40 -1.049516 3 H py + 21 -0.963230 2 O py 7 -0.732365 1 H px + 28 0.678049 2 O d -2 15 0.575106 2 O py - Vector 28 Occ=0.000000D+00 E= 1.262520D+00 Symmetry=a' - MO Center= -2.3D-01, -3.3D-02, 1.4D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.262521D+00 Symmetry=a' + MO Center= -2.3D-01, -3.3D-02, 5.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.590825 2 O s 17 1.526281 2 O px - 1 -0.869000 1 H s 33 -0.860129 3 H s - 30 -0.765941 2 O d 0 14 -0.628377 2 O px - 11 0.523379 2 O s 12 -0.433768 2 O s - 34 -0.425060 3 H s 18 0.402606 2 O py + 13 1.590810 2 O s 17 1.526274 2 O px + 1 -0.868998 1 H s 33 -0.860137 3 H s + 30 -0.765942 2 O d 0 14 -0.628374 2 O px + 11 0.523380 2 O s 12 -0.433770 2 O s + 34 -0.424993 3 H s 18 0.402626 2 O py - Vector 29 Occ=0.000000D+00 E= 1.680692D+00 Symmetry=a' - MO Center= 3.0D-01, 1.0D-01, -5.4D-17, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.680693D+00 Symmetry=a' + MO Center= 3.0D-01, 1.0D-01, 1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.132226 1 H s 34 -1.129031 3 H s - 21 -1.083338 2 O py 18 -0.966994 2 O py - 7 -0.824632 1 H px 4 0.731700 1 H px - 39 0.680869 3 H px 37 -0.632324 3 H py - 28 -0.587812 2 O d -2 3 0.528539 1 H s + 2 1.132242 1 H s 34 -1.129050 3 H s + 21 -1.083341 2 O py 18 -0.967008 2 O py + 7 -0.824635 1 H px 4 0.731700 1 H px + 39 0.680874 3 H px 37 -0.632321 3 H py + 28 -0.587816 2 O d -2 3 0.528542 1 H s Vector 30 Occ=0.000000D+00 E= 1.682704D+00 Symmetry=a" - MO Center= 2.8D-01, 9.2D-02, 1.3D-16, r^2= 1.5D+00 + MO Center= 2.8D-01, 9.2D-02, 3.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936514 3 H pz 6 0.926200 1 H pz - 29 -0.803063 2 O d -1 31 -0.224489 2 O d 1 - 41 0.115951 3 H pz 9 -0.113415 1 H pz + 38 -0.936508 3 H pz 6 0.926206 1 H pz + 29 -0.803064 2 O d -1 31 -0.224486 2 O d 1 + 41 0.115949 3 H pz 9 -0.113416 1 H pz 24 0.070358 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.796856D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 2.2D-15, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.796857D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 2.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999889 1 H pz 38 0.987625 3 H pz - 19 -0.805428 2 O pz 31 0.714695 2 O d 1 - 29 -0.203534 2 O d -1 22 0.166936 2 O pz - 41 -0.075965 3 H pz 9 -0.075072 1 H pz - 26 -0.062761 2 O d 1 + 6 0.999884 1 H pz 38 0.987634 3 H pz + 19 -0.805431 2 O pz 31 0.714701 2 O d 1 + 29 -0.203529 2 O d -1 22 0.166934 2 O pz + 41 -0.075963 3 H pz 9 -0.075071 1 H pz + 26 -0.062762 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.010003D+00 Symmetry=a' - MO Center= 2.0D-01, 7.5D-02, -1.9D-15, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 2.010001D+00 Symmetry=a' + MO Center= 2.0D-01, 7.5D-02, 7.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.909384 2 O s 13 1.501903 2 O s - 34 -1.241127 3 H s 2 -1.210299 1 H s - 32 -1.210558 2 O d 2 4 1.017826 1 H px - 37 0.882204 3 H py 11 -0.786556 2 O s - 28 -0.728604 2 O d -2 36 0.655319 3 H px + 12 1.909399 2 O s 13 1.501918 2 O s + 34 -1.241120 3 H s 2 -1.210332 1 H s + 32 -1.210562 2 O d 2 4 1.017823 1 H px + 37 0.882201 3 H py 11 -0.786562 2 O s + 28 -0.728599 2 O d -2 36 0.655321 3 H px - Vector 33 Occ=0.000000D+00 E= 2.060065D+00 Symmetry=a' - MO Center= 3.8D-01, 1.1D-01, -1.5D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.060069D+00 Symmetry=a' + MO Center= 3.8D-01, 1.1D-01, 8.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.139555 1 H s 34 -2.136757 3 H s - 18 -1.413385 2 O py 8 -1.206539 1 H py - 40 -0.945309 3 H py 15 0.836375 2 O py - 5 0.795360 1 H py 39 0.798822 3 H px - 37 0.665967 3 H py 36 -0.460568 3 H px + 2 2.139574 1 H s 34 -2.136781 3 H s + 18 -1.413392 2 O py 8 -1.206554 1 H py + 40 -0.945309 3 H py 15 0.836378 2 O py + 5 0.795371 1 H py 39 0.798820 3 H px + 37 0.665975 3 H py 36 -0.460548 3 H px - Vector 34 Occ=0.000000D+00 E= 2.197017D+00 Symmetry=a' - MO Center= 4.1D-01, 1.6D-01, -2.8D-17, r^2= 1.3D+00 + Vector 34 Occ=0.000000D+00 E= 2.197020D+00 Symmetry=a' + MO Center= 4.1D-01, 1.6D-01, -2.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520528 2 O s 11 1.423366 2 O s - 13 -0.934049 2 O s 36 0.773535 3 H px - 2 0.714817 1 H s 8 -0.638674 1 H py - 10 0.621518 2 O s 5 0.611289 1 H py - 34 0.567294 3 H s 4 0.545284 1 H px + 12 -1.520539 2 O s 11 1.423371 2 O s + 13 -0.934055 2 O s 36 0.773543 3 H px + 2 0.714737 1 H s 8 -0.638636 1 H py + 10 0.621521 2 O s 5 0.611273 1 H py + 34 0.567382 3 H s 4 0.545291 1 H px - Vector 35 Occ=0.000000D+00 E= 2.329525D+00 Symmetry=a' - MO Center= 2.0D-01, 8.1D-02, 3.4D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' + MO Center= 2.0D-01, 8.1D-02, 6.3D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.802426 1 H s 34 -4.795809 3 H s - 18 -3.770494 2 O py 1 2.184394 1 H s - 33 -2.178209 3 H s 28 -1.760532 2 O d -2 - 8 -1.595124 1 H py 40 -1.219770 3 H py - 21 -1.182222 2 O py 39 1.083829 3 H px + 2 4.802434 1 H s 34 -4.795825 3 H s + 18 -3.770486 2 O py 1 2.184389 1 H s + 33 -2.178211 3 H s 28 -1.760531 2 O d -2 + 8 -1.595130 1 H py 40 -1.219768 3 H py + 21 -1.182219 2 O py 39 1.083826 3 H px - Vector 36 Occ=0.000000D+00 E= 2.607401D+00 Symmetry=a' - MO Center= 1.2D-01, 5.7D-02, 1.2D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607402D+00 Symmetry=a' + MO Center= 1.2D-01, 5.7D-02, -4.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.710769 2 O s 13 4.506057 2 O s - 2 -3.238605 1 H s 34 -3.241957 3 H s - 17 2.429454 2 O px 1 -1.666310 1 H s - 33 -1.666912 3 H s 11 -1.500403 2 O s - 30 -1.044952 2 O d 0 5 0.904755 1 H py + 12 5.710765 2 O s 13 4.506052 2 O s + 2 -3.238603 1 H s 34 -3.241950 3 H s + 17 2.429455 2 O px 1 -1.666316 1 H s + 33 -1.666917 3 H s 11 -1.500393 2 O s + 30 -1.044954 2 O d 0 5 0.904756 1 H py Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.4D-01, -1.3D-02, 7.6D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, -1.3D-02, 3.4D-15, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.154813 2 O d 1 31 -0.675732 2 O d 1 - 22 0.324467 2 O pz 41 -0.318027 3 H pz - 9 -0.311040 1 H pz 24 -0.303707 2 O d -1 - 29 0.177073 2 O d -1 19 0.170867 2 O pz - 38 0.105031 3 H pz 6 0.103451 1 H pz + 26 1.154808 2 O d 1 31 -0.675728 2 O d 1 + 22 0.324467 2 O pz 41 -0.318023 3 H pz + 9 -0.311045 1 H pz 24 -0.303724 2 O d -1 + 29 0.177083 2 O d -1 19 0.170867 2 O pz + 38 0.105031 3 H pz 6 0.103453 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187687D+00 Symmetry=a' - MO Center= -1.3D-01, -9.7D-03, -1.1D-15, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187688D+00 Symmetry=a' + MO Center= -1.3D-01, -9.7D-03, -3.4D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.984966 2 O d 2 12 0.597129 2 O s - 23 0.587339 2 O d -2 32 -0.560615 2 O d 2 - 25 -0.357717 2 O d 0 13 0.336705 2 O s - 28 -0.335703 2 O d -2 7 0.330104 1 H px - 39 0.299326 3 H px 34 -0.262882 3 H s + 27 0.984968 2 O d 2 12 0.597134 2 O s + 23 0.587341 2 O d -2 32 -0.560614 2 O d 2 + 25 -0.357710 2 O d 0 13 0.336716 2 O s + 28 -0.335702 2 O d -2 7 0.330104 1 H px + 39 0.299325 3 H px 34 -0.262883 3 H s Vector 39 Occ=0.000000D+00 E= 3.197797D+00 Symmetry=a" - MO Center= -9.0D-02, 2.5D-04, 3.5D-16, r^2= 7.6D-01 + MO Center= -9.0D-02, 2.5D-04, -2.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.164315 2 O d -1 29 -0.700328 2 O d -1 - 9 0.343703 1 H pz 41 -0.335579 3 H pz - 26 0.306282 2 O d 1 31 -0.185016 2 O d 1 - 6 -0.123453 1 H pz 38 0.119235 3 H pz + 24 1.164310 2 O d -1 29 -0.700325 2 O d -1 + 9 0.343699 1 H pz 41 -0.335585 3 H pz + 26 0.306299 2 O d 1 31 -0.185025 2 O d 1 + 6 -0.123451 1 H pz 38 0.119239 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.482545D+00 Symmetry=a' - MO Center= -1.4D-02, 1.9D-02, 1.6D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.482546D+00 Symmetry=a' + MO Center= -1.4D-02, 1.9D-02, 1.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.664268 2 O s 13 1.715440 2 O s - 17 1.500934 2 O px 2 -1.388452 1 H s - 34 -1.393855 3 H s 33 -1.273766 3 H s - 1 -1.266130 1 H s 25 -1.123262 2 O d 0 - 5 0.804478 1 H py 11 -0.640993 2 O s + 12 3.664293 2 O s 13 1.715457 2 O s + 17 1.500941 2 O px 2 -1.388466 1 H s + 34 -1.393863 3 H s 33 -1.273772 3 H s + 1 -1.266145 1 H s 25 -1.123264 2 O d 0 + 5 0.804486 1 H py 11 -0.640995 2 O s - Vector 41 Occ=0.000000D+00 E= 3.756617D+00 Symmetry=a' - MO Center= -4.0D-02, 1.5D-02, -1.5D-16, r^2= 8.8D-01 + Vector 41 Occ=0.000000D+00 E= 3.756619D+00 Symmetry=a' + MO Center= -4.0D-02, 1.5D-02, -1.6D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.387924 1 H s 34 -2.353378 3 H s - 18 -2.227937 2 O py 1 1.448161 1 H s - 33 -1.416557 3 H s 23 -1.138615 2 O d -2 - 8 -0.799660 1 H py 5 -0.793711 1 H py - 36 0.752330 3 H px 39 0.708733 3 H px + 2 2.387925 1 H s 34 -2.353419 3 H s + 18 -2.227940 2 O py 1 1.448152 1 H s + 33 -1.416584 3 H s 23 -1.138617 2 O d -2 + 8 -0.799661 1 H py 5 -0.793703 1 H py + 36 0.752340 3 H px 39 0.708742 3 H px center of mass -------------- - x = -0.11165539 y = 0.01539046 z = 0.00000000 + x = -0.11165510 y = 0.01538903 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.921382131445 0.411984638816 0.000000000000 - 0.411984638816 2.568072821830 0.000000000000 - 0.000000000000 0.000000000000 6.489454953275 + 3.921365502380 0.411972210251 0.000000000000 + 0.411972210251 2.568068050382 0.000000000000 + 0.000000000000 0.000000000000 6.489433552762 Multipole analysis of the density --------------------------------- @@ -2563,19 +2562,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.699969 0.411043 0.411043 -0.122116 - 1 0 1 0 0.192157 -0.117022 -0.117022 0.426201 + 1 1 0 0 0.699970 0.411042 0.411042 -0.122114 + 1 0 1 0 0.192159 -0.117015 -0.117015 0.426189 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.714104 -3.519597 -3.519597 2.325091 - 2 1 1 0 -0.302016 0.086728 0.086728 -0.475472 + 2 2 0 0 -4.714100 -3.519593 -3.519593 2.325086 + 2 1 1 0 -0.302012 0.086724 0.086724 -0.475460 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.583857 -3.738061 -3.738061 3.892265 + 2 0 2 0 -3.583860 -3.738054 -3.738054 3.892248 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.866525 -2.933262 -2.933262 0.000000 + 2 0 0 2 -5.866525 -2.933263 -2.933263 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values General Information @@ -2589,7 +2588,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2611,7 +2610,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2629,7 +2628,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2660,22 +2659,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.513887 1.653962 0.000000 0.004565 0.000768 0.000000 - 2 O -0.238002 -0.019206 0.000000 -0.010715 -0.001147 0.000000 - 3 H 1.268011 -1.074116 0.000000 0.006150 0.000379 0.000000 + 1 H 0.513889 1.653959 0.000000 0.004581 0.000796 0.000000 + 2 O -0.238001 -0.019207 0.000000 -0.010757 -0.001163 0.000000 + 3 H 1.268009 -1.074111 0.000000 0.006176 0.000367 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43291065 -1.3D-02 0.00482 0.00382 0.07118 0.15783 1.4 +@ 1 -76.43291200 -1.3D-02 0.00485 0.00384 0.07118 0.15782 0.9 @@ -2687,9 +2686,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.97069 0.00257 - 2 Stretch r3 3 2 0.97301 0.00482 - 3 Bend a3 3 2 1 100.81169 -0.00374 + 1 Stretch r2 2 1 0.97069 0.00260 + 2 Stretch r3 3 2 0.97301 0.00485 + 3 Bend a3 3 2 1 100.81153 -0.00374 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2732,7 +2731,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -2754,7 +2753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -2772,7 +2771,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -2787,16 +2786,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004497384 - DFT-D3 Model - s8 scale factor : -0.000004497969 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -2815,12 +2811,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -2829,36 +2826,37 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4329743175 -8.55D+01 9.67D-04 9.92D-04 1.6 - d= 0,ls=0.0,diis 2 -76.4331067544 -1.32D-04 1.27D-04 5.15D-05 1.6 - d= 0,ls=0.0,diis 3 -76.4331069536 -1.99D-07 8.97D-05 5.17D-05 1.6 - d= 0,ls=0.0,diis 4 -76.4331109591 -4.01D-06 2.84D-05 8.28D-06 1.7 - d= 0,ls=0.0,diis 5 -76.4331117515 -7.92D-07 7.72D-07 2.93D-09 1.7 + d= 0,ls=0.0,diis 1 -76.4329759634 -8.55D+01 9.69D-04 9.96D-04 0.9 + d= 0,ls=0.0,diis 2 -76.4331088981 -1.33D-04 1.28D-04 5.19D-05 1.0 + d= 0,ls=0.0,diis 3 -76.4331090867 -1.89D-07 9.01D-05 5.22D-05 1.0 + d= 0,ls=0.0,diis 4 -76.4331131380 -4.05D-06 2.85D-05 8.32D-06 1.0 + d= 0,ls=0.0,diis 5 -76.4331139340 -7.96D-07 7.70D-07 2.92D-09 1.0 - Total DFT energy = -76.433111751454 - One electron energy = -122.740822584086 - Coulomb energy = 46.511374458270 - Exchange-Corr. energy = -9.301394622803 - Nuclear repulsion energy = 9.097735495134 + Total DFT energy = -76.433113934036 + One electron energy = -122.741374519085 + Coulomb energy = 46.511652976816 + Exchange-Corr. energy = -9.301428725988 + Nuclear repulsion energy = 9.098040831606 - Dispersion correction = -0.000004497969 + Dispersion correction = -0.000004497384 - Numeric. integr. density = 9.999999078776 + Numeric. integr. density = 10.000001185518 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2874,408 +2872,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878449D+01 Symmetry=a' + Vector 1 Occ=2.000000D+00 E=-1.878448D+01 Symmetry=a' MO Center= -1.1D-01, -7.2D-03, -7.4D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004552 2 O s - Vector 2 Occ=2.000000D+00 E=-9.418008D-01 Symmetry=a' - MO Center= 8.3D-02, 4.8D-02, -1.1D-16, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.418131D-01 Symmetry=a' + MO Center= 8.3D-02, 4.8D-02, -1.8D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449496 2 O s 12 0.358905 2 O s - 1 0.217574 1 H s 33 0.216467 3 H s - 14 0.111889 2 O px 13 0.076588 2 O s - 5 -0.042686 1 H py 34 -0.036725 3 H s - 2 -0.036401 1 H s 15 0.031168 2 O py + 11 0.449494 2 O s 12 0.358878 2 O s + 1 0.217597 1 H s 33 0.216472 3 H s + 14 0.111891 2 O px 13 0.076579 2 O s + 5 -0.042689 1 H py 34 -0.036724 3 H s + 2 -0.036393 1 H s 15 0.031173 2 O py - Vector 3 Occ=2.000000D+00 E=-4.845426D-01 Symmetry=a' - MO Center= 9.6D-02, 5.0D-02, -7.4D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.845597D-01 Symmetry=a' + MO Center= 9.6D-02, 5.0D-02, -1.6D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496215 2 O py 1 0.367405 1 H s - 33 -0.367147 3 H s 18 0.139164 2 O py - 14 -0.136506 2 O px 2 0.126460 1 H s - 34 -0.126312 3 H s 36 0.038921 3 H px - 17 -0.038417 2 O px 28 -0.038428 2 O d -2 + 15 0.496219 2 O py 1 0.367419 1 H s + 33 -0.367157 3 H s 18 0.139142 2 O py + 14 -0.136500 2 O px 2 0.126472 1 H s + 34 -0.126322 3 H s 36 0.038920 3 H px + 17 -0.038411 2 O px 28 -0.038432 2 O d -2 - Vector 4 Occ=2.000000D+00 E=-3.491839D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, 5.8D-31, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.491801D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, -1.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.527488 2 O px 12 -0.341328 2 O s - 17 0.272256 2 O px 1 0.216653 1 H s - 33 0.216839 3 H s 11 -0.175795 2 O s - 15 0.145237 2 O py 13 -0.106947 2 O s - 18 0.074870 2 O py 2 0.074415 1 H s + 14 0.527496 2 O px 12 -0.341334 2 O s + 17 0.272261 2 O px 1 0.216645 1 H s + 33 0.216834 3 H s 11 -0.175793 2 O s + 15 0.145234 2 O py 13 -0.106950 2 O s + 18 0.074867 2 O py 2 0.074409 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663252D-01 Symmetry=a" - MO Center= -6.9D-02, 5.1D-03, 2.2D-15, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663268D-01 Symmetry=a" + MO Center= -6.9D-02, 5.1D-03, -2.5D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631718 2 O pz 19 0.415102 2 O pz - 22 0.099179 2 O pz 6 0.028422 1 H pz - 38 0.028359 3 H pz 9 0.027600 1 H pz + 16 0.631717 2 O pz 19 0.415101 2 O pz + 22 0.099178 2 O pz 6 0.028424 1 H pz + 38 0.028360 3 H pz 9 0.027600 1 H pz 41 0.027575 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.697985D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 3.2D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.697604D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 5.3D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.475379 3 H s 3 0.472428 1 H s - 12 -0.271739 2 O s 13 -0.266294 2 O s - 34 0.230228 3 H s 2 0.228665 1 H s - 14 -0.165204 2 O px 17 -0.142282 2 O px - 11 -0.139284 2 O s 33 0.070873 3 H s + 35 0.475427 3 H s 3 0.472426 1 H s + 12 -0.271739 2 O s 13 -0.266330 2 O s + 34 0.230238 3 H s 2 0.228649 1 H s + 14 -0.165187 2 O px 17 -0.142269 2 O px + 11 -0.139281 2 O s 33 0.070868 3 H s - Vector 7 Occ=0.000000D+00 E= 1.803545D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, -1.4D-15, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.803721D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 2.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.209700 1 H s 35 -2.206857 3 H s - 2 0.393363 1 H s 34 -0.392768 3 H s - 21 -0.381441 2 O py 15 -0.191569 2 O py - 18 -0.179603 2 O py 20 0.105254 2 O px - 14 0.052967 2 O px 17 0.049558 2 O px + 3 2.209840 1 H s 35 -2.206950 3 H s + 2 0.393390 1 H s 34 -0.392785 3 H s + 21 -0.381471 2 O py 15 -0.191548 2 O py + 18 -0.179593 2 O py 20 0.105262 2 O px + 14 0.052963 2 O px 17 0.049555 2 O px - Vector 8 Occ=0.000000D+00 E= 8.986808D-02 Symmetry=a' - MO Center= -3.6D-01, -8.3D-02, 5.7D-17, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.986984D-02 Symmetry=a' + MO Center= -3.6D-01, -8.3D-02, -6.9D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.035073 2 O s 20 1.307473 2 O px - 2 -0.997100 1 H s 34 -0.991649 3 H s - 35 -0.806573 3 H s 3 -0.796671 1 H s - 21 0.360627 2 O py 8 0.311407 1 H py - 39 0.270874 3 H px 14 -0.251902 2 O px + 13 3.035169 2 O s 20 1.307573 2 O px + 2 -0.997255 1 H s 34 -0.991715 3 H s + 35 -0.806611 3 H s 3 -0.796550 1 H s + 21 0.360652 2 O py 8 0.311375 1 H py + 39 0.270851 3 H px 14 -0.251895 2 O px - Vector 9 Occ=0.000000D+00 E= 1.061063D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -4.0D-15, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.061058D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, 2.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.266815 2 O pz 19 -0.282242 2 O pz - 16 -0.252922 2 O pz 9 -0.137877 1 H pz - 41 -0.136831 3 H pz 31 -0.031504 2 O d 1 + 22 1.266839 2 O pz 19 -0.282227 2 O pz + 16 -0.252920 2 O pz 9 -0.137908 1 H pz + 41 -0.136844 3 H pz 31 -0.031506 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.173322D-01 Symmetry=a' - MO Center= 3.5D-01, 1.0D-01, -6.3D-16, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.173347D-01 Symmetry=a' + MO Center= 3.5D-01, 1.0D-01, -1.8D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.149749 2 O s 20 -0.872176 2 O px - 35 -0.619969 3 H s 3 -0.575095 1 H s - 34 0.340407 3 H s 2 0.336743 1 H s - 8 0.330000 1 H py 39 0.311011 3 H px - 12 -0.270584 2 O s 21 -0.246697 2 O py + 13 1.150252 2 O s 20 -0.872001 2 O px + 35 -0.620416 3 H s 3 -0.574817 1 H s + 34 0.340224 3 H s 2 0.336503 1 H s + 8 0.329986 1 H py 39 0.311145 3 H px + 12 -0.270523 2 O s 21 -0.246748 2 O py - Vector 11 Occ=0.000000D+00 E= 1.312883D-01 Symmetry=a' - MO Center= 7.1D-01, 2.5D-01, 6.0D-17, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.312983D-01 Symmetry=a' + MO Center= 7.1D-01, 2.5D-01, 6.5D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.266989 1 H s 35 -2.248005 3 H s - 21 -0.788410 2 O py 39 0.580253 3 H px - 8 -0.551589 1 H py 7 -0.358234 1 H px - 15 0.339815 2 O py 40 -0.284280 3 H py - 20 0.221741 2 O px 2 0.189968 1 H s + 3 2.267520 1 H s 35 -2.248228 3 H s + 21 -0.788913 2 O py 39 0.580247 3 H px + 8 -0.551756 1 H py 7 -0.358320 1 H px + 15 0.339816 2 O py 40 -0.284290 3 H py + 20 0.221943 2 O px 2 0.190518 1 H s - Vector 12 Occ=0.000000D+00 E= 1.646868D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, -1.4D-17, r^2= 8.1D+00 + Vector 12 Occ=0.000000D+00 E= 1.646889D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.679874 2 O py 3 -2.206876 1 H s - 35 2.209678 3 H s 2 -2.194106 1 H s - 34 2.200783 3 H s 20 -0.741654 2 O px - 18 0.250660 2 O py 8 0.234845 1 H py - 40 0.187965 3 H py 1 -0.170347 1 H s + 21 2.679791 2 O py 3 -2.206542 1 H s + 35 2.209393 3 H s 2 -2.194109 1 H s + 34 2.200902 3 H s 20 -0.741667 2 O px + 18 0.250708 2 O py 8 0.234703 1 H py + 40 0.187921 3 H py 1 -0.170377 1 H s - Vector 13 Occ=0.000000D+00 E= 2.063865D-01 Symmetry=a' - MO Center= 1.6D-01, 6.9D-02, -7.3D-16, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.063864D-01 Symmetry=a' + MO Center= 1.6D-01, 6.9D-02, -2.7D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.706332 2 O s 2 -2.249306 1 H s - 34 -2.242362 3 H s 20 0.594274 2 O px - 7 0.561094 1 H px 3 -0.424496 1 H s - 35 -0.424839 3 H s 39 0.417964 3 H px - 40 0.399246 3 H py 17 0.216727 2 O px + 13 4.706439 2 O s 2 -2.249441 1 H s + 34 -2.242380 3 H s 20 0.594257 2 O px + 7 0.561047 1 H px 3 -0.424493 1 H s + 35 -0.424842 3 H s 39 0.417960 3 H px + 40 0.399241 3 H py 17 0.216715 2 O px - Vector 14 Occ=0.000000D+00 E= 2.582322D-01 Symmetry=a" - MO Center= 5.0D-01, 1.6D-01, 1.1D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.582335D-01 Symmetry=a" + MO Center= 5.0D-01, 1.6D-01, 7.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.091377 1 H pz 41 -1.096519 3 H pz - 29 -0.068581 2 O d -1 24 0.034453 2 O d -1 + 9 1.091349 1 H pz 41 -1.096576 3 H pz + 29 -0.068589 2 O d -1 24 0.034454 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.682777D-01 Symmetry=a' - MO Center= 5.9D-03, 2.6D-02, 1.5D-15, r^2= 5.3D+00 + Vector 15 Occ=0.000000D+00 E= 2.682877D-01 Symmetry=a' + MO Center= 6.0D-03, 2.6D-02, 2.3D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.655300 2 O s 2 -2.332973 1 H s - 34 -2.325006 3 H s 20 1.920343 2 O px - 7 -0.691609 1 H px 17 0.639621 2 O px - 40 -0.550084 3 H py 21 0.532194 2 O py - 39 -0.476742 3 H px 3 -0.391334 1 H s + 13 4.655207 2 O s 2 -2.333027 1 H s + 34 -2.324927 3 H s 20 1.920317 2 O px + 7 -0.691688 1 H px 17 0.639645 2 O px + 40 -0.550102 3 H py 21 0.532225 2 O py + 39 -0.476819 3 H px 3 -0.391330 1 H s - Vector 16 Occ=0.000000D+00 E= 2.973736D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, -6.5D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.973822D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 7.3D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.277750 2 O pz 9 1.162029 1 H pz - 41 1.154984 3 H pz 19 -0.555020 2 O pz - 16 -0.164856 2 O pz + 22 -1.277779 2 O pz 9 1.162122 1 H pz + 41 1.154961 3 H pz 19 -0.555064 2 O pz + 16 -0.164866 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.217334D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 7.2D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.217361D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, -7.9D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214981 2 O py 40 -2.163537 3 H py - 7 1.699579 1 H px 8 -1.508779 1 H py - 3 -1.071841 1 H s 35 1.071626 3 H s - 39 -0.684866 3 H px 20 -0.611465 2 O px - 2 0.558717 1 H s 34 -0.560212 3 H s + 21 2.215082 2 O py 40 -2.163578 3 H py + 7 1.699607 1 H px 8 -1.508874 1 H py + 3 -1.071919 1 H s 35 1.071700 3 H s + 39 -0.684835 3 H px 20 -0.611497 2 O px + 2 0.558731 1 H s 34 -0.560251 3 H s - Vector 18 Occ=0.000000D+00 E= 4.751008D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, -1.0D-15, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.751123D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, -1.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.034347 2 O s 34 -2.751325 3 H s - 2 -2.601316 1 H s 12 2.375253 2 O s - 8 1.490003 1 H py 39 1.470645 3 H px - 40 -0.959454 3 H py 7 0.756117 1 H px - 35 -0.615975 3 H s 3 -0.579276 1 H s + 13 5.034715 2 O s 34 -2.752840 3 H s + 2 -2.600339 1 H s 12 2.375396 2 O s + 8 1.489313 1 H py 39 1.471116 3 H px + 40 -0.960060 3 H py 7 0.755975 1 H px + 35 -0.616288 3 H s 3 -0.578984 1 H s - Vector 19 Occ=0.000000D+00 E= 4.952658D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, 4.5D-16, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.952786D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, 8.8D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.254250 1 H s 34 -6.153381 3 H s - 8 -3.244877 1 H py 40 -2.462352 3 H py - 39 2.113063 3 H px 21 -1.485439 2 O py - 3 1.349869 1 H s 35 -1.330504 3 H s - 18 -1.187709 2 O py 7 -0.576184 1 H px + 2 6.256364 1 H s 34 -6.153826 3 H s + 8 -3.245596 1 H py 40 -2.462406 3 H py + 39 2.112857 3 H px 21 -1.485900 2 O py + 3 1.350160 1 H s 35 -1.330476 3 H s + 18 -1.187885 2 O py 7 -0.576390 1 H px - Vector 20 Occ=0.000000D+00 E= 5.867222D-01 Symmetry=a' - MO Center= 3.1D-02, 3.2D-02, -9.6D-17, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.867296D-01 Symmetry=a' + MO Center= 3.1D-02, 3.2D-02, -4.9D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.211823 1 H s 34 -6.232050 3 H s - 21 -2.199688 2 O py 8 -1.842513 1 H py - 40 -1.522503 3 H py 39 1.063162 3 H px - 18 -0.951306 2 O py 3 0.799102 1 H s - 35 -0.801490 3 H s 20 0.610015 2 O px + 2 6.210841 1 H s 34 -6.231416 3 H s + 21 -2.199504 2 O py 8 -1.841944 1 H py + 40 -1.522209 3 H py 39 1.062866 3 H px + 18 -0.951106 2 O py 3 0.798948 1 H s + 35 -0.801377 3 H s 20 0.610015 2 O px - Vector 21 Occ=0.000000D+00 E= 7.048845D-01 Symmetry=a' - MO Center= 2.6D-01, 9.7D-02, 3.4D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.048833D-01 Symmetry=a' + MO Center= 2.6D-01, 9.7D-02, 5.3D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.973920 2 O s 2 -3.978757 1 H s - 34 -3.982836 3 H s 20 1.447697 2 O px - 12 1.300346 2 O s 30 -0.612905 2 O d 0 - 1 0.563338 1 H s 33 0.562494 3 H s - 39 0.529485 3 H px 8 0.433761 1 H py + 13 5.973736 2 O s 2 -3.978585 1 H s + 34 -3.982731 3 H s 20 1.447575 2 O px + 12 1.300257 2 O s 30 -0.612901 2 O d 0 + 1 0.563328 1 H s 33 0.562469 3 H s + 39 0.529451 3 H px 8 0.433612 1 H py - Vector 22 Occ=0.000000D+00 E= 8.696334D-01 Symmetry=a" + Vector 22 Occ=0.000000D+00 E= 8.696277D-01 Symmetry=a" MO Center= -4.0D-01, -8.5D-02, -5.3D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041232 2 O d 1 22 -0.798213 2 O pz - 9 0.588566 1 H pz 41 0.588520 3 H pz - 29 -0.286535 2 O d -1 16 -0.253130 2 O pz - 19 0.076547 2 O pz + 31 1.041230 2 O d 1 22 -0.798218 2 O pz + 9 0.588568 1 H pz 41 0.588521 3 H pz + 29 -0.286521 2 O d -1 16 -0.253137 2 O pz + 19 0.076539 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.813527D-01 Symmetry=a' + Vector 23 Occ=0.000000D+00 E= 8.813480D-01 Symmetry=a' MO Center= -3.8D-01, -8.1D-02, 5.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110377 2 O s 32 -0.826309 2 O d 2 - 2 -0.760972 1 H s 34 -0.763284 3 H s - 7 0.704840 1 H px 39 0.682497 3 H px - 12 0.616243 2 O s 30 0.522893 2 O d 0 - 20 -0.498678 2 O px 28 -0.492752 2 O d -2 + 13 1.110531 2 O s 32 -0.826273 2 O d 2 + 2 -0.761062 1 H s 34 -0.763412 3 H s + 7 0.704847 1 H px 39 0.682528 3 H px + 12 0.616343 2 O s 30 0.522958 2 O d 0 + 20 -0.498686 2 O px 28 -0.492715 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.142440D-01 Symmetry=a" - MO Center= 3.5D-02, 3.2D-02, 5.5D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.142476D-01 Symmetry=a" + MO Center= 3.5D-02, 3.2D-02, 5.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160084 2 O d -1 9 -0.785128 1 H pz - 41 0.784676 3 H pz 31 0.319486 2 O d 1 - 38 -0.052457 3 H pz 6 0.052129 1 H pz + 29 1.160100 2 O d -1 9 -0.785157 1 H pz + 41 0.784698 3 H pz 31 0.319480 2 O d 1 + 38 -0.052454 3 H pz 6 0.052121 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.012559D+00 Symmetry=a' - MO Center= 1.3D-01, 6.1D-02, 1.9D-15, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.012583D+00 Symmetry=a' + MO Center= 1.3D-01, 6.2D-02, 1.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.571178 2 O s 2 -2.555366 1 H s - 34 -2.549495 3 H s 12 1.504678 2 O s - 17 1.190770 2 O px 20 0.756072 2 O px - 8 0.745117 1 H py 40 -0.684776 3 H py - 32 0.589472 2 O d 2 14 -0.539107 2 O px + 13 3.571368 2 O s 2 -2.555520 1 H s + 34 -2.549550 3 H s 12 1.504732 2 O s + 17 1.190847 2 O px 20 0.756157 2 O px + 8 0.745121 1 H py 40 -0.684798 3 H py + 32 0.589537 2 O d 2 14 -0.539127 2 O px - Vector 26 Occ=0.000000D+00 E= 1.143666D+00 Symmetry=a" - MO Center= 2.1D-01, 8.4D-02, 2.0D-15, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.143681D+00 Symmetry=a" + MO Center= 2.1D-01, 8.4D-02, 1.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614104 2 O pz 16 -0.945493 2 O pz - 9 -0.632633 1 H pz 41 -0.629788 3 H pz - 31 -0.428608 2 O d 1 22 0.166836 2 O pz - 29 0.119930 2 O d -1 + 19 1.614166 2 O pz 16 -0.945495 2 O pz + 9 -0.632704 1 H pz 41 -0.629811 3 H pz + 31 -0.428630 2 O d 1 22 0.166887 2 O pz + 29 0.119964 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.174226D+00 Symmetry=a' - MO Center= -2.6D-01, -5.1D-02, -3.1D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.174241D+00 Symmetry=a' + MO Center= -2.6D-01, -5.1D-02, -3.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.757967 1 H s 34 -4.735687 3 H s - 18 -1.940867 2 O py 8 -1.643305 1 H py - 39 1.496384 3 H px 21 -1.060815 2 O py - 40 -1.018662 3 H py 7 -0.761224 1 H px - 28 0.678698 2 O d -2 15 0.574404 2 O py + 2 4.758574 1 H s 34 -4.735926 3 H s + 18 -1.941034 2 O py 8 -1.643383 1 H py + 39 1.496481 3 H px 21 -1.061045 2 O py + 40 -1.018670 3 H py 7 -0.761286 1 H px + 28 0.678714 2 O d -2 15 0.574420 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261516D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, -4.8D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261525D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, -4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.593594 2 O s 17 1.531954 2 O px - 1 -0.868824 1 H s 33 -0.862916 3 H s - 30 -0.768669 2 O d 0 14 -0.632141 2 O px - 11 0.517470 2 O s 12 -0.426979 2 O s - 34 -0.413475 3 H s 18 0.409355 2 O py + 13 1.593329 2 O s 17 1.531993 2 O px + 1 -0.868914 1 H s 33 -0.862908 3 H s + 30 -0.768696 2 O d 0 14 -0.632142 2 O px + 11 0.517462 2 O s 12 -0.427040 2 O s + 34 -0.413887 3 H s 18 0.409140 2 O py - Vector 29 Occ=0.000000D+00 E= 1.679493D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -5.5D-15, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679511D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -6.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.054170 2 O py 2 -0.916384 1 H s - 34 0.914906 3 H s 18 0.815037 2 O py - 7 0.778476 1 H px 4 -0.754635 1 H px - 37 0.645809 3 H py 39 -0.592354 3 H px - 28 0.569511 2 O d -2 40 -0.525927 3 H py + 21 1.054147 2 O py 2 -0.916150 1 H s + 34 0.914649 3 H s 18 0.814875 2 O py + 7 0.778420 1 H px 4 -0.754656 1 H px + 37 0.645839 3 H py 39 -0.592238 3 H px + 28 0.569512 2 O d -2 40 -0.526004 3 H py - Vector 30 Occ=0.000000D+00 E= 1.690642D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, 5.7D-15, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.690667D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, 6.7D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942518 3 H pz 6 0.934769 1 H pz - 29 -0.831526 2 O d -1 31 -0.231655 2 O d 1 - 41 0.102086 3 H pz 9 -0.100213 1 H pz - 24 0.070807 2 O d -1 + 38 -0.942607 3 H pz 6 0.934727 1 H pz + 29 -0.831584 2 O d -1 31 -0.231708 2 O d 1 + 41 0.102062 3 H pz 9 -0.100158 1 H pz + 24 0.070805 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.792039D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 8.4D-17, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.792049D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994565 1 H pz 38 0.985491 3 H pz - 19 -0.793531 2 O pz 31 0.689779 2 O d 1 - 29 -0.195099 2 O d -1 22 0.176508 2 O pz - 41 -0.085686 3 H pz 9 -0.085129 1 H pz - 26 -0.061856 2 O d 1 + 6 0.994656 1 H pz 38 0.985428 3 H pz + 19 -0.793556 2 O pz 31 0.689757 2 O d 1 + 29 -0.195173 2 O d -1 22 0.176501 2 O pz + 41 -0.085678 3 H pz 9 -0.085112 1 H pz + 26 -0.061853 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.040740D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 5.8D-17, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 2.040790D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 6.9D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.805528 2 O s 13 1.401079 2 O s - 32 -1.244701 2 O d 2 34 -1.147768 3 H s - 2 -1.113513 1 H s 4 1.058574 1 H px - 37 0.879543 3 H py 28 -0.749327 2 O d -2 - 11 -0.715742 2 O s 36 0.705072 3 H px + 12 1.805476 2 O s 13 1.401040 2 O s + 32 -1.244764 2 O d 2 34 -1.147980 3 H s + 2 -1.113193 1 H s 4 1.058677 1 H px + 37 0.879588 3 H py 28 -0.749456 2 O d -2 + 11 -0.715639 2 O s 36 0.705123 3 H px - Vector 33 Occ=0.000000D+00 E= 2.062847D+00 Symmetry=a' + Vector 33 Occ=0.000000D+00 E= 2.062907D+00 Symmetry=a' MO Center= 3.7D-01, 1.1D-01, -4.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.262138 1 H s 34 -2.257555 3 H s - 18 -1.562198 2 O py 8 -1.237551 1 H py - 40 -0.958136 3 H py 15 0.861432 2 O py - 39 0.826622 3 H px 5 0.769914 1 H py - 37 0.633917 3 H py 1 0.492198 1 H s + 2 2.262686 1 H s 34 -2.258054 3 H s + 18 -1.562519 2 O py 8 -1.237607 1 H py + 40 -0.958299 3 H py 15 0.861457 2 O py + 39 0.826768 3 H px 5 0.769841 1 H py + 37 0.633853 3 H py 1 0.492412 1 H s - Vector 34 Occ=0.000000D+00 E= 2.201548D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, -3.8D-16, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.201615D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, -3.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.704125 2 O s 11 -1.492171 2 O s - 13 1.110862 2 O s 2 -0.827117 1 H s - 36 -0.733448 3 H px 34 -0.727047 3 H s - 8 0.672151 1 H py 10 -0.655651 2 O s - 5 -0.621069 1 H py 39 0.577798 3 H px + 12 1.704684 2 O s 11 -1.492407 2 O s + 13 1.111346 2 O s 2 -0.828335 1 H s + 36 -0.733332 3 H px 34 -0.726566 3 H s + 8 0.672620 1 H py 10 -0.655776 2 O s + 5 -0.621173 1 H py 39 0.577627 3 H px - Vector 35 Occ=0.000000D+00 E= 2.333403D+00 Symmetry=a' - MO Center= 2.1D-01, 8.2D-02, -1.1D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.333410D+00 Symmetry=a' + MO Center= 2.1D-01, 8.2D-02, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.691780 1 H s 34 -4.689020 3 H s - 18 -3.778711 2 O py 1 2.194943 1 H s - 33 -2.190752 3 H s 28 -1.744439 2 O d -2 - 8 -1.542100 1 H py 21 -1.197056 2 O py - 40 -1.184515 3 H py 17 1.043824 2 O px + 2 4.691752 1 H s 34 -4.688957 3 H s + 18 -3.778606 2 O py 1 2.194985 1 H s + 33 -2.190726 3 H s 28 -1.744351 2 O d -2 + 8 -1.541951 1 H py 21 -1.197067 2 O py + 40 -1.184501 3 H py 17 1.043815 2 O px - Vector 36 Occ=0.000000D+00 E= 2.589326D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 7.7D-17, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.589302D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 6.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.733414 2 O s 13 4.542383 2 O s - 2 -3.276415 1 H s 34 -3.278945 3 H s - 17 2.351000 2 O px 1 -1.644776 1 H s - 33 -1.645328 3 H s 11 -1.480121 2 O s - 30 -1.017383 2 O d 0 5 0.911641 1 H py + 12 5.733449 2 O s 13 4.542440 2 O s + 2 -3.276437 1 H s 34 -3.279010 3 H s + 17 2.350917 2 O px 1 -1.644814 1 H s + 33 -1.645375 3 H s 11 -1.479957 2 O s + 30 -1.017348 2 O d 0 5 0.911647 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175798D+00 Symmetry=a" - MO Center= -1.3D-01, -1.1D-02, 7.1D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175799D+00 Symmetry=a" + MO Center= -1.3D-01, -1.1D-02, 7.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152719 2 O d 1 31 -0.671706 2 O d 1 - 22 0.325705 2 O pz 41 -0.317685 3 H pz - 9 -0.313650 1 H pz 24 -0.309352 2 O d -1 - 29 0.179842 2 O d -1 19 0.172011 2 O pz - 38 0.105848 3 H pz 6 0.104965 1 H pz + 26 1.152755 2 O d 1 31 -0.671715 2 O d 1 + 22 0.325715 2 O pz 41 -0.317725 3 H pz + 9 -0.313625 1 H pz 24 -0.309220 2 O d -1 + 29 0.179755 2 O d -1 19 0.172011 2 O pz + 38 0.105873 3 H pz 6 0.104976 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187376D+00 Symmetry=a' - MO Center= -1.2D-01, -8.7D-03, -8.1D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187382D+00 Symmetry=a' + MO Center= -1.2D-01, -8.7D-03, -8.2D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.956478 2 O d 2 12 0.628695 2 O s - 23 0.570681 2 O d -2 32 -0.544677 2 O d 2 - 25 -0.446277 2 O d 0 7 0.330613 1 H px - 28 -0.325800 2 O d -2 39 0.305587 3 H px - 13 0.284133 2 O s 34 -0.234263 3 H s + 27 0.956449 2 O d 2 12 0.628814 2 O s + 23 0.570652 2 O d -2 32 -0.544610 2 O d 2 + 25 -0.446374 2 O d 0 7 0.330626 1 H px + 28 -0.325766 2 O d -2 39 0.305610 3 H px + 13 0.284156 2 O s 34 -0.234332 3 H s - Vector 39 Occ=0.000000D+00 E= 3.199398D+00 Symmetry=a" - MO Center= -7.8D-02, 3.1D-03, 2.7D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199407D+00 Symmetry=a" + MO Center= -7.8D-02, 3.1D-03, 3.1D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.163594 2 O d -1 29 -0.698358 2 O d -1 - 9 0.342162 1 H pz 41 -0.337332 3 H pz - 26 0.312320 2 O d 1 31 -0.187952 2 O d 1 - 6 -0.126109 1 H pz 38 0.123484 3 H pz + 24 1.163633 2 O d -1 29 -0.698366 2 O d -1 + 9 0.342215 1 H pz 41 -0.337306 3 H pz + 26 0.312188 2 O d 1 31 -0.187877 2 O d 1 + 6 -0.126155 1 H pz 38 0.123486 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.496575D+00 Symmetry=a' - MO Center= 1.8D-03, 2.4D-02, 1.7D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.496627D+00 Symmetry=a' + MO Center= 1.8D-03, 2.4D-02, 1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.624270 2 O s 13 1.699245 2 O s - 17 1.449769 2 O px 2 -1.379429 1 H s - 34 -1.384826 3 H s 1 -1.260970 1 H s - 33 -1.266822 3 H s 25 -1.098959 2 O d 0 - 5 0.812884 1 H py 36 0.648487 3 H px + 12 3.624515 2 O s 13 1.699422 2 O s + 17 1.449822 2 O px 2 -1.379502 1 H s + 34 -1.384993 3 H s 1 -1.261058 1 H s + 33 -1.267009 3 H s 25 -1.098931 2 O d 0 + 5 0.812866 1 H py 36 0.648578 3 H px - Vector 41 Occ=0.000000D+00 E= 3.761336D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.761397D+00 Symmetry=a' MO Center= -3.2D-02, 1.7D-02, -1.5D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.443560 1 H s 34 -2.420339 3 H s - 18 -2.309318 2 O py 1 1.480649 1 H s - 33 -1.459356 3 H s 23 -1.136981 2 O d -2 - 8 -0.812029 1 H py 5 -0.806033 1 H py - 36 0.738563 3 H px 39 0.730691 3 H px + 2 2.444171 1 H s 34 -2.420564 3 H s + 18 -2.309643 2 O py 1 1.481036 1 H s + 33 -1.459388 3 H s 23 -1.136977 2 O d -2 + 8 -0.812194 1 H py 5 -0.806155 1 H py + 36 0.738493 3 H px 39 0.730756 3 H px center of mass -------------- - x = -0.09336450 y = 0.01996243 z = 0.00000000 + x = -0.09332758 y = 0.01998696 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.006581650030 0.471833549950 0.000000000000 - 0.471833549950 2.443619448760 0.000000000000 - 0.000000000000 0.000000000000 6.450201098790 + 4.006417031671 0.471943656804 0.000000000000 + 0.471943656804 2.443360322625 0.000000000000 + 0.000000000000 0.000000000000 6.449777354297 Multipole analysis of the density --------------------------------- @@ -3284,23 +3282,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.687244 0.327747 0.327747 0.031750 - 1 0 1 0 0.188974 -0.137844 -0.137844 0.464661 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.687229 0.327584 0.327584 0.032060 + 1 0 1 0 0.188959 -0.137954 -0.137954 0.464868 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.735095 -3.474116 -3.474116 2.213137 - 2 1 1 0 -0.326702 0.099044 0.099044 -0.524790 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.523374 -3.752245 -3.752245 3.981115 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.863021 -2.931511 -2.931511 0.000000 + 2 2 0 0 -4.735085 -3.473996 -3.473996 2.212907 + 2 1 1 0 -0.326723 0.099075 0.099075 -0.524872 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.523332 -3.752154 -3.752154 3.980976 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -5.862969 -2.931485 -2.931485 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433112 mode=downhill - new step= 1.19 predicted energy= -76.433117 + step= 1.00 grad=-3.5D-04 hess= 1.5D-04 energy= -76.433114 mode=downhill + new step= 1.19 predicted energy= -76.433119 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3318,9 +3316,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26222067 0.88416186 0.00000000 - 2 O 8.0000 -0.11212738 -0.00670843 0.00000000 - 3 H 1.0000 0.66690154 -0.58077513 0.00000000 + 1 H 1.0000 0.26221046 0.88413537 0.00000000 + 2 O 8.0000 -0.11210623 -0.00669144 0.00000000 + 3 H 1.0000 0.66689060 -0.58076563 0.00000000 Atomic Mass ----------- @@ -3329,13 +3327,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1038608296 + Effective nuclear repulsion energy (a.u.) 9.1042023767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0606661809 0.4719009646 0.0000000000 + 0.0609459751 0.4721257214 0.0000000000 Symmetry information -------------------- @@ -3386,7 +3384,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -3408,7 +3406,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -3426,7 +3424,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -3441,16 +3439,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004565873 - DFT-D3 Model - s8 scale factor : -0.000004566775 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -3469,12 +3464,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -3483,35 +3479,36 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331123487 -8.55D+01 1.81D-04 3.49D-05 1.8 - d= 0,ls=0.0,diis 2 -76.4331170287 -4.68D-06 2.32D-05 1.73D-06 1.8 - d= 0,ls=0.0,diis 3 -76.4331170401 -1.14D-08 1.63D-05 1.70D-06 1.9 - d= 0,ls=0.0,diis 4 -76.4331171701 -1.30D-07 5.27D-06 2.86D-07 1.9 + d= 0,ls=0.0,diis 1 -76.4331145323 -8.55D+01 1.81D-04 3.49D-05 1.1 + d= 0,ls=0.0,diis 2 -76.4331192019 -4.67D-06 2.32D-05 1.74D-06 1.1 + d= 0,ls=0.0,diis 3 -76.4331192129 -1.10D-08 1.64D-05 1.70D-06 1.1 + d= 0,ls=0.0,diis 4 -76.4331193436 -1.31D-07 5.26D-06 2.85D-07 1.2 - Total DFT energy = -76.433117170146 - One electron energy = -122.753771251431 - Coulomb energy = 46.518996087256 - Exchange-Corr. energy = -9.302198268806 - Nuclear repulsion energy = 9.103860829611 + Total DFT energy = -76.433119343616 + One electron energy = -122.754384665659 + Coulomb energy = 46.519303542256 + Exchange-Corr. energy = -9.302236030994 + Nuclear repulsion energy = 9.104202376654 - Dispersion correction = -0.000004566775 + Dispersion correction = -0.000004565873 - Numeric. integr. density = 9.999999125371 + Numeric. integr. density = 10.000001339057 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -3527,408 +3524,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' + Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' MO Center= -1.1D-01, -6.7D-03, -7.6D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s - Vector 2 Occ=2.000000D+00 E=-9.418188D-01 Symmetry=a' - MO Center= 8.4D-02, 4.8D-02, 9.3D-32, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.418332D-01 Symmetry=a' + MO Center= 8.4D-02, 4.8D-02, 2.0D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449527 2 O s 12 0.358606 2 O s - 1 0.217582 1 H s 33 0.216583 3 H s - 14 0.111553 2 O px 13 0.076483 2 O s - 5 -0.042717 1 H py 34 -0.036606 3 H s - 2 -0.036310 1 H s 15 0.031048 2 O py + 11 0.449524 2 O s 12 0.358575 2 O s + 1 0.217610 1 H s 33 0.216589 3 H s + 14 0.111556 2 O px 13 0.076473 2 O s + 5 -0.042720 1 H py 34 -0.036605 3 H s + 2 -0.036302 1 H s 15 0.031054 2 O py - Vector 3 Occ=2.000000D+00 E=-4.856075D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -8.8D-17, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.856245D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -7.7D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.496018 2 O py 1 0.368054 1 H s - 33 -0.367824 3 H s 18 0.137824 2 O py - 14 -0.136500 2 O px 2 0.126616 1 H s - 34 -0.126484 3 H s 36 0.038854 3 H px - 28 -0.038626 2 O d -2 17 -0.038048 2 O px + 15 0.496024 2 O py 1 0.368069 1 H s + 33 -0.367834 3 H s 18 0.137802 2 O py + 14 -0.136492 2 O px 2 0.126630 1 H s + 34 -0.126495 3 H s 36 0.038853 3 H px + 28 -0.038630 2 O d -2 17 -0.038042 2 O px - Vector 4 Occ=2.000000D+00 E=-3.483999D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, -1.2D-16, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.483977D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, 9.4D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528113 2 O px 12 -0.340500 2 O s - 17 0.273266 2 O px 1 0.215975 1 H s - 33 0.216141 3 H s 11 -0.175175 2 O s - 15 0.145448 2 O py 13 -0.106811 2 O s - 18 0.075178 2 O py 2 0.074276 1 H s + 14 0.528121 2 O px 12 -0.340509 2 O s + 17 0.273269 2 O px 1 0.215968 1 H s + 33 0.216137 3 H s 11 -0.175174 2 O s + 15 0.145444 2 O py 13 -0.106814 2 O s + 18 0.075173 2 O py 2 0.074269 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663128D-01 Symmetry=a" - MO Center= -6.7D-02, 5.6D-03, 4.2D-17, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663148D-01 Symmetry=a" + MO Center= -6.7D-02, 5.6D-03, -9.9D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631685 2 O pz 19 0.415084 2 O pz - 22 0.099206 2 O pz 6 0.028450 1 H pz - 38 0.028393 3 H pz 9 0.027581 1 H pz + 16 0.631683 2 O pz 19 0.415083 2 O pz + 22 0.099204 2 O pz 6 0.028452 1 H pz + 38 0.028394 3 H pz 9 0.027582 1 H pz 41 0.027559 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.684556D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 2.5D-15, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.684142D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, -2.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.476065 3 H s 3 0.473390 1 H s - 12 -0.272361 2 O s 13 -0.268263 2 O s - 34 0.230628 3 H s 2 0.229223 1 H s - 14 -0.164346 2 O px 17 -0.141666 2 O px - 11 -0.139390 2 O s 33 0.070932 3 H s + 35 0.476120 3 H s 3 0.473385 1 H s + 12 -0.272359 2 O s 13 -0.268299 2 O s + 34 0.230638 3 H s 2 0.229202 1 H s + 14 -0.164329 2 O px 17 -0.141653 2 O px + 11 -0.139386 2 O s 33 0.070925 3 H s - Vector 7 Occ=0.000000D+00 E= 1.804832D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, 2.3D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.805044D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 7.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.206564 1 H s 35 -2.203997 3 H s - 2 0.392987 1 H s 34 -0.392453 3 H s - 21 -0.381944 2 O py 15 -0.191013 2 O py - 18 -0.179159 2 O py 20 0.105398 2 O px - 14 0.052804 2 O px 17 0.049437 2 O px + 3 2.206734 1 H s 35 -2.204110 3 H s + 2 0.393018 1 H s 34 -0.392472 3 H s + 21 -0.381975 2 O py 15 -0.190990 2 O py + 18 -0.179148 2 O py 20 0.105407 2 O px + 14 0.052799 2 O px 17 0.049434 2 O px - Vector 8 Occ=0.000000D+00 E= 8.996696D-02 Symmetry=a' - MO Center= -3.6D-01, -8.4D-02, 1.1D-14, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.996880D-02 Symmetry=a' + MO Center= -3.6D-01, -8.4D-02, 8.1D-16, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.037597 2 O s 20 1.309694 2 O px - 2 -0.999392 1 H s 34 -0.994529 3 H s - 35 -0.804743 3 H s 3 -0.795895 1 H s - 21 0.361249 2 O py 8 0.312227 1 H py - 39 0.267975 3 H px 14 -0.251549 2 O px + 13 3.037697 2 O s 20 1.309807 2 O px + 2 -0.999568 1 H s 34 -0.994596 3 H s + 35 -0.804792 3 H s 3 -0.795752 1 H s + 21 0.361277 2 O py 8 0.312186 1 H py + 39 0.267955 3 H px 14 -0.251542 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060648D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -7.9D-16, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060643D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, -6.2D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268301 2 O pz 19 -0.281513 2 O pz - 16 -0.252829 2 O pz 9 -0.139165 1 H pz - 41 -0.138218 3 H pz 31 -0.031559 2 O d 1 + 22 1.268325 2 O pz 19 -0.281498 2 O pz + 16 -0.252826 2 O pz 9 -0.139198 1 H pz + 41 -0.138229 3 H pz 31 -0.031561 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172395D-01 Symmetry=a' - MO Center= 3.6D-01, 1.1D-01, -5.9D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.172428D-01 Symmetry=a' + MO Center= 3.6D-01, 1.0D-01, -4.5D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.152809 2 O s 20 -0.869246 2 O px - 35 -0.618790 3 H s 3 -0.579212 1 H s - 34 0.338529 3 H s 2 0.335447 1 H s - 8 0.332096 1 H py 39 0.310469 3 H px - 12 -0.269583 2 O s 21 -0.245298 2 O py + 13 1.153401 2 O s 20 -0.869044 2 O px + 35 -0.619321 3 H s 3 -0.578874 1 H s + 34 0.338316 3 H s 2 0.335166 1 H s + 8 0.332075 1 H py 39 0.310628 3 H px + 12 -0.269513 2 O s 21 -0.245363 2 O py - Vector 11 Occ=0.000000D+00 E= 1.316099D-01 Symmetry=a' - MO Center= 7.1D-01, 2.4D-01, 2.9D-16, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.316206D-01 Symmetry=a' + MO Center= 7.1D-01, 2.5D-01, 8.4D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.283065 1 H s 35 -2.266255 3 H s - 21 -0.816916 2 O py 39 0.583228 3 H px - 8 -0.554098 1 H py 7 -0.358818 1 H px - 15 0.339792 2 O py 40 -0.286750 3 H py - 20 0.228973 2 O px 2 0.212015 1 H s + 3 2.283645 1 H s 35 -2.266465 3 H s + 21 -0.817429 2 O py 39 0.583210 3 H px + 8 -0.554286 1 H py 7 -0.358916 1 H px + 15 0.339793 2 O py 40 -0.286753 3 H py + 20 0.229189 2 O px 2 0.212605 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648538D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, 2.6D-18, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648560D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, 6.8D-18, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677678 2 O py 2 -2.192555 1 H s - 34 2.198832 3 H s 3 -2.184899 1 H s - 35 2.187520 3 H s 20 -0.740888 2 O px - 18 0.253045 2 O py 8 0.227077 1 H py - 40 0.184298 3 H py 1 -0.171618 1 H s + 21 2.677578 2 O py 2 -2.192551 1 H s + 34 2.198974 3 H s 3 -2.184563 1 H s + 35 2.187245 3 H s 20 -0.740905 2 O px + 18 0.253092 2 O py 8 0.226929 1 H py + 40 0.184257 3 H py 1 -0.171648 1 H s - Vector 13 Occ=0.000000D+00 E= 2.058826D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, -5.0D-16, r^2= 5.0D+00 + Vector 13 Occ=0.000000D+00 E= 2.058839D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, 9.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.726058 2 O s 2 -2.254650 1 H s - 34 -2.248261 3 H s 20 0.592244 2 O px - 7 0.558047 1 H px 3 -0.428254 1 H s - 35 -0.428534 3 H s 39 0.417786 3 H px - 40 0.393174 3 H py 17 0.217648 2 O px + 13 4.726122 2 O s 2 -2.254793 1 H s + 34 -2.248259 3 H s 20 0.592227 2 O px + 7 0.558001 1 H px 3 -0.428240 1 H s + 35 -0.428525 3 H s 39 0.417783 3 H px + 40 0.393187 3 H py 17 0.217630 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580362D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -9.1D-16, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580382D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -1.6D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.090055 1 H pz 41 -1.094610 3 H pz - 29 -0.069050 2 O d -1 24 0.034524 2 O d -1 + 9 1.090027 1 H pz 41 -1.094684 3 H pz + 29 -0.069058 2 O d -1 24 0.034525 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691765D-01 Symmetry=a' - MO Center= 9.6D-03, 2.7D-02, -6.4D-15, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691858D-01 Symmetry=a' + MO Center= 9.6D-03, 2.7D-02, 4.3D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.637623 2 O s 2 -2.326676 1 H s - 34 -2.319483 3 H s 20 1.917884 2 O px - 7 -0.700105 1 H px 17 0.640175 2 O px - 40 -0.553943 3 H py 21 0.531327 2 O py - 39 -0.484358 3 H px 3 -0.388653 1 H s + 13 4.637567 2 O s 2 -2.326759 1 H s + 34 -2.319405 3 H s 20 1.917860 2 O px + 7 -0.700173 1 H px 17 0.640202 2 O px + 40 -0.553953 3 H py 21 0.531367 2 O py + 39 -0.484427 3 H px 3 -0.388658 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981016D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, -1.3D-15, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981097D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 3.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.280715 2 O pz 9 1.164743 1 H pz - 41 1.158486 3 H pz 19 -0.556823 2 O pz - 16 -0.165417 2 O pz + 22 -1.280740 2 O pz 9 1.164845 1 H pz + 41 1.158448 3 H pz 19 -0.556870 2 O pz + 16 -0.165427 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214072D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 1.6D-16, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214112D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 3.2D-18, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226383 2 O py 40 -2.153682 3 H py - 7 1.694397 1 H px 8 -1.500003 1 H py - 3 -1.074852 1 H s 35 1.074650 3 H s - 39 -0.684921 3 H px 20 -0.614607 2 O px - 2 0.527548 1 H s 34 -0.528920 3 H s + 21 2.226469 2 O py 40 -2.153758 3 H py + 7 1.694446 1 H px 8 -1.500141 1 H py + 3 -1.074936 1 H s 35 1.074729 3 H s + 39 -0.684883 3 H px 20 -0.614636 2 O px + 2 0.527654 1 H s 34 -0.529057 3 H s - Vector 18 Occ=0.000000D+00 E= 4.754709D-01 Symmetry=a' - MO Center= 6.6D-01, 1.7D-01, 3.0D-17, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.754834D-01 Symmetry=a' + MO Center= 6.6D-01, 1.7D-01, 7.2D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041053 2 O s 34 -2.749385 3 H s - 2 -2.612737 1 H s 12 2.378156 2 O s - 8 1.496739 1 H py 39 1.464666 3 H px - 40 -0.961433 3 H py 7 0.751275 1 H px - 35 -0.614491 3 H s 3 -0.581059 1 H s + 13 5.041469 2 O s 34 -2.751221 3 H s + 2 -2.611508 1 H s 12 2.378318 2 O s + 8 1.495884 1 H py 39 1.465254 3 H px + 40 -0.962160 3 H py 7 0.751117 1 H px + 35 -0.614877 3 H s 3 -0.580699 1 H s - Vector 19 Occ=0.000000D+00 E= 4.954980D-01 Symmetry=a' - MO Center= 5.2D-01, 2.0D-01, -1.2D-17, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.955123D-01 Symmetry=a' + MO Center= 5.2D-01, 2.0D-01, -1.9D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.260927 1 H s 34 -6.169363 3 H s - 8 -3.242242 1 H py 40 -2.464138 3 H py - 39 2.113379 3 H px 21 -1.503426 2 O py - 3 1.353261 1 H s 35 -1.335695 3 H s - 18 -1.194094 2 O py 7 -0.573027 1 H px + 2 6.263413 1 H s 34 -6.169800 3 H s + 8 -3.243105 1 H py 40 -2.464184 3 H py + 39 2.113121 3 H px 21 -1.503917 2 O py + 3 1.353600 1 H s 35 -1.335643 3 H s + 18 -1.194282 2 O py 7 -0.573283 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875911D-01 Symmetry=a' - MO Center= 3.3D-02, 3.2D-02, -4.9D-17, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875976D-01 Symmetry=a' + MO Center= 3.3D-02, 3.2D-02, -1.9D-19, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.150949 1 H s 34 -6.169629 3 H s - 21 -2.196383 2 O py 8 -1.812814 1 H py - 40 -1.499507 3 H py 39 1.042020 3 H px - 18 -0.944915 2 O py 3 0.794194 1 H s - 35 -0.796385 3 H s 20 0.608872 2 O px + 2 6.149960 1 H s 34 -6.169071 3 H s + 21 -2.196174 2 O py 8 -1.812229 1 H py + 40 -1.499230 3 H py 39 1.041737 3 H px + 18 -0.944698 2 O py 3 0.794026 1 H s + 35 -0.796268 3 H s 20 0.608878 2 O px - Vector 21 Occ=0.000000D+00 E= 7.037762D-01 Symmetry=a' - MO Center= 2.7D-01, 9.8D-02, -8.1D-16, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.037779D-01 Symmetry=a' + MO Center= 2.7D-01, 9.8D-02, -1.5D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.980090 2 O s 2 -3.982793 1 H s - 34 -3.986244 3 H s 20 1.437062 2 O px - 12 1.304517 2 O s 30 -0.608471 2 O d 0 - 1 0.563630 1 H s 33 0.562840 3 H s - 39 0.532024 3 H px 8 0.437283 1 H py + 13 5.979856 2 O s 2 -3.982581 1 H s + 34 -3.986109 3 H s 20 1.436949 2 O px + 12 1.304400 2 O s 30 -0.608479 2 O d 0 + 1 0.563618 1 H s 33 0.562809 3 H s + 39 0.531978 3 H px 8 0.437096 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691535D-01 Symmetry=a" + Vector 22 Occ=0.000000D+00 E= 8.691481D-01 Symmetry=a" MO Center= -4.0D-01, -8.5D-02, 1.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040815 2 O d 1 22 -0.797967 2 O pz - 9 0.588402 1 H pz 41 0.588340 3 H pz - 29 -0.286521 2 O d -1 16 -0.253228 2 O pz - 19 0.075879 2 O pz + 31 1.040813 2 O d 1 22 -0.797974 2 O pz + 9 0.588404 1 H pz 41 0.588341 3 H pz + 29 -0.286505 2 O d -1 16 -0.253235 2 O pz + 19 0.075870 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807283D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -8.3D-16, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807244D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -2.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.106710 2 O s 32 -0.818521 2 O d 2 - 2 -0.761154 1 H s 34 -0.763027 3 H s - 7 0.702544 1 H px 39 0.684113 3 H px - 12 0.623431 2 O s 30 0.534921 2 O d 0 - 20 -0.503042 2 O px 28 -0.488198 2 O d -2 + 13 1.106896 2 O s 32 -0.818501 2 O d 2 + 2 -0.761257 1 H s 34 -0.763171 3 H s + 7 0.702558 1 H px 39 0.684143 3 H px + 12 0.623522 2 O s 30 0.534959 2 O d 0 + 20 -0.503040 2 O px 28 -0.488168 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143044D-01 Symmetry=a" - MO Center= 3.6D-02, 3.3D-02, 3.6D-16, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143085D-01 Symmetry=a" + MO Center= 3.6D-02, 3.3D-02, 7.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160454 2 O d -1 9 -0.784931 1 H pz - 41 0.784544 3 H pz 31 0.319674 2 O d 1 - 38 -0.052549 3 H pz 6 0.052251 1 H pz + 29 1.160472 2 O d -1 9 -0.784966 1 H pz + 41 0.784570 3 H pz 31 0.319666 2 O d 1 + 38 -0.052545 3 H pz 6 0.052241 1 H pz - Vector 25 Occ=0.000000D+00 E= 1.014784D+00 Symmetry=a' - MO Center= 1.4D-01, 6.4D-02, -1.2D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014805D+00 Symmetry=a' + MO Center= 1.4D-01, 6.4D-02, 8.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.565674 2 O s 2 -2.551951 1 H s - 34 -2.546764 3 H s 12 1.497996 2 O s - 17 1.188943 2 O px 20 0.763377 2 O px - 8 0.742513 1 H py 40 -0.689949 3 H py - 32 0.599055 2 O d 2 14 -0.538777 2 O px + 13 3.565917 2 O s 2 -2.552142 1 H s + 34 -2.546840 3 H s 12 1.498079 2 O s + 17 1.189041 2 O px 20 0.763454 2 O px + 8 0.742526 1 H py 40 -0.689959 3 H py + 32 0.599100 2 O d 2 14 -0.538802 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144438D+00 Symmetry=a" - MO Center= 2.2D-01, 8.5D-02, 1.3D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144453D+00 Symmetry=a" + MO Center= 2.2D-01, 8.5D-02, 5.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.616968 2 O pz 16 -0.945580 2 O pz - 9 -0.635178 1 H pz 41 -0.632607 3 H pz - 31 -0.429205 2 O d 1 22 0.169691 2 O pz - 29 0.119939 2 O d -1 + 19 1.617033 2 O pz 16 -0.945581 2 O pz + 9 -0.635255 1 H pz 41 -0.632626 3 H pz + 31 -0.429228 2 O d 1 22 0.169743 2 O pz + 29 0.119980 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175169D+00 Symmetry=a' - MO Center= -2.5D-01, -5.0D-02, -4.0D-16, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175185D+00 Symmetry=a' + MO Center= -2.5D-01, -5.0D-02, -6.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.761620 1 H s 34 -4.741490 3 H s - 18 -1.947510 2 O py 8 -1.639498 1 H py - 39 1.499043 3 H px 21 -1.079438 2 O py - 40 -1.012842 3 H py 7 -0.766503 1 H px - 28 0.678871 2 O d -2 15 0.574226 2 O py + 2 4.762328 1 H s 34 -4.741747 3 H s + 18 -1.947689 2 O py 8 -1.639600 1 H py + 39 1.499148 3 H px 21 -1.079655 2 O py + 40 -1.012867 3 H py 7 -0.766559 1 H px + 28 0.678890 2 O d -2 15 0.574246 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261357D+00 Symmetry=a' - MO Center= -2.3D-01, -3.6D-02, 3.2D-16, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261368D+00 Symmetry=a' + MO Center= -2.3D-01, -3.6D-02, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.592111 2 O s 17 1.532450 2 O px - 1 -0.868815 1 H s 33 -0.863468 3 H s - 30 -0.769102 2 O d 0 14 -0.632657 2 O px - 11 0.516407 2 O s 12 -0.426342 2 O s - 18 0.410587 2 O py 34 -0.409824 3 H s + 13 1.591799 2 O s 17 1.532497 2 O px + 1 -0.868922 1 H s 33 -0.863455 3 H s + 30 -0.769132 2 O d 0 14 -0.632658 2 O px + 11 0.516400 2 O s 12 -0.426419 2 O s + 18 0.410321 2 O py 34 -0.410340 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679269D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -1.3D-17, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679291D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.047899 2 O py 2 -0.875549 1 H s - 34 0.874322 3 H s 18 0.785760 2 O py - 7 0.769720 1 H px 4 -0.758784 1 H px - 37 0.647941 3 H py 39 -0.575718 3 H px - 28 0.566192 2 O d -2 40 -0.536767 3 H py + 21 1.047888 2 O py 2 -0.875387 1 H s + 34 0.874133 3 H s 18 0.785652 2 O py + 7 0.769679 1 H px 4 -0.758797 1 H px + 37 0.647970 3 H py 39 -0.575630 3 H px + 28 0.566202 2 O d -2 40 -0.536825 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692238D+00 Symmetry=a" - MO Center= 2.6D-01, 9.1D-02, -1.2D-16, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692263D+00 Symmetry=a" + MO Center= 2.6D-01, 9.1D-02, 4.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.943678 3 H pz 6 0.936465 1 H pz - 29 -0.836932 2 O d -1 31 -0.233004 2 O d 1 - 41 0.099467 3 H pz 9 -0.097734 1 H pz - 24 0.070894 2 O d -1 + 38 -0.943783 3 H pz 6 0.936406 1 H pz + 29 -0.836983 2 O d -1 31 -0.233065 2 O d 1 + 41 0.099447 3 H pz 9 -0.097676 1 H pz + 24 0.070891 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791062D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.7D-15, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791076D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, -6.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993507 1 H pz 38 0.985089 3 H pz - 19 -0.791113 2 O pz 31 0.685035 2 O d 1 - 29 -0.193457 2 O d -1 22 0.178420 2 O pz - 41 -0.087646 3 H pz 9 -0.087152 1 H pz - 26 -0.061681 2 O d 1 + 6 0.993621 1 H pz 38 0.985012 3 H pz + 19 -0.791149 2 O pz 31 0.685021 2 O d 1 + 29 -0.193554 2 O d -1 22 0.178407 2 O pz + 41 -0.087631 3 H pz 9 -0.087126 1 H pz + 26 -0.061678 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046232D+00 Symmetry=a' - MO Center= 2.1D-01, 7.8D-02, 3.8D-16, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046274D+00 Symmetry=a' + MO Center= 2.1D-01, 7.8D-02, 5.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.778236 2 O s 13 1.375637 2 O s - 32 -1.251286 2 O d 2 34 -1.126045 3 H s - 2 -1.090161 1 H s 4 1.066570 1 H px - 37 0.878590 3 H py 28 -0.753436 2 O d -2 - 36 0.715047 3 H px 11 -0.698273 2 O s + 12 1.778240 2 O s 13 1.375651 2 O s + 32 -1.251335 2 O d 2 34 -1.126402 3 H s + 2 -1.089789 1 H s 4 1.066670 1 H px + 37 0.878657 3 H py 28 -0.753588 2 O d -2 + 36 0.715070 3 H px 11 -0.698195 2 O s - Vector 33 Occ=0.000000D+00 E= 2.063483D+00 Symmetry=a' - MO Center= 3.6D-01, 1.1D-01, 1.2D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.063552D+00 Symmetry=a' + MO Center= 3.6D-01, 1.1D-01, 7.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.284821 1 H s 34 -2.279240 3 H s - 18 -1.589642 2 O py 8 -1.243161 1 H py - 40 -0.960515 3 H py 15 0.865730 2 O py - 39 0.831044 3 H px 5 0.765201 1 H py - 37 0.627542 3 H py 1 0.508173 1 H s + 2 2.285417 1 H s 34 -2.279757 3 H s + 18 -1.589942 2 O py 8 -1.243213 1 H py + 40 -0.960703 3 H py 15 0.865744 2 O py + 39 0.831198 3 H px 5 0.765131 1 H py + 37 0.627470 3 H py 1 0.508386 1 H s - Vector 34 Occ=0.000000D+00 E= 2.202437D+00 Symmetry=a' - MO Center= 4.0D-01, 1.5D-01, 2.5D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.202513D+00 Symmetry=a' + MO Center= 4.0D-01, 1.5D-01, 3.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.740972 2 O s 11 -1.505890 2 O s - 13 1.145829 2 O s 2 -0.849337 1 H s - 34 -0.758454 3 H s 36 -0.724167 3 H px - 8 0.678725 1 H py 10 -0.662456 2 O s - 5 -0.623626 1 H py 39 0.585910 3 H px + 12 1.741531 2 O s 11 -1.506130 2 O s + 13 1.146304 2 O s 2 -0.850740 1 H s + 34 -0.757774 3 H s 36 -0.724053 3 H px + 8 0.679270 1 H py 10 -0.662584 2 O s + 5 -0.623742 1 H py 39 0.585678 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334108D+00 Symmetry=a' - MO Center= 2.1D-01, 8.3D-02, 4.6D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334114D+00 Symmetry=a' + MO Center= 2.1D-01, 8.3D-02, 1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.670909 1 H s 34 -4.668752 3 H s - 18 -3.779039 2 O py 1 2.196220 1 H s - 33 -2.192435 3 H s 28 -1.740912 2 O d -2 - 8 -1.531954 1 H py 21 -1.199509 2 O py - 40 -1.177782 3 H py 17 1.043878 2 O px + 2 4.670927 1 H s 34 -4.668732 3 H s + 18 -3.778907 2 O py 1 2.196264 1 H s + 33 -2.192395 3 H s 28 -1.740816 2 O d -2 + 8 -1.531802 1 H py 21 -1.199513 2 O py + 40 -1.177785 3 H py 17 1.043866 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585829D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, -5.5D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585810D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.738004 2 O s 13 4.548936 2 O s - 2 -3.283349 1 H s 34 -3.285638 3 H s - 17 2.335668 2 O px 1 -1.640875 1 H s - 33 -1.641378 3 H s 11 -1.476659 2 O s - 30 -1.012180 2 O d 0 5 0.912422 1 H py + 12 5.738030 2 O s 13 4.548980 2 O s + 2 -3.283351 1 H s 34 -3.285694 3 H s + 17 2.335615 2 O px 1 -1.640931 1 H s + 33 -1.641446 3 H s 11 -1.476475 2 O s + 30 -1.012154 2 O d 0 5 0.912428 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175554D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 8.3D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175556D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 6.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152352 2 O d 1 31 -0.670958 2 O d 1 - 22 0.325890 2 O pz 41 -0.317611 3 H pz - 9 -0.314058 1 H pz 24 -0.310279 2 O d -1 - 29 0.180280 2 O d -1 19 0.172205 2 O pz - 38 0.105990 3 H pz 6 0.105218 1 H pz + 26 1.152396 2 O d 1 31 -0.670972 2 O d 1 + 22 0.325901 2 O pz 41 -0.317659 3 H pz + 9 -0.314027 1 H pz 24 -0.310119 2 O d -1 + 29 0.180175 2 O d -1 19 0.172204 2 O pz + 38 0.106018 3 H pz 6 0.105229 1 H pz - Vector 38 Occ=0.000000D+00 E= 3.187228D+00 Symmetry=a' - MO Center= -1.2D-01, -8.5D-03, -7.9D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187236D+00 Symmetry=a' + MO Center= -1.2D-01, -8.5D-03, -8.2D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950665 2 O d 2 12 0.633306 2 O s - 23 0.567281 2 O d -2 32 -0.541537 2 O d 2 - 25 -0.462014 2 O d 0 7 0.330486 1 H px - 28 -0.323867 2 O d -2 39 0.306463 3 H px - 13 0.274137 2 O s 20 -0.236462 2 O px + 27 0.950647 2 O d 2 12 0.633430 2 O s + 23 0.567255 2 O d -2 32 -0.541467 2 O d 2 + 25 -0.462080 2 O d 0 7 0.330501 1 H px + 28 -0.323833 2 O d -2 39 0.306486 3 H px + 13 0.274194 2 O s 20 -0.236468 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199699D+00 Symmetry=a" - MO Center= -7.6D-02, 3.6D-03, 1.6D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199709D+00 Symmetry=a" + MO Center= -7.6D-02, 3.7D-03, 2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.163491 2 O d -1 29 -0.697976 2 O d -1 - 9 0.341913 1 H pz 41 -0.337635 3 H pz - 26 0.313323 2 O d 1 31 -0.188415 2 O d 1 - 6 -0.126640 1 H pz 38 0.124293 3 H pz + 24 1.163539 2 O d -1 29 -0.697987 2 O d -1 + 9 0.341977 1 H pz 41 -0.337604 3 H pz + 26 0.313163 2 O d 1 31 -0.188325 2 O d 1 + 6 -0.126693 1 H pz 38 0.124294 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499614D+00 Symmetry=a' + Vector 40 Occ=0.000000D+00 E= 3.499668D+00 Symmetry=a' MO Center= 4.8D-03, 2.4D-02, 1.5D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.618339 2 O s 13 1.697703 2 O s - 17 1.440679 2 O px 2 -1.378764 1 H s - 34 -1.384002 3 H s 1 -1.260620 1 H s - 33 -1.266073 3 H s 25 -1.093915 2 O d 0 - 5 0.814628 1 H py 36 0.649907 3 H px + 12 3.618647 2 O s 13 1.697916 2 O s + 17 1.440771 2 O px 2 -1.378847 1 H s + 34 -1.384207 3 H s 1 -1.260722 1 H s + 33 -1.266299 3 H s 25 -1.093897 2 O d 0 + 5 0.814600 1 H py 36 0.650013 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762027D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.762096D+00 Symmetry=a' MO Center= -3.0D-02, 1.7D-02, -1.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.453430 1 H s 34 -2.432357 3 H s - 18 -2.323804 2 O py 1 1.486275 1 H s - 33 -1.466944 3 H s 23 -1.136666 2 O d -2 - 8 -0.814047 1 H py 5 -0.808196 1 H py - 36 0.735683 3 H px 39 0.734482 3 H px + 2 2.454124 1 H s 34 -2.432576 3 H s + 18 -2.324142 2 O py 1 1.486720 1 H s + 33 -1.466952 3 H s 23 -1.136661 2 O d -2 + 8 -0.814236 1 H py 5 -0.808336 1 H py + 36 0.735605 3 H px 39 0.734545 3 H px center of mass -------------- - x = -0.08992705 y = 0.02082305 z = 0.00000000 + x = -0.08989379 y = 0.02084977 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.022201993305 0.482862747374 0.000000000000 - 0.482862747374 2.420633455690 0.000000000000 - 0.000000000000 0.000000000000 6.442835448995 + 4.021960613815 0.482960670461 0.000000000000 + 0.482960670461 2.420398467742 0.000000000000 + 0.000000000000 0.000000000000 6.442359081557 Multipole analysis of the density --------------------------------- @@ -3937,19 +3934,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684818 0.312076 0.312076 0.060666 - 1 0 1 0 0.188380 -0.141761 -0.141761 0.471901 + 1 1 0 0 0.684807 0.311931 0.311931 0.060946 + 1 0 1 0 0.188363 -0.141881 -0.141881 0.472126 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.739051 -3.466017 -3.466017 2.192983 - 2 1 1 0 -0.331288 0.101216 0.101216 -0.533720 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512191 -3.754824 -3.754824 3.997456 + 2 2 0 0 -4.739028 -3.465902 -3.465902 2.192776 + 2 1 1 0 -0.331300 0.101245 0.101245 -0.533790 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.512175 -3.754709 -3.754709 3.997243 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.862371 -2.931186 -2.931186 0.000000 + 2 0 0 2 -5.862311 -2.931156 -2.931156 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values General Information @@ -3963,7 +3960,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -3985,7 +3982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4003,7 +4000,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4034,22 +4031,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495525 1.670824 0.000000 -0.000144 -0.000090 0.000000 - 2 O -0.211890 -0.012677 0.000000 -0.000796 0.000904 0.000000 - 3 H 1.260261 -1.097506 0.000000 0.000940 -0.000814 0.000000 + 1 H 0.495506 1.670774 0.000000 -0.000154 -0.000121 0.000000 + 2 O -0.211850 -0.012645 0.000000 -0.000787 0.000933 0.000000 + 3 H 1.260240 -1.097488 0.000000 0.000941 -0.000812 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43311717 -2.1D-04 0.00124 0.00072 0.01463 0.02618 2.1 +@ 2 -76.43311934 -2.1D-04 0.00124 0.00072 0.01464 0.02622 1.3 @@ -4061,9 +4058,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96633 -0.00014 - 2 Stretch r3 3 2 0.96770 0.00124 - 3 Bend a3 3 2 1 103.59413 0.00009 + 1 Stretch r2 2 1 0.96627 -0.00017 + 2 Stretch r3 3 2 0.96768 0.00124 + 3 Bend a3 3 2 1 103.59633 0.00009 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4105,7 +4102,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4127,7 +4124,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4145,7 +4142,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4160,16 +4157,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004549559 - DFT-D3 Model - s8 scale factor : -0.000004549261 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -4188,12 +4182,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57352 + Max. records in memory = 4 Max. records in file = 590462 No. of bits per label = 8 No. of bits per value = 64 @@ -4202,32 +4197,33 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 305860 + Max. records in memory = 7 Max. recs in file = 3148880 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12732400 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.86 25863986 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331182749 -8.55D+01 4.96D-05 3.04D-06 2.2 - d= 0,ls=0.0,diis 2 -76.4331185864 -3.12D-07 1.11D-05 2.61D-07 2.2 - d= 0,ls=0.0,diis 3 -76.4331186009 -1.45D-08 5.18D-06 1.47D-07 2.2 + d= 0,ls=0.0,diis 1 -76.4331204377 -8.55D+01 5.02D-05 3.14D-06 1.3 + d= 0,ls=0.0,diis 2 -76.4331207604 -3.23D-07 1.12D-05 2.71D-07 1.3 + d= 0,ls=0.0,diis 3 -76.4331207771 -1.67D-08 5.12D-06 1.36D-07 1.3 - Total DFT energy = -76.433118600894 - One electron energy = -122.757734535068 - Coulomb energy = 46.519735098292 - Exchange-Corr. energy = -9.302288964740 - Nuclear repulsion energy = 9.107174349883 + Total DFT energy = -76.433120777115 + One electron energy = -122.758014270246 + Coulomb energy = 46.519911391870 + Exchange-Corr. energy = -9.302311106926 + Nuclear repulsion energy = 9.107297757747 - Dispersion correction = -0.000004549261 + Dispersion correction = -0.000004549559 - Numeric. integr. density = 9.999999115724 + Numeric. integr. density = 10.000001349418 Total iterative time = 0.1s @@ -4245,408 +4241,408 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878422D+01 Symmetry=a' - MO Center= -1.1D-01, -7.1D-03, -7.5D-21, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878421D+01 Symmetry=a' + MO Center= -1.1D-01, -7.1D-03, -7.6D-21, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419895D-01 Symmetry=a' - MO Center= 8.5D-02, 4.7D-02, 7.2D-18, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419941D-01 Symmetry=a' + MO Center= 8.5D-02, 4.7D-02, -7.9D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449492 2 O s 12 0.358293 2 O s - 1 0.217336 1 H s 33 0.217188 3 H s - 14 0.111677 2 O px 13 0.076394 2 O s + 11 0.449492 2 O s 12 0.358283 2 O s + 1 0.217332 1 H s 33 0.217200 3 H s + 14 0.111677 2 O px 13 0.076391 2 O s 5 -0.042702 1 H py 2 -0.036402 1 H s - 34 -0.036441 3 H s 36 -0.031113 3 H px + 34 -0.036437 3 H s 36 -0.031114 3 H px - Vector 3 Occ=2.000000D+00 E=-4.857005D-01 Symmetry=a' - MO Center= 9.7D-02, 5.0D-02, -1.8D-18, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.857131D-01 Symmetry=a' + MO Center= 9.7D-02, 5.0D-02, -6.1D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495988 2 O py 1 0.368030 1 H s - 33 -0.367995 3 H s 18 0.137715 2 O py - 14 -0.136828 2 O px 2 0.126675 1 H s - 34 -0.126653 3 H s 36 0.038846 3 H px - 28 -0.038650 2 O d -2 17 -0.038008 2 O px + 15 0.495986 2 O py 1 0.368036 1 H s + 33 -0.368005 3 H s 18 0.137700 2 O py + 14 -0.136833 2 O px 2 0.126678 1 H s + 34 -0.126658 3 H s 28 -0.038652 2 O d -2 + 36 0.038845 3 H px 17 -0.038004 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484742D-01 Symmetry=a' - MO Center= -1.7D-01, -2.2D-02, 9.2D-17, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484683D-01 Symmetry=a' + MO Center= -1.7D-01, -2.2D-02, -2.4D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528062 2 O px 12 -0.340670 2 O s - 17 0.273128 2 O px 1 0.216060 1 H s - 33 0.216078 3 H s 11 -0.175228 2 O s - 15 0.145686 2 O py 13 -0.106840 2 O s - 18 0.075340 2 O py 2 0.074299 1 H s + 14 0.528068 2 O px 12 -0.340666 2 O s + 17 0.273135 2 O px 1 0.216055 1 H s + 33 0.216071 3 H s 11 -0.175223 2 O s + 15 0.145692 2 O py 13 -0.106840 2 O s + 18 0.075346 2 O py 2 0.074297 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663598D-01 Symmetry=a" - MO Center= -6.7D-02, 5.2D-03, 5.0D-16, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663602D-01 Symmetry=a" + MO Center= -6.7D-02, 5.2D-03, -1.2D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631691 2 O pz 19 0.415063 2 O pz + 16 0.631690 2 O pz 19 0.415063 2 O pz 22 0.099176 2 O pz 6 0.028440 1 H pz - 38 0.028431 3 H pz 9 0.027571 1 H pz + 38 0.028432 3 H pz 9 0.027570 1 H pz 41 0.027565 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680890D-02 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 6.9D-16, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680736D-02 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, -3.1D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474787 1 H s 35 0.475055 3 H s - 12 -0.272273 2 O s 13 -0.268391 2 O s - 2 0.229699 1 H s 34 0.229860 3 H s - 14 -0.163995 2 O px 17 -0.141376 2 O px - 11 -0.139334 2 O s 1 0.070302 1 H s + 3 0.474814 1 H s 35 0.475051 3 H s + 12 -0.272277 2 O s 13 -0.268417 2 O s + 2 0.229712 1 H s 34 0.229856 3 H s + 14 -0.163982 2 O px 17 -0.141366 2 O px + 11 -0.139334 2 O s 1 0.070306 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807736D-02 Symmetry=a' - MO Center= 7.0D-01, 2.2D-01, -1.1D-14, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807738D-02 Symmetry=a' + MO Center= 7.0D-01, 2.2D-01, 3.3D-19, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207136 1 H s 35 -2.206831 3 H s - 2 0.392903 1 H s 34 -0.392827 3 H s - 21 -0.382051 2 O py 15 -0.190844 2 O py - 18 -0.179053 2 O py 20 0.105432 2 O px - 14 0.052683 2 O px 17 0.049417 2 O px + 3 2.207142 1 H s 35 -2.206871 3 H s + 2 0.392914 1 H s 34 -0.392847 3 H s + 21 -0.382074 2 O py 15 -0.190835 2 O py + 18 -0.179049 2 O py 20 0.105439 2 O px + 14 0.052679 2 O px 17 0.049416 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998112D-02 Symmetry=a' - MO Center= -3.7D-01, -7.8D-02, 2.7D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998179D-02 Symmetry=a' + MO Center= -3.7D-01, -7.8D-02, -1.5D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038124 2 O s 20 1.310857 2 O px - 2 -0.998402 1 H s 34 -0.997770 3 H s - 3 -0.799256 1 H s 35 -0.800300 3 H s - 21 0.361747 2 O py 8 0.312408 1 H py - 39 0.266858 3 H px 14 -0.251214 2 O px + 13 3.038181 2 O s 20 1.310889 2 O px + 2 -0.998415 1 H s 34 -0.997849 3 H s + 3 -0.799301 1 H s 35 -0.800228 3 H s + 21 0.361759 2 O py 8 0.312420 1 H py + 39 0.266819 3 H px 14 -0.251205 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060591D-01 Symmetry=a" - MO Center= -2.4D-01, -4.3D-02, -2.3D-16, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060586D-01 Symmetry=a" + MO Center= -2.4D-01, -4.3D-02, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268425 2 O pz 19 -0.281390 2 O pz - 16 -0.252804 2 O pz 9 -0.138859 1 H pz - 41 -0.138746 3 H pz 31 -0.031603 2 O d 1 + 22 1.268442 2 O pz 19 -0.281381 2 O pz + 16 -0.252803 2 O pz 9 -0.138867 1 H pz + 41 -0.138767 3 H pz 31 -0.031604 2 O d 1 - Vector 10 Occ=0.000000D+00 E= 1.172895D-01 Symmetry=a' - MO Center= 3.5D-01, 1.2D-01, 2.8D-15, r^2= 7.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.172893D-01 Symmetry=a' + MO Center= 3.5D-01, 1.2D-01, -4.1D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160258 2 O s 20 -0.868562 2 O px - 35 -0.602544 3 H s 3 -0.597866 1 H s - 8 0.336269 1 H py 2 0.333777 1 H s - 34 0.334289 3 H s 39 0.307582 3 H px - 12 -0.268855 2 O s 21 -0.240290 2 O py + 13 1.160389 2 O s 20 -0.868530 2 O px + 35 -0.602313 3 H s 3 -0.598148 1 H s + 8 0.336344 1 H py 2 0.333743 1 H s + 34 0.334203 3 H s 39 0.307540 3 H px + 12 -0.268833 2 O s 21 -0.240216 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317052D-01 Symmetry=a' - MO Center= 7.2D-01, 2.2D-01, 6.3D-15, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317092D-01 Symmetry=a' + MO Center= 7.2D-01, 2.2D-01, 1.3D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278289 1 H s 35 -2.276237 3 H s - 21 -0.820396 2 O py 39 0.587821 3 H px - 8 -0.550907 1 H py 7 -0.356889 1 H px - 15 0.339665 2 O py 40 -0.289291 3 H py - 20 0.226827 2 O px 2 0.211036 1 H s + 3 2.278417 1 H s 35 -2.276590 3 H s + 21 -0.820773 2 O py 39 0.587920 3 H px + 8 -0.550895 1 H py 7 -0.356871 1 H px + 15 0.339664 2 O py 40 -0.289355 3 H py + 20 0.226886 2 O px 2 0.211282 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648660D-01 Symmetry=a' - MO Center= -4.7D-01, -1.1D-01, 4.5D-15, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648672D-01 Symmetry=a' + MO Center= -4.7D-01, -1.1D-01, -9.6D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677471 2 O py 2 -2.196251 1 H s - 34 2.197033 3 H s 3 -2.185298 1 H s - 35 2.185645 3 H s 20 -0.739131 2 O px - 18 0.253422 2 O py 8 0.227560 1 H py - 40 0.183340 3 H py 1 -0.171867 1 H s + 21 2.677431 2 O py 2 -2.196297 1 H s + 34 2.196995 3 H s 3 -2.185052 1 H s + 35 2.185362 3 H s 20 -0.739097 2 O px + 18 0.253455 2 O py 8 0.227486 1 H py + 40 0.183287 3 H py 1 -0.171886 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059495D-01 Symmetry=a' - MO Center= 1.6D-01, 6.8D-02, -7.1D-15, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059459D-01 Symmetry=a' + MO Center= 1.6D-01, 6.8D-02, -3.4D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.724880 2 O s 2 -2.252152 1 H s - 34 -2.251328 3 H s 20 0.592611 2 O px - 7 0.559119 1 H px 3 -0.427904 1 H s - 35 -0.427895 3 H s 39 0.416103 3 H px - 40 0.394203 3 H py 17 0.217595 2 O px + 13 4.725042 2 O s 2 -2.252167 1 H s + 34 -2.251432 3 H s 20 0.592599 2 O px + 7 0.559105 1 H px 3 -0.427929 1 H s + 35 -0.427919 3 H s 39 0.416074 3 H px + 40 0.394167 3 H py 17 0.217603 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580802D-01 Symmetry=a" - MO Center= 4.9D-01, 1.6D-01, -7.5D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580790D-01 Symmetry=a" + MO Center= 4.9D-01, 1.6D-01, -4.9D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092512 1 H pz 41 -1.093013 3 H pz - 29 -0.069089 2 O d -1 24 0.034543 2 O d -1 + 9 1.092534 1 H pz 41 -1.092978 3 H pz + 29 -0.069094 2 O d -1 24 0.034544 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691905D-01 Symmetry=a' - MO Center= 9.8D-03, 2.6D-02, -2.9D-18, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691989D-01 Symmetry=a' + MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638721 2 O s 2 -2.324116 1 H s - 34 -2.323241 3 H s 20 1.918470 2 O px - 7 -0.699935 1 H px 17 0.640528 2 O px - 40 -0.553097 3 H py 21 0.529669 2 O py - 39 -0.484830 3 H px 3 -0.387843 1 H s + 13 4.638580 2 O s 2 -2.324027 1 H s + 34 -2.323246 3 H s 20 1.918456 2 O px + 7 -0.700009 1 H px 17 0.640539 2 O px + 40 -0.553120 3 H py 21 0.529641 2 O py + 39 -0.484908 3 H px 3 -0.387809 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981192D-01 Symmetry=a" - MO Center= 3.0D-01, 1.1D-01, 6.4D-16, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981262D-01 Symmetry=a" + MO Center= 3.0D-01, 1.1D-01, 9.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280710 2 O pz 9 -1.162036 1 H pz - 41 -1.161296 3 H pz 19 0.557165 2 O pz - 16 0.165464 2 O pz + 22 1.280738 2 O pz 9 -1.162025 1 H pz + 41 -1.161367 3 H pz 19 0.557189 2 O pz + 16 0.165470 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214890D-01 Symmetry=a' - MO Center= 3.9D-01, 1.3D-01, 5.2D-15, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214873D-01 Symmetry=a' + MO Center= 3.9D-01, 1.3D-01, 3.8D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226261 2 O py 40 -2.157364 3 H py - 7 1.694443 1 H px 8 -1.501155 1 H py - 3 -1.075439 1 H s 35 1.075394 3 H s - 39 -0.684615 3 H px 20 -0.614404 2 O px - 2 0.532841 1 H s 34 -0.533087 3 H s + 21 2.226368 2 O py 40 -2.157329 3 H py + 7 1.694401 1 H px 8 -1.501092 1 H py + 3 -1.075478 1 H s 35 1.075438 3 H s + 39 -0.684616 3 H px 20 -0.614433 2 O px + 2 0.532636 1 H s 34 -0.532857 3 H s - Vector 18 Occ=0.000000D+00 E= 4.755870D-01 Symmetry=a' - MO Center= 6.5D-01, 2.0D-01, -3.5D-16, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.755920D-01 Symmetry=a' + MO Center= 6.5D-01, 2.0D-01, -2.0D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046280 2 O s 34 -2.693119 3 H s - 2 -2.676300 1 H s 12 2.380194 2 O s - 8 1.532090 1 H py 39 1.442522 3 H px - 40 -0.934364 3 H py 7 0.757478 1 H px - 35 -0.600104 3 H s 3 -0.595934 1 H s + 13 5.046421 2 O s 34 -2.692308 3 H s + 2 -2.677314 1 H s 12 2.380253 2 O s + 8 1.532654 1 H py 39 1.442151 3 H px + 40 -0.933996 3 H py 7 0.757524 1 H px + 35 -0.599882 3 H s 3 -0.596163 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956346D-01 Symmetry=a' - MO Center= 5.2D-01, 1.7D-01, 3.3D-15, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956390D-01 Symmetry=a' + MO Center= 5.2D-01, 1.7D-01, 3.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.237031 1 H s 34 -6.225446 3 H s - 8 -3.228247 1 H py 40 -2.479148 3 H py - 39 2.134274 3 H px 21 -1.504805 2 O py - 3 1.347019 1 H s 35 -1.344812 3 H s - 18 -1.193798 2 O py 7 -0.563488 1 H px + 2 6.236829 1 H s 34 -6.226492 3 H s + 8 -3.228048 1 H py 40 -2.479405 3 H py + 39 2.134586 3 H px 21 -1.505001 2 O py + 3 1.346959 1 H s 35 -1.344990 3 H s + 18 -1.193856 2 O py 7 -0.563316 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875739D-01 Symmetry=a' - MO Center= 3.4D-02, 3.3D-02, -5.6D-15, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875816D-01 Symmetry=a' + MO Center= 3.4D-02, 3.3D-02, -1.2D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156736 1 H s 34 -6.159029 3 H s - 21 -2.195204 2 O py 8 -1.814268 1 H py - 40 -1.495439 3 H py 39 1.036598 3 H px - 18 -0.943698 2 O py 3 0.794104 1 H s - 35 -0.794377 3 H s 20 0.606147 2 O px + 2 6.156231 1 H s 34 -6.158273 3 H s + 21 -2.195141 2 O py 8 -1.813998 1 H py + 40 -1.495154 3 H py 39 1.036307 3 H px + 18 -0.943610 2 O py 3 0.794046 1 H s + 35 -0.794290 3 H s 20 0.606094 2 O px - Vector 21 Occ=0.000000D+00 E= 7.039076D-01 Symmetry=a' - MO Center= 2.7D-01, 9.7D-02, 1.2D-15, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.038995D-01 Symmetry=a' + MO Center= 2.7D-01, 9.7D-02, -1.9D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976805 2 O s 2 -3.981839 1 H s - 34 -3.982467 3 H s 20 1.436878 2 O px - 12 1.302746 2 O s 30 -0.609027 2 O d 0 - 1 0.562994 1 H s 33 0.562898 3 H s - 39 0.528677 3 H px 8 0.438502 1 H py + 13 5.976799 2 O s 2 -3.981858 1 H s + 34 -3.982426 3 H s 20 1.436774 2 O px + 12 1.302751 2 O s 30 -0.608996 2 O d 0 + 1 0.562986 1 H s 33 0.562901 3 H s + 39 0.528643 3 H px 8 0.438548 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691303D-01 Symmetry=a" - MO Center= -4.0D-01, -8.5D-02, 2.1D-15, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691255D-01 Symmetry=a" + MO Center= -4.0D-01, -8.5D-02, 2.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040628 2 O d 1 22 -0.798068 2 O pz - 9 0.588391 1 H pz 41 0.588401 3 H pz - 29 -0.287075 2 O d -1 16 -0.253322 2 O pz - 19 0.075889 2 O pz + 31 1.040621 2 O d 1 22 -0.798067 2 O pz + 9 0.588392 1 H pz 41 0.588400 3 H pz + 29 -0.287085 2 O d -1 16 -0.253324 2 O pz + 19 0.075881 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807365D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, -2.4D-15, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807311D-01 Symmetry=a' + MO Center= -3.9D-01, -8.3D-02, -1.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109422 2 O s 32 -0.818680 2 O d 2 - 2 -0.763518 1 H s 34 -0.763765 3 H s - 7 0.702456 1 H px 39 0.684105 3 H px - 12 0.623798 2 O s 30 0.534139 2 O d 0 - 20 -0.502370 2 O px 28 -0.489009 2 O d -2 + 13 1.109430 2 O s 32 -0.818611 2 O d 2 + 2 -0.763555 1 H s 34 -0.763774 3 H s + 7 0.702434 1 H px 39 0.684119 3 H px + 12 0.623870 2 O s 30 0.534235 2 O d 0 + 20 -0.502399 2 O px 28 -0.488980 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143389D-01 Symmetry=a" - MO Center= 3.6D-02, 3.4D-02, 5.8D-17, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143401D-01 Symmetry=a" + MO Center= 3.6D-02, 3.4D-02, -1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160462 2 O d -1 9 -0.785147 1 H pz - 41 0.785069 3 H pz 31 0.320166 2 O d 1 - 6 0.052290 1 H pz 38 -0.052325 3 H pz + 29 1.160465 2 O d -1 9 -0.785148 1 H pz + 41 0.785079 3 H pz 31 0.320177 2 O d 1 + 6 0.052291 1 H pz 38 -0.052322 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014798D+00 Symmetry=a' - MO Center= 1.4D-01, 6.3D-02, -2.2D-16, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014819D+00 Symmetry=a' + MO Center= 1.4D-01, 6.3D-02, -6.5D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.569021 2 O s 2 -2.551486 1 H s - 34 -2.550889 3 H s 12 1.499571 2 O s - 17 1.189801 2 O px 20 0.763537 2 O px - 8 0.741891 1 H py 40 -0.690992 3 H py - 32 0.599223 2 O d 2 14 -0.538887 2 O px + 13 3.569044 2 O s 2 -2.551468 1 H s + 34 -2.550933 3 H s 12 1.499546 2 O s + 17 1.189804 2 O px 20 0.763608 2 O px + 8 0.741862 1 H py 40 -0.691055 3 H py + 32 0.599311 2 O d 2 14 -0.538887 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144515D+00 Symmetry=a" - MO Center= 2.2D-01, 8.4D-02, 9.8D-16, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144524D+00 Symmetry=a" + MO Center= 2.2D-01, 8.4D-02, 7.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617427 2 O pz 16 -0.945572 2 O pz - 9 -0.634351 1 H pz 41 -0.634015 3 H pz - 31 -0.429873 2 O d 1 22 0.170009 2 O pz - 29 0.118824 2 O d -1 + 19 1.617463 2 O pz 16 -0.945573 2 O pz + 9 -0.634364 1 H pz 41 -0.634064 3 H pz + 31 -0.429889 2 O d 1 22 0.170042 2 O pz + 29 0.118809 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175250D+00 Symmetry=a' - MO Center= -2.6D-01, -4.7D-02, 4.5D-15, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175260D+00 Symmetry=a' + MO Center= -2.6D-01, -4.7D-02, 5.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758181 1 H s 34 -4.755460 3 H s - 18 -1.945769 2 O py 8 -1.640478 1 H py - 39 1.499947 3 H px 21 -1.079269 2 O py - 40 -1.014613 3 H py 7 -0.767145 1 H px - 28 0.678249 2 O d -2 15 0.573219 2 O py + 2 4.758188 1 H s 34 -4.755755 3 H s + 18 -1.945809 2 O py 8 -1.640464 1 H py + 39 1.499991 3 H px 21 -1.079444 2 O py + 40 -1.014591 3 H py 7 -0.767205 1 H px + 28 0.678241 2 O d -2 15 0.573202 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261486D+00 Symmetry=a' - MO Center= -2.3D-01, -4.0D-02, -1.8D-15, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261487D+00 Symmetry=a' + MO Center= -2.3D-01, -4.0D-02, -3.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588705 2 O s 17 1.529354 2 O px - 1 -0.867038 1 H s 33 -0.866328 3 H s - 30 -0.769430 2 O d 0 14 -0.631529 2 O px - 11 0.516463 2 O s 12 -0.427328 2 O s - 18 0.420447 2 O py 34 -0.380349 3 H s + 13 1.588623 2 O s 17 1.529310 2 O px + 1 -0.867014 1 H s 33 -0.866378 3 H s + 30 -0.769440 2 O d 0 14 -0.631516 2 O px + 11 0.516453 2 O s 12 -0.427339 2 O s + 18 0.420607 2 O py 34 -0.379861 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679550D+00 Symmetry=a' - MO Center= 3.0D-01, 1.1D-01, -6.0D-16, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679553D+00 Symmetry=a' + MO Center= 3.0D-01, 1.1D-01, -2.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048361 2 O py 2 -0.877217 1 H s - 34 0.877051 3 H s 18 0.787898 2 O py - 7 0.770036 1 H px 4 -0.759280 1 H px - 37 0.647247 3 H py 39 -0.576225 3 H px - 28 0.566891 2 O d -2 40 -0.536870 3 H py + 21 1.048309 2 O py 2 -0.876867 1 H s + 34 0.876719 3 H s 18 0.787662 2 O py + 7 0.769960 1 H px 4 -0.759324 1 H px + 37 0.647256 3 H py 39 -0.576078 3 H px + 28 0.566873 2 O d -2 40 -0.536972 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692364D+00 Symmetry=a" - MO Center= 2.6D-01, 9.5D-02, 8.5D-17, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692382D+00 Symmetry=a" + MO Center= 2.6D-01, 9.5D-02, -1.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939772 1 H pz 38 -0.940643 3 H pz - 29 -0.837587 2 O d -1 31 -0.231386 2 O d 1 - 9 -0.098295 1 H pz 41 0.098522 3 H pz - 24 0.070936 2 O d -1 + 6 0.939835 1 H pz 38 -0.940611 3 H pz + 29 -0.837647 2 O d -1 31 -0.231377 2 O d 1 + 9 -0.098279 1 H pz 41 0.098482 3 H pz + 24 0.070937 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791327D+00 Symmetry=a" - MO Center= 4.0D-01, 1.4D-01, 1.8D-16, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791322D+00 Symmetry=a" + MO Center= 4.0D-01, 1.4D-01, 1.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990117 1 H pz 38 0.989078 3 H pz - 19 -0.791786 2 O pz 31 0.686660 2 O d 1 - 29 -0.190053 2 O d -1 22 0.178070 2 O pz - 9 -0.086920 1 H pz 41 -0.086999 3 H pz - 26 -0.061752 2 O d 1 + 6 0.990059 1 H pz 38 0.989133 3 H pz + 19 -0.791776 2 O pz 31 0.686642 2 O d 1 + 29 -0.189988 2 O d -1 22 0.178081 2 O pz + 9 -0.086934 1 H pz 41 -0.087005 3 H pz + 26 -0.061751 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046159D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 8.2D-18, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046208D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 5.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.781161 2 O s 13 1.378514 2 O s - 32 -1.254135 2 O d 2 2 -1.108342 1 H s - 34 -1.112479 3 H s 4 1.065793 1 H px - 37 0.875611 3 H py 28 -0.749975 2 O d -2 - 36 0.718086 3 H px 11 -0.699126 2 O s + 12 1.780958 2 O s 13 1.378326 2 O s + 32 -1.254240 2 O d 2 2 -1.108397 1 H s + 34 -1.112085 3 H s 4 1.065856 1 H px + 37 0.875560 3 H py 28 -0.749965 2 O d -2 + 36 0.718222 3 H px 11 -0.698979 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064228D+00 Symmetry=a' - MO Center= 3.6D-01, 1.2D-01, 2.2D-16, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064249D+00 Symmetry=a' + MO Center= 3.6D-01, 1.2D-01, 7.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.286814 1 H s 34 -2.286324 3 H s - 18 -1.592524 2 O py 8 -1.247801 1 H py - 40 -0.958920 3 H py 15 0.867046 2 O py - 39 0.830021 3 H px 5 0.768214 1 H py - 37 0.631713 3 H py 1 0.506728 1 H s + 2 2.287083 1 H s 34 -2.286650 3 H s + 18 -1.592831 2 O py 8 -1.247931 1 H py + 40 -0.958923 3 H py 15 0.867104 2 O py + 39 0.830047 3 H px 5 0.768218 1 H py + 37 0.631715 3 H py 1 0.506859 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203210D+00 Symmetry=a' - MO Center= 4.0D-01, 1.4D-01, 3.2D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203232D+00 Symmetry=a' + MO Center= 4.0D-01, 1.4D-01, 3.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743588 2 O s 11 -1.507310 2 O s - 13 1.147653 2 O s 2 -0.811264 1 H s - 34 -0.799238 3 H s 36 -0.726366 3 H px - 8 0.661786 1 H py 10 -0.663250 2 O s - 5 -0.618007 1 H py 39 0.597729 3 H px + 12 1.743993 2 O s 11 -1.507467 2 O s + 13 1.148023 2 O s 2 -0.810908 1 H s + 34 -0.800159 3 H s 36 -0.726311 3 H px + 8 0.661593 1 H py 10 -0.663330 2 O s + 5 -0.617943 1 H py 39 0.597984 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334100D+00 Symmetry=a' - MO Center= 2.1D-01, 8.1D-02, 3.1D-16, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334106D+00 Symmetry=a' + MO Center= 2.1D-01, 8.1D-02, 4.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672391 1 H s 34 -4.671970 3 H s - 18 -3.777963 2 O py 1 2.194543 1 H s - 33 -2.193984 3 H s 28 -1.740971 2 O d -2 - 8 -1.534421 1 H py 21 -1.199147 2 O py - 40 -1.176288 3 H py 17 1.042708 2 O px + 2 4.672216 1 H s 34 -4.671834 3 H s + 18 -3.777935 2 O py 1 2.194525 1 H s + 33 -2.194023 3 H s 28 -1.740934 2 O d -2 + 8 -1.534359 1 H py 21 -1.199161 2 O py + 40 -1.176200 3 H py 17 1.042690 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585973D+00 Symmetry=a' - MO Center= 1.3D-01, 6.0D-02, 1.3D-16, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585943D+00 Symmetry=a' + MO Center= 1.3D-01, 6.0D-02, 1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.737866 2 O s 13 4.548841 2 O s - 2 -3.283944 1 H s 34 -3.284400 3 H s - 17 2.335350 2 O px 1 -1.642175 1 H s - 33 -1.642308 3 H s 11 -1.474914 2 O s - 30 -1.012421 2 O d 0 5 0.912902 1 H py + 12 5.737900 2 O s 13 4.548895 2 O s + 2 -3.284019 1 H s 34 -3.284433 3 H s + 17 2.335201 2 O px 1 -1.642166 1 H s + 33 -1.642288 3 H s 11 -1.474844 2 O s + 30 -1.012377 2 O d 0 5 0.912918 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175575D+00 Symmetry=a" - MO Center= -1.2D-01, -1.0D-02, 7.7D-16, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175573D+00 Symmetry=a" + MO Center= -1.2D-01, -1.0D-02, 7.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150674 2 O d 1 31 -0.669787 2 O d 1 - 22 0.326007 2 O pz 9 -0.315691 1 H pz - 24 -0.316525 2 O d -1 41 -0.316164 3 H pz - 29 0.184192 2 O d -1 19 0.172182 2 O pz - 6 0.105772 1 H pz 38 0.105875 3 H pz + 26 1.150645 2 O d 1 31 -0.669761 2 O d 1 + 22 0.326011 2 O pz 9 -0.315720 1 H pz + 24 -0.316629 2 O d -1 41 -0.316142 3 H pz + 29 0.184256 2 O d -1 19 0.172183 2 O pz + 6 0.105784 1 H pz 38 0.105875 3 H pz - Vector 38 Occ=0.000000D+00 E= 3.187306D+00 Symmetry=a' - MO Center= -1.2D-01, -9.0D-03, -8.0D-16, r^2= 7.8D-01 + Vector 38 Occ=0.000000D+00 E= 3.187307D+00 Symmetry=a' + MO Center= -1.2D-01, -9.0D-03, -8.1D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950719 2 O d 2 12 0.634261 2 O s - 23 0.567918 2 O d -2 32 -0.541218 2 O d 2 - 25 -0.461168 2 O d 0 7 0.330148 1 H px - 28 -0.323398 2 O d -2 39 0.306284 3 H px - 13 0.275804 2 O s 20 -0.236056 2 O px + 27 0.950666 2 O d 2 12 0.634325 2 O s + 23 0.567896 2 O d -2 32 -0.541182 2 O d 2 + 25 -0.461298 2 O d 0 7 0.330141 1 H px + 28 -0.323372 2 O d -2 39 0.306290 3 H px + 13 0.275745 2 O s 20 -0.236085 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199756D+00 Symmetry=a" - MO Center= -7.5D-02, 3.1D-03, 2.2D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199761D+00 Symmetry=a" + MO Center= -7.5D-02, 3.1D-03, 2.6D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161817 2 O d -1 29 -0.696938 2 O d -1 - 9 0.340256 1 H pz 41 -0.339684 3 H pz - 26 0.319596 2 O d 1 31 -0.191777 2 O d 1 - 6 -0.125862 1 H pz 38 0.125547 3 H pz + 24 1.161790 2 O d -1 29 -0.696918 2 O d -1 + 9 0.340229 1 H pz 41 -0.339719 3 H pz + 26 0.319701 2 O d 1 31 -0.191832 2 O d 1 + 6 -0.125856 1 H pz 38 0.125575 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499914D+00 Symmetry=a' - MO Center= 4.7D-03, 2.5D-02, 1.4D-16, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499949D+00 Symmetry=a' + MO Center= 4.7D-03, 2.5D-02, 1.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622595 2 O s 13 1.700372 2 O s - 17 1.440664 2 O px 2 -1.382804 1 H s - 34 -1.383510 3 H s 1 -1.264984 1 H s - 33 -1.265719 3 H s 25 -1.094247 2 O d 0 - 5 0.817762 1 H py 36 0.648224 3 H px + 12 3.622628 2 O s 13 1.700414 2 O s + 17 1.440586 2 O px 2 -1.382872 1 H s + 34 -1.383503 3 H s 1 -1.265058 1 H s + 33 -1.265715 3 H s 25 -1.094206 2 O d 0 + 5 0.817828 1 H py 36 0.648213 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762759D+00 Symmetry=a' + Vector 41 Occ=0.000000D+00 E= 3.762778D+00 Symmetry=a' MO Center= -3.0D-02, 1.6D-02, -1.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448442 1 H s 34 -2.445605 3 H s - 18 -2.323259 2 O py 1 1.479853 1 H s - 33 -1.477253 3 H s 23 -1.137532 2 O d -2 - 8 -0.812807 1 H py 5 -0.804501 1 H py - 36 0.739341 3 H px 39 0.737462 3 H px + 2 2.448480 1 H s 34 -2.445942 3 H s + 18 -2.323395 2 O py 1 1.479816 1 H s + 33 -1.477490 3 H s 23 -1.137543 2 O d -2 + 8 -0.812814 1 H py 5 -0.804465 1 H py + 36 0.739371 3 H px 39 0.737548 3 H px center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Multipole analysis of the density --------------------------------- @@ -4655,23 +4651,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684840 0.310995 0.310995 0.062851 - 1 0 1 0 0.188861 -0.138962 -0.138962 0.466784 + 1 1 0 0 0.684818 0.310829 0.310829 0.063159 + 1 0 1 0 0.188868 -0.138953 -0.138953 0.466774 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.738479 -3.464555 -3.464555 2.190632 - 2 1 1 0 -0.330502 0.099825 0.099825 -0.530153 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.512660 -3.753680 -3.753680 3.994699 + 2 2 0 0 -4.738501 -3.464453 -3.464453 2.190405 + 2 1 1 0 -0.330531 0.099823 0.099823 -0.530178 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.512559 -3.753675 -3.753675 3.994792 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.861522 -2.930761 -2.930761 0.000000 + 2 0 0 2 -5.861501 -2.930750 -2.930750 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: - step= 1.00 grad=-2.3D-06 hess= 9.0D-07 energy= -76.433119 mode=accept - new step= 1.00 predicted energy= -76.433119 + step= 1.00 grad=-2.4D-06 hess= 9.2D-07 energy= -76.433121 mode=accept + new step= 1.00 predicted energy= -76.433121 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4688,9 +4684,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26239614 0.88403699 0.00000000 - 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 - 3 H 1.0000 0.66656092 -0.58026346 0.00000000 + 1 H 1.0000 0.26238471 0.88404615 0.00000000 + 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 + 3 H 1.0000 0.66654906 -0.58027181 0.00000000 Atomic Mass ----------- @@ -4699,13 +4695,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1071743499 + Effective nuclear repulsion energy (a.u.) 9.1072977577 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628508960 0.4667843516 0.0000000000 + 0.0631589200 0.4667737134 0.0000000000 Symmetry information -------------------- @@ -4746,7 +4742,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433118600894 + Total DFT energy = -76.433120777115 General Information @@ -4760,7 +4756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-06 @@ -4782,7 +4778,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 O 0.60 49 9.0 434 Grid pruning is: on Number of quadrature shells: 139 @@ -4800,7 +4796,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -4831,22 +4827,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.495857 1.670588 0.000000 -0.000006 0.000108 0.000000 - 2 O -0.211578 -0.013408 0.000000 -0.000203 0.000102 0.000000 - 3 H 1.259617 -1.096539 0.000000 0.000209 -0.000210 0.000000 + 1 H 0.495835 1.670605 0.000000 -0.000001 0.000123 0.000000 + 2 O -0.211534 -0.013410 0.000000 -0.000204 0.000086 0.000000 + 3 H 1.259595 -1.096555 0.000000 0.000205 -0.000209 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 +@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 ok ok ok ok @@ -4858,9 +4854,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00010 - 2 Stretch r3 3 2 0.96676 0.00029 - 3 Bend a3 3 2 1 103.57450 0.00004 + 1 Stretch r2 2 1 0.96657 0.00011 + 2 Stretch r3 3 2 0.96673 0.00029 + 3 Bend a3 3 2 1 103.57822 0.00005 ---------------------- @@ -4870,7 +4866,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43311860 -1.4D-06 0.00029 0.00018 0.00049 0.00097 2.4 +@ 3 -76.43312078 -1.4D-06 0.00029 0.00018 0.00048 0.00093 1.4 ok ok ok ok @@ -4882,9 +4878,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch r2 2 1 0.96657 0.00010 - 2 Stretch r3 3 2 0.96676 0.00029 - 3 Bend a3 3 2 1 103.57450 0.00004 + 1 Stretch r2 2 1 0.96657 0.00011 + 2 Stretch r3 3 2 0.96673 0.00029 + 3 Bend a3 3 2 1 103.57822 0.00005 @@ -4895,9 +4891,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.26239614 0.88403699 0.00000000 - 2 O 8.0000 -0.11196222 -0.00709523 0.00000000 - 3 H 1.0000 0.66656092 -0.58026346 0.00000000 + 1 H 1.0000 0.26238471 0.88404615 0.00000000 + 2 O 8.0000 -0.11193894 -0.00709604 0.00000000 + 3 H 1.0000 0.66654906 -0.58027181 0.00000000 Atomic Mass ----------- @@ -4906,13 +4902,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1071743499 + Effective nuclear repulsion energy (a.u.) 9.1072977577 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0628508960 0.4667843516 0.0000000000 + 0.0631589200 0.4667737134 0.0000000000 Symmetry information -------------------- @@ -4940,16 +4936,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.96657 0.00287 - 2 Stretch r3 3 2 0.96676 0.09396 - 3 Bend a3 3 2 1 103.57450 8.50450 + 2 Stretch r3 3 2 0.96673 0.09393 + 3 Bend a3 3 2 1 103.57822 8.50822 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 H | 1.82656 | 0.96657 - 3 H | 2 O | 1.82691 | 0.96676 + 2 O | 1 H | 1.82655 | 0.96657 + 3 H | 2 O | 1.82686 | 0.96673 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -4961,7 +4957,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 H | 2 O | 3 H | 103.57 + 1 H | 2 O | 3 H | 103.58 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -4969,7 +4965,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 1.6s wall: 1.9s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -4986,6 +4982,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- + ncent_ecp + ncent_ecp + ncent_ecp + ncent_ecp + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine NWChem DFT Module ----------------- @@ -5017,7 +5025,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -5057,7 +5065,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -5072,65 +5080,64 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004549559 - DFT-D3 Model - s8 scale factor : -0.000004549261 - sr6 scale factor : - Loading old vectors from job with title : H2O - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - Integral file = ./dft_bsse.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57352 - No. of bits per label = 8 No. of bits per value = 64 - + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + Local filesystem for scratch_dir #quartets = 1.814D+04 #integrals = 1.948D+05 #direct = 0.0% #cached =100.0% + Integral file = ./dft_bsse.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 590462 + No. of bits per label = 8 No. of bits per value = 64 + + File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305860 + Max. records in memory = 12 Max. recs in file = 3148880 - Grid integrated density: 10.000000085241 + Grid integrated density: 10.000000085111 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.59 12592960 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 25.74 25737026 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059721 -8.55D+01 6.76D-06 9.17D-08 2.6 - Grid integrated density: 10.000000085295 + d= 0,ls=0.0,diis 1 -76.4331059794 -8.55D+01 6.94D-06 9.79D-08 1.5 + Grid integrated density: 10.000000085168 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059596 1.25D-08 5.13D-06 2.14D-07 2.7 + d= 0,ls=0.0,diis 2 -76.4331059661 1.33D-08 5.30D-06 2.28D-07 1.6 - Total DFT energy = -76.433105959636 - One electron energy = -122.757342013697 - Coulomb energy = 46.519292117039 - Exchange-Corr. energy = -9.302225863599 - Nuclear repulsion energy = 9.107174349883 + Total DFT energy = -76.433105966117 + One electron energy = -122.757533164645 + Coulomb energy = 46.519367968336 + Exchange-Corr. energy = -9.302233977996 + Nuclear repulsion energy = 9.107297757747 - Dispersion correction = -0.000004549261 + Dispersion correction = -0.000004549559 - Numeric. integr. density = 10.000000085295 + Numeric. integr. density = 10.000000085168 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -5138,407 +5145,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.1D-01, -7.1D-03, -1.2D-18, r^2= 1.5D-02 + MO Center= -1.1D-01, -7.1D-03, 9.1D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s - Vector 2 Occ=2.000000D+00 E=-9.419638D-01 - MO Center= 8.5D-02, 4.7D-02, -1.9D-15, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.419674D-01 + MO Center= 8.5D-02, 4.7D-02, -6.8D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.449462 2 O s 12 0.358321 2 O s - 1 0.217334 1 H s 33 0.217202 3 H s - 14 0.111660 2 O px 13 0.076421 2 O s - 5 -0.042704 1 H py 2 -0.036415 1 H s - 34 -0.036456 3 H s 36 -0.031117 3 H px + 11 0.449462 2 O s 12 0.358312 2 O s + 1 0.217332 1 H s 33 0.217213 3 H s + 14 0.111659 2 O px 13 0.076418 2 O s + 5 -0.042704 1 H py 2 -0.036416 1 H s + 34 -0.036452 3 H s 36 -0.031118 3 H px - Vector 3 Occ=2.000000D+00 E=-4.856885D-01 - MO Center= 9.7D-02, 5.0D-02, -1.9D-15, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.857004D-01 + MO Center= 9.7D-02, 5.0D-02, -2.6D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.495969 2 O py 1 0.368036 1 H s - 33 -0.368006 3 H s 18 0.137718 2 O py - 14 -0.136822 2 O px 2 0.126676 1 H s - 34 -0.126659 3 H s 36 0.038847 3 H px - 28 -0.038648 2 O d -2 17 -0.038008 2 O px + 15 0.495967 2 O py 1 0.368043 1 H s + 33 -0.368015 3 H s 18 0.137703 2 O py + 14 -0.136827 2 O px 2 0.126679 1 H s + 34 -0.126663 3 H s 36 0.038846 3 H px + 28 -0.038650 2 O d -2 17 -0.038004 2 O px - Vector 4 Occ=2.000000D+00 E=-3.484747D-01 - MO Center= -1.7D-01, -2.2D-02, 1.6D-14, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.484689D-01 + MO Center= -1.7D-01, -2.2D-02, 1.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.528060 2 O px 12 -0.340662 2 O s - 17 0.273124 2 O px 1 0.216060 1 H s - 33 0.216084 3 H s 11 -0.175235 2 O s - 15 0.145692 2 O py 13 -0.106841 2 O s - 18 0.075345 2 O py 2 0.074296 1 H s + 14 0.528065 2 O px 12 -0.340658 2 O s + 17 0.273131 2 O px 1 0.216055 1 H s + 33 0.216076 3 H s 11 -0.175230 2 O s + 15 0.145698 2 O py 13 -0.106840 2 O s + 18 0.075350 2 O py 2 0.074295 1 H s - Vector 5 Occ=2.000000D+00 E=-2.663631D-01 - MO Center= -6.7D-02, 5.2D-03, -1.1D-14, r^2= 7.3D-01 + Vector 5 Occ=2.000000D+00 E=-2.663640D-01 + MO Center= -6.7D-02, 5.2D-03, -3.0D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631695 2 O pz 19 0.415059 2 O pz 22 0.099174 2 O pz 6 0.028439 1 H pz - 38 0.028432 3 H pz 9 0.027569 1 H pz + 38 0.028433 3 H pz 9 0.027569 1 H pz 41 0.027567 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.680532D-02 - MO Center= 7.2D-01, 2.2D-01, -1.5D-12, r^2= 6.5D+00 + Vector 6 Occ=0.000000D+00 E=-3.680338D-02 + MO Center= 7.2D-01, 2.2D-01, 4.8D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.474757 1 H s 35 0.475140 3 H s - 12 -0.272282 2 O s 13 -0.268459 2 O s - 2 0.229691 1 H s 34 0.229887 3 H s - 14 -0.163989 2 O px 17 -0.141383 2 O px - 11 -0.139317 2 O s 1 0.070287 1 H s + 3 0.474788 1 H s 35 0.475131 3 H s + 12 -0.272286 2 O s 13 -0.268479 2 O s + 2 0.229702 1 H s 34 0.229878 3 H s + 14 -0.163975 2 O px 17 -0.141372 2 O px + 11 -0.139317 2 O s 1 0.070290 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807803D-02 - MO Center= 7.0D-01, 2.2D-01, -4.0D-14, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807870D-02 + MO Center= 7.0D-01, 2.2D-01, -3.9D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.207242 1 H s 35 -2.206885 3 H s - 2 0.392921 1 H s 34 -0.392849 3 H s - 21 -0.382093 2 O py 15 -0.190833 2 O py - 18 -0.179056 2 O py 20 0.105448 2 O px - 14 0.052677 2 O px 17 0.049413 2 O px + 3 2.207229 1 H s 35 -2.206909 3 H s + 2 0.392917 1 H s 34 -0.392852 3 H s + 21 -0.382099 2 O py 15 -0.190825 2 O py + 18 -0.179050 2 O py 20 0.105450 2 O px + 14 0.052673 2 O px 17 0.049412 2 O px - Vector 8 Occ=0.000000D+00 E= 8.998311D-02 - MO Center= -3.7D-01, -7.8D-02, -7.4D-12, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.998428D-02 + MO Center= -3.7D-01, -7.8D-02, 1.4D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.038118 2 O s 20 1.310935 2 O px - 2 -0.998474 1 H s 34 -0.997808 3 H s - 3 -0.799121 1 H s 35 -0.800344 3 H s - 21 0.361760 2 O py 8 0.312377 1 H py - 39 0.266872 3 H px 14 -0.251216 2 O px + 13 3.038151 2 O s 20 1.310978 2 O px + 2 -0.998485 1 H s 34 -0.997889 3 H s + 3 -0.799162 1 H s 35 -0.800258 3 H s + 21 0.361775 2 O py 8 0.312385 1 H py + 39 0.266826 3 H px 14 -0.251207 2 O px - Vector 9 Occ=0.000000D+00 E= 1.060588D-01 - MO Center= -2.4D-01, -4.3D-02, 5.8D-12, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.060582D-01 + MO Center= -2.4D-01, -4.3D-02, -3.9D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.268421 2 O pz 19 -0.281387 2 O pz - 16 -0.252805 2 O pz 9 -0.138866 1 H pz - 41 -0.138733 3 H pz 31 -0.031602 2 O d 1 + 22 1.268438 2 O pz 19 -0.281377 2 O pz + 16 -0.252803 2 O pz 9 -0.138873 1 H pz + 41 -0.138755 3 H pz 31 -0.031604 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172916D-01 - MO Center= 3.5D-01, 1.2D-01, 3.3D-12, r^2= 7.8D+00 + MO Center= 3.5D-01, 1.2D-01, 2.3D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.160561 2 O s 20 -0.868402 2 O px - 35 -0.603010 3 H s 3 -0.597517 1 H s - 8 0.336219 1 H py 2 0.333729 1 H s - 34 0.334124 3 H s 39 0.307696 3 H px - 12 -0.268843 2 O s 21 -0.240421 2 O py + 13 1.160732 2 O s 20 -0.868356 2 O px + 35 -0.602758 3 H s 3 -0.597841 1 H s + 8 0.336304 1 H py 2 0.333678 1 H s + 34 0.334031 3 H s 39 0.307652 3 H px + 12 -0.268819 2 O s 21 -0.240329 2 O py - Vector 11 Occ=0.000000D+00 E= 1.317086D-01 - MO Center= 7.2D-01, 2.3D-01, 1.5D-14, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E= 1.317134D-01 + MO Center= 7.2D-01, 2.2D-01, -9.0D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.278403 1 H s 35 -2.276082 3 H s - 21 -0.820424 2 O py 39 0.587781 3 H px - 8 -0.551001 1 H py 7 -0.356943 1 H px - 15 0.339668 2 O py 40 -0.289264 3 H py - 20 0.226901 2 O px 2 0.211129 1 H s + 3 2.278493 1 H s 35 -2.276415 3 H s + 21 -0.820757 2 O py 39 0.587880 3 H px + 8 -0.550979 1 H py 7 -0.356920 1 H px + 15 0.339666 2 O py 40 -0.289327 3 H py + 20 0.226942 2 O px 2 0.211334 1 H s - Vector 12 Occ=0.000000D+00 E= 1.648654D-01 - MO Center= -4.7D-01, -1.1D-01, 1.9D-14, r^2= 8.0D+00 + Vector 12 Occ=0.000000D+00 E= 1.648673D-01 + MO Center= -4.7D-01, -1.1D-01, 2.0D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.677452 2 O py 2 -2.196220 1 H s - 34 2.197091 3 H s 3 -2.185257 1 H s - 35 2.185616 3 H s 20 -0.739183 2 O px - 18 0.253424 2 O py 8 0.227564 1 H py - 40 0.183348 3 H py 1 -0.171864 1 H s + 21 2.677423 2 O py 2 -2.196266 1 H s + 34 2.197046 3 H s 3 -2.185053 1 H s + 35 2.185374 3 H s 20 -0.739147 2 O px + 18 0.253453 2 O py 8 0.227496 1 H py + 40 0.183298 3 H py 1 -0.171881 1 H s - Vector 13 Occ=0.000000D+00 E= 2.059489D-01 - MO Center= 1.6D-01, 6.8D-02, -7.4D-13, r^2= 4.9D+00 + Vector 13 Occ=0.000000D+00 E= 2.059455D-01 + MO Center= 1.6D-01, 6.8D-02, -8.8D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.724835 2 O s 2 -2.252161 1 H s - 34 -2.251288 3 H s 20 0.592606 2 O px - 7 0.559096 1 H px 3 -0.427866 1 H s - 35 -0.427916 3 H s 39 0.416113 3 H px - 40 0.394231 3 H py 17 0.217593 2 O px + 13 4.724994 2 O s 2 -2.252173 1 H s + 34 -2.251390 3 H s 20 0.592592 2 O px + 7 0.559084 1 H px 3 -0.427894 1 H s + 35 -0.427938 3 H s 39 0.416083 3 H px + 40 0.394194 3 H py 17 0.217600 2 O px - Vector 14 Occ=0.000000D+00 E= 2.580796D-01 - MO Center= 4.9D-01, 1.6D-01, 8.6D-15, r^2= 3.8D+00 + Vector 14 Occ=0.000000D+00 E= 2.580786D-01 + MO Center= 4.9D-01, 1.6D-01, 1.6D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092440 1 H pz 41 -1.093085 3 H pz - 29 -0.069087 2 O d -1 24 0.034542 2 O d -1 + 9 1.092467 1 H pz 41 -1.093044 3 H pz + 29 -0.069093 2 O d -1 24 0.034543 2 O d -1 - Vector 15 Occ=0.000000D+00 E= 2.691904D-01 - MO Center= 9.8D-03, 2.7D-02, -4.5D-13, r^2= 5.2D+00 + Vector 15 Occ=0.000000D+00 E= 2.691991D-01 + MO Center= 9.9D-03, 2.7D-02, -1.7D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.638692 2 O s 2 -2.324178 1 H s - 34 -2.323179 3 H s 20 1.918456 2 O px - 7 -0.699922 1 H px 17 0.640524 2 O px - 40 -0.553096 3 H py 21 0.529737 2 O py - 39 -0.484854 3 H px 3 -0.387868 1 H s + 13 4.638549 2 O s 2 -2.324083 1 H s + 34 -2.323189 3 H s 20 1.918443 2 O px + 7 -0.699999 1 H px 17 0.640536 2 O px + 40 -0.553117 3 H py 21 0.529704 2 O py + 39 -0.484933 3 H px 3 -0.387831 1 H s - Vector 16 Occ=0.000000D+00 E= 2.981185D-01 - MO Center= 3.0D-01, 1.1D-01, 8.3D-13, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.981256D-01 + MO Center= 3.0D-01, 1.1D-01, 6.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.280714 2 O pz 9 -1.162102 1 H pz - 41 -1.161228 3 H pz 19 0.557160 2 O pz - 16 0.165465 2 O pz + 22 1.280742 2 O pz 9 -1.162086 1 H pz + 41 -1.161304 3 H pz 19 0.557184 2 O pz + 16 0.165472 2 O pz - Vector 17 Occ=0.000000D+00 E= 4.214892D-01 - MO Center= 3.9D-01, 1.3D-01, 5.0D-15, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.214877D-01 + MO Center= 3.9D-01, 1.3D-01, 1.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.226224 2 O py 40 -2.157390 3 H py - 7 1.694432 1 H px 8 -1.501252 1 H py - 3 -1.075384 1 H s 35 1.075361 3 H s - 39 -0.684582 3 H px 20 -0.614411 2 O px - 2 0.532991 1 H s 34 -0.533163 3 H s + 21 2.226328 2 O py 40 -2.157366 3 H py + 7 1.694389 1 H px 8 -1.501197 1 H py + 3 -1.075425 1 H s 35 1.075404 3 H s + 39 -0.684576 3 H px 20 -0.614438 2 O px + 2 0.532803 1 H s 34 -0.532956 3 H s - Vector 18 Occ=0.000000D+00 E= 4.755945D-01 - MO Center= 6.5D-01, 2.0D-01, -1.4D-13, r^2= 5.0D+00 + Vector 18 Occ=0.000000D+00 E= 4.756002D-01 + MO Center= 6.5D-01, 2.0D-01, -1.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.046389 2 O s 34 -2.694262 3 H s - 2 -2.675353 1 H s 12 2.380272 2 O s - 8 1.531531 1 H py 39 1.442885 3 H px - 40 -0.934834 3 H py 7 0.757406 1 H px - 35 -0.600319 3 H s 3 -0.595714 1 H s + 13 5.046543 2 O s 34 -2.693383 3 H s + 2 -2.676451 1 H s 12 2.380334 2 O s + 8 1.532138 1 H py 39 1.442489 3 H px + 40 -0.934434 3 H py 7 0.757456 1 H px + 35 -0.600083 3 H s 3 -0.595960 1 H s - Vector 19 Occ=0.000000D+00 E= 4.956390D-01 - MO Center= 5.2D-01, 1.7D-01, 1.3D-14, r^2= 4.9D+00 + Vector 19 Occ=0.000000D+00 E= 4.956439D-01 + MO Center= 5.2D-01, 1.7D-01, -2.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.237631 1 H s 34 -6.225044 3 H s - 8 -3.228514 1 H py 40 -2.478956 3 H py - 39 2.134050 3 H px 21 -1.504900 2 O py - 3 1.347132 1 H s 35 -1.344717 3 H s - 18 -1.193860 2 O py 7 -0.563670 1 H px + 2 6.237390 1 H s 34 -6.226122 3 H s + 8 -3.228291 1 H py 40 -2.479218 3 H py + 39 2.134383 3 H px 21 -1.505103 2 O py + 3 1.347072 1 H s 35 -1.344910 3 H s + 18 -1.193918 2 O py 7 -0.563493 1 H px - Vector 20 Occ=0.000000D+00 E= 5.875731D-01 - MO Center= 3.4D-02, 3.3D-02, -1.6D-14, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.875809D-01 + MO Center= 3.4D-02, 3.3D-02, -3.0D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.156498 1 H s 34 -6.159096 3 H s - 21 -2.195163 2 O py 8 -1.814201 1 H py - 40 -1.495432 3 H py 39 1.036594 3 H px - 18 -0.943672 2 O py 3 0.794068 1 H s - 35 -0.794372 3 H s 20 0.606193 2 O px + 2 6.156009 1 H s 34 -6.158336 3 H s + 21 -2.195105 2 O py 8 -1.813935 1 H py + 40 -1.495147 3 H py 39 1.036303 3 H px + 18 -0.943585 2 O py 3 0.794016 1 H s + 35 -0.794288 3 H s 20 0.606138 2 O px - Vector 21 Occ=0.000000D+00 E= 7.039066D-01 - MO Center= 2.7D-01, 9.7D-02, 8.1D-14, r^2= 3.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.038987D-01 + MO Center= 2.7D-01, 9.7D-02, -3.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976736 2 O s 2 -3.981891 1 H s - 34 -3.982329 3 H s 20 1.436858 2 O px - 12 1.302706 2 O s 30 -0.609029 2 O d 0 - 1 0.563002 1 H s 33 0.562893 3 H s - 39 0.528657 3 H px 8 0.438505 1 H py + 13 5.976729 2 O s 2 -3.981902 1 H s + 34 -3.982293 3 H s 20 1.436754 2 O px + 12 1.302710 2 O s 30 -0.608998 2 O d 0 + 1 0.562994 1 H s 33 0.562895 3 H s + 39 0.528623 3 H px 8 0.438549 1 H py - Vector 22 Occ=0.000000D+00 E= 8.691299D-01 - MO Center= -4.0D-01, -8.5D-02, 3.2D-13, r^2= 2.0D+00 + Vector 22 Occ=0.000000D+00 E= 8.691248D-01 + MO Center= -4.0D-01, -8.5D-02, 3.9D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.040621 2 O d 1 22 -0.798068 2 O pz - 9 0.588400 1 H pz 41 0.588388 3 H pz - 29 -0.287093 2 O d -1 16 -0.253325 2 O pz - 19 0.075896 2 O pz + 31 1.040614 2 O d 1 22 -0.798067 2 O pz + 9 0.588398 1 H pz 41 0.588387 3 H pz + 29 -0.287101 2 O d -1 16 -0.253327 2 O pz + 19 0.075890 2 O pz - Vector 23 Occ=0.000000D+00 E= 8.807374D-01 - MO Center= -3.9D-01, -8.3D-02, -1.8D-14, r^2= 2.1D+00 + Vector 23 Occ=0.000000D+00 E= 8.807316D-01 + MO Center= -3.9D-01, -8.3D-02, -2.6D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109393 2 O s 32 -0.818677 2 O d 2 - 2 -0.763495 1 H s 34 -0.763753 3 H s - 7 0.702451 1 H px 39 0.684106 3 H px - 12 0.623785 2 O s 30 0.534141 2 O d 0 - 20 -0.502374 2 O px 28 -0.489011 2 O d -2 + 13 1.109408 2 O s 32 -0.818609 2 O d 2 + 2 -0.763536 1 H s 34 -0.763767 3 H s + 7 0.702429 1 H px 39 0.684120 3 H px + 12 0.623857 2 O s 30 0.534236 2 O d 0 + 20 -0.502402 2 O px 28 -0.488983 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 9.143379D-01 - MO Center= 3.6D-02, 3.4D-02, -2.6D-15, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E= 9.143391D-01 + MO Center= 3.6D-02, 3.4D-02, -8.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.160456 2 O d -1 9 -0.785131 1 H pz - 41 0.785085 3 H pz 31 0.320182 2 O d 1 - 6 0.052288 1 H pz 38 -0.052329 3 H pz + 29 1.160460 2 O d -1 9 -0.785135 1 H pz + 41 0.785093 3 H pz 31 0.320192 2 O d 1 + 6 0.052289 1 H pz 38 -0.052326 3 H pz - Vector 25 Occ=0.000000D+00 E= 1.014799D+00 - MO Center= 1.4D-01, 6.3D-02, 1.0D-13, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 1.014821D+00 + MO Center= 1.4D-01, 6.3D-02, 3.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.568999 2 O s 2 -2.551523 1 H s - 34 -2.550792 3 H s 12 1.499486 2 O s - 17 1.189811 2 O px 20 0.763528 2 O px - 8 0.741884 1 H py 40 -0.690965 3 H py - 32 0.599213 2 O d 2 14 -0.538900 2 O px + 13 3.569016 2 O s 2 -2.551493 1 H s + 34 -2.550839 3 H s 12 1.499456 2 O s + 17 1.189813 2 O px 20 0.763599 2 O px + 8 0.741850 1 H py 40 -0.691028 3 H py + 32 0.599302 2 O d 2 14 -0.538900 2 O px - Vector 26 Occ=0.000000D+00 E= 1.144503D+00 - MO Center= 2.2D-01, 8.4D-02, -2.2D-14, r^2= 1.6D+00 + Vector 26 Occ=0.000000D+00 E= 1.144512D+00 + MO Center= 2.2D-01, 8.4D-02, 6.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617429 2 O pz 16 -0.945568 2 O pz - 9 -0.634363 1 H pz 41 -0.634011 3 H pz - 31 -0.429871 2 O d 1 22 0.170012 2 O pz - 29 0.118839 2 O d -1 + 19 1.617465 2 O pz 16 -0.945569 2 O pz + 9 -0.634376 1 H pz 41 -0.634061 3 H pz + 31 -0.429888 2 O d 1 22 0.170045 2 O pz + 29 0.118822 2 O d -1 - Vector 27 Occ=0.000000D+00 E= 1.175256D+00 - MO Center= -2.6D-01, -4.7D-02, -1.0D-14, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.175266D+00 + MO Center= -2.6D-01, -4.7D-02, -9.7D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.758130 1 H s 34 -4.755406 3 H s - 18 -1.945756 2 O py 8 -1.640447 1 H py - 39 1.499936 3 H px 21 -1.079252 2 O py - 40 -1.014605 3 H py 7 -0.767126 1 H px - 28 0.678258 2 O d -2 15 0.573226 2 O py + 2 4.758134 1 H s 34 -4.755697 3 H s + 18 -1.945793 2 O py 8 -1.640433 1 H py + 39 1.499978 3 H px 21 -1.079426 2 O py + 40 -1.014582 3 H py 7 -0.767186 1 H px + 28 0.678249 2 O d -2 15 0.573208 2 O py - Vector 28 Occ=0.000000D+00 E= 1.261480D+00 - MO Center= -2.3D-01, -4.0D-02, -1.2D-13, r^2= 1.8D+00 + Vector 28 Occ=0.000000D+00 E= 1.261481D+00 + MO Center= -2.3D-01, -4.0D-02, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588646 2 O s 17 1.529346 2 O px - 1 -0.867050 1 H s 33 -0.866323 3 H s - 30 -0.769436 2 O d 0 14 -0.631524 2 O px - 11 0.516464 2 O s 12 -0.427361 2 O s - 18 0.420378 2 O py 34 -0.380452 3 H s + 13 1.588560 2 O s 17 1.529300 2 O px + 1 -0.867025 1 H s 33 -0.866374 3 H s + 30 -0.769446 2 O d 0 14 -0.631510 2 O px + 11 0.516455 2 O s 12 -0.427376 2 O s + 18 0.420543 2 O py 34 -0.379949 3 H s - Vector 29 Occ=0.000000D+00 E= 1.679548D+00 - MO Center= 3.0D-01, 1.1D-01, -2.4D-15, r^2= 1.8D+00 + Vector 29 Occ=0.000000D+00 E= 1.679552D+00 + MO Center= 3.0D-01, 1.1D-01, 2.8D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.048361 2 O py 2 -0.877221 1 H s - 34 0.877053 3 H s 18 0.787891 2 O py - 7 0.770042 1 H px 4 -0.759261 1 H px - 37 0.647265 3 H py 39 -0.576221 3 H px - 28 0.566872 2 O d -2 40 -0.536869 3 H py + 21 1.048311 2 O py 2 -0.876873 1 H s + 34 0.876723 3 H s 18 0.787657 2 O py + 7 0.769967 1 H px 4 -0.759307 1 H px + 37 0.647273 3 H py 39 -0.576076 3 H px + 28 0.566854 2 O d -2 40 -0.536971 3 H py - Vector 30 Occ=0.000000D+00 E= 1.692363D+00 - MO Center= 2.6D-01, 9.5D-02, 2.1D-15, r^2= 1.5D+00 + Vector 30 Occ=0.000000D+00 E= 1.692380D+00 + MO Center= 2.6D-01, 9.5D-02, -2.7D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939707 1 H pz 38 -0.940708 3 H pz - 29 -0.837574 2 O d -1 31 -0.231435 2 O d 1 - 9 -0.098290 1 H pz 41 0.098526 3 H pz - 24 0.070934 2 O d -1 + 6 0.939775 1 H pz 38 -0.940672 3 H pz + 29 -0.837636 2 O d -1 31 -0.231423 2 O d 1 + 9 -0.098275 1 H pz 41 0.098486 3 H pz + 24 0.070936 2 O d -1 - Vector 31 Occ=0.000000D+00 E= 1.791325D+00 - MO Center= 4.0D-01, 1.4D-01, 1.0D-14, r^2= 1.4D+00 + Vector 31 Occ=0.000000D+00 E= 1.791321D+00 + MO Center= 4.0D-01, 1.4D-01, -1.8D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990179 1 H pz 38 0.989016 3 H pz - 19 -0.791786 2 O pz 31 0.686646 2 O d 1 - 29 -0.190104 2 O d -1 22 0.178070 2 O pz - 9 -0.086927 1 H pz 41 -0.086992 3 H pz + 6 0.990117 1 H pz 38 0.989075 3 H pz + 19 -0.791777 2 O pz 31 0.686629 2 O d 1 + 29 -0.190037 2 O d -1 22 0.178081 2 O pz + 9 -0.086940 1 H pz 41 -0.086998 3 H pz 26 -0.061750 2 O d 1 - Vector 32 Occ=0.000000D+00 E= 2.046162D+00 - MO Center= 2.1D-01, 8.1D-02, -1.2D-15, r^2= 1.6D+00 + Vector 32 Occ=0.000000D+00 E= 2.046211D+00 + MO Center= 2.1D-01, 8.1D-02, 2.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.780968 2 O s 13 1.378386 2 O s - 32 -1.254107 2 O d 2 2 -1.107926 1 H s - 34 -1.112714 3 H s 4 1.065849 1 H px - 37 0.875663 3 H py 28 -0.750059 2 O d -2 - 36 0.718085 3 H px 11 -0.698993 2 O s + 12 1.780759 2 O s 13 1.378195 2 O s + 32 -1.254216 2 O d 2 2 -1.108002 1 H s + 34 -1.112292 3 H s 4 1.065912 1 H px + 37 0.875606 3 H py 28 -0.750043 2 O d -2 + 36 0.718227 3 H px 11 -0.698840 2 O s - Vector 33 Occ=0.000000D+00 E= 2.064228D+00 - MO Center= 3.6D-01, 1.2D-01, 1.0D-15, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.064249D+00 + MO Center= 3.6D-01, 1.2D-01, -1.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.286936 1 H s 34 -2.286236 3 H s - 18 -1.592515 2 O py 8 -1.247823 1 H py - 40 -0.958919 3 H py 15 0.867047 2 O py - 39 0.829993 3 H px 5 0.768228 1 H py - 37 0.631611 3 H py 1 0.506748 1 H s + 2 2.287193 1 H s 34 -2.286565 3 H s + 18 -1.592820 2 O py 8 -1.247950 1 H py + 40 -0.958920 3 H py 15 0.867106 2 O py + 39 0.830021 3 H px 5 0.768231 1 H py + 37 0.631620 3 H py 1 0.506875 1 H s - Vector 34 Occ=0.000000D+00 E= 2.203246D+00 - MO Center= 4.0D-01, 1.4D-01, 9.3D-17, r^2= 1.4D+00 + Vector 34 Occ=0.000000D+00 E= 2.203270D+00 + MO Center= 4.0D-01, 1.4D-01, 9.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.743484 2 O s 11 -1.507315 2 O s - 13 1.147570 2 O s 2 -0.811429 1 H s - 34 -0.798980 3 H s 36 -0.726316 3 H px - 8 0.661869 1 H py 10 -0.663244 2 O s - 5 -0.618090 1 H py 39 0.597670 3 H px + 12 1.743885 2 O s 11 -1.507472 2 O s + 13 1.147937 2 O s 2 -0.811057 1 H s + 34 -0.799914 3 H s 36 -0.726260 3 H px + 8 0.661671 1 H py 10 -0.663324 2 O s + 5 -0.618027 1 H py 39 0.597930 3 H px - Vector 35 Occ=0.000000D+00 E= 2.334098D+00 - MO Center= 2.1D-01, 8.1D-02, 6.3D-15, r^2= 1.7D+00 + Vector 35 Occ=0.000000D+00 E= 2.334105D+00 + MO Center= 2.1D-01, 8.1D-02, 5.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.672317 1 H s 34 -4.672065 3 H s - 18 -3.777955 2 O py 1 2.194518 1 H s - 33 -2.194016 3 H s 28 -1.740963 2 O d -2 - 8 -1.534395 1 H py 21 -1.199144 2 O py - 40 -1.176309 3 H py 17 1.042768 2 O px + 2 4.672153 1 H s 34 -4.671930 3 H s + 18 -3.777932 2 O py 1 2.194503 1 H s + 33 -2.194054 3 H s 28 -1.740927 2 O d -2 + 8 -1.534338 1 H py 21 -1.199160 2 O py + 40 -1.176222 3 H py 17 1.042748 2 O px - Vector 36 Occ=0.000000D+00 E= 2.585979D+00 - MO Center= 1.3D-01, 6.0D-02, -5.9D-14, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.585949D+00 + MO Center= 1.3D-01, 6.0D-02, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.737991 2 O s 13 4.548927 2 O s - 2 -3.284095 1 H s 34 -3.284377 3 H s - 17 2.335359 2 O px 1 -1.642216 1 H s - 33 -1.642270 3 H s 11 -1.474997 2 O s - 30 -1.012416 2 O d 0 5 0.912890 1 H py + 12 5.738031 2 O s 13 4.548986 2 O s + 2 -3.284167 1 H s 34 -3.284418 3 H s + 17 2.335212 2 O px 1 -1.642204 1 H s + 33 -1.642252 3 H s 11 -1.474930 2 O s + 30 -1.012372 2 O d 0 5 0.912904 1 H py - Vector 37 Occ=0.000000D+00 E= 3.175581D+00 - MO Center= -1.2D-01, -1.0D-02, 1.3D-14, r^2= 7.6D-01 + Vector 37 Occ=0.000000D+00 E= 3.175579D+00 + MO Center= -1.2D-01, -1.0D-02, 1.2D-15, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.150679 2 O d 1 31 -0.669790 2 O d 1 - 22 0.326007 2 O pz 9 -0.315688 1 H pz - 24 -0.316509 2 O d -1 41 -0.316170 3 H pz - 29 0.184183 2 O d -1 19 0.172186 2 O pz - 6 0.105771 1 H pz 38 0.105876 3 H pz + 26 1.150650 2 O d 1 31 -0.669765 2 O d 1 + 22 0.326011 2 O pz 9 -0.315716 1 H pz + 24 -0.316612 2 O d -1 41 -0.316148 3 H pz + 29 0.184246 2 O d -1 19 0.172188 2 O pz + 6 0.105783 1 H pz 38 0.105876 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187313D+00 - MO Center= -1.2D-01, -9.0D-03, -1.4D-14, r^2= 7.8D-01 + MO Center= -1.2D-01, -9.0D-03, -1.4D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.950719 2 O d 2 12 0.634311 2 O s - 23 0.567917 2 O d -2 32 -0.541221 2 O d 2 - 25 -0.461169 2 O d 0 7 0.330152 1 H px - 28 -0.323399 2 O d -2 39 0.306291 3 H px - 13 0.275833 2 O s 20 -0.236051 2 O px + 27 0.950666 2 O d 2 12 0.634371 2 O s + 23 0.567896 2 O d -2 32 -0.541184 2 O d 2 + 25 -0.461298 2 O d 0 7 0.330145 1 H px + 28 -0.323373 2 O d -2 39 0.306297 3 H px + 13 0.275773 2 O s 20 -0.236080 2 O px - Vector 39 Occ=0.000000D+00 E= 3.199765D+00 - MO Center= -7.5D-02, 3.1D-03, 5.4D-16, r^2= 7.6D-01 + Vector 39 Occ=0.000000D+00 E= 3.199769D+00 + MO Center= -7.5D-02, 3.1D-03, 7.2D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.161821 2 O d -1 29 -0.696941 2 O d -1 - 9 0.340260 1 H pz 41 -0.339680 3 H pz - 26 0.319580 2 O d 1 31 -0.191768 2 O d 1 - 6 -0.125863 1 H pz 38 0.125545 3 H pz + 24 1.161795 2 O d -1 29 -0.696921 2 O d -1 + 9 0.340234 1 H pz 41 -0.339715 3 H pz + 26 0.319684 2 O d 1 31 -0.191823 2 O d 1 + 6 -0.125858 1 H pz 38 0.125572 3 H pz - Vector 40 Occ=0.000000D+00 E= 3.499918D+00 - MO Center= 4.7D-03, 2.5D-02, -2.5D-14, r^2= 8.9D-01 + Vector 40 Occ=0.000000D+00 E= 3.499953D+00 + MO Center= 4.7D-03, 2.5D-02, -1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.622526 2 O s 13 1.700326 2 O s - 17 1.440646 2 O px 2 -1.382766 1 H s - 34 -1.383476 3 H s 1 -1.264968 1 H s - 33 -1.265708 3 H s 25 -1.094250 2 O d 0 - 5 0.817754 1 H py 36 0.648223 3 H px + 12 3.622556 2 O s 13 1.700365 2 O s + 17 1.440567 2 O px 2 -1.382832 1 H s + 34 -1.383468 3 H s 1 -1.265042 1 H s + 33 -1.265704 3 H s 25 -1.094209 2 O d 0 + 5 0.817821 1 H py 36 0.648213 3 H px - Vector 41 Occ=0.000000D+00 E= 3.762771D+00 - MO Center= -3.0D-02, 1.6D-02, 2.9D-15, r^2= 8.9D-01 + Vector 41 Occ=0.000000D+00 E= 3.762792D+00 + MO Center= -3.0D-02, 1.6D-02, -5.1D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.448432 1 H s 34 -2.445573 3 H s - 18 -2.323247 2 O py 1 1.479859 1 H s - 33 -1.477235 3 H s 23 -1.137531 2 O d -2 - 8 -0.812803 1 H py 5 -0.804508 1 H py - 36 0.739335 3 H px 39 0.737454 3 H px + 2 2.448465 1 H s 34 -2.445907 3 H s + 18 -2.323380 2 O py 1 1.479821 1 H s + 33 -1.477473 3 H s 23 -1.137542 2 O d -2 + 8 -0.812808 1 H py 5 -0.804472 1 H py + 36 0.739365 3 H px 39 0.737539 3 H px center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Multipole analysis of the density --------------------------------- @@ -5547,19 +5554,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.684744 0.310947 0.310947 0.062851 - 1 0 1 0 0.188902 -0.138941 -0.138941 0.466784 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 0.684722 0.310782 0.310782 0.063159 + 1 0 1 0 0.188904 -0.138935 -0.138935 0.466774 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -4.738586 -3.464609 -3.464609 2.190632 - 2 1 1 0 -0.330463 0.099845 0.099845 -0.530153 + 2 2 0 0 -4.738611 -3.464508 -3.464508 2.190405 + 2 1 1 0 -0.330492 0.099843 0.099843 -0.530178 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -3.512827 -3.753763 -3.753763 3.994699 + 2 0 2 0 -3.512734 -3.753763 -3.753763 3.994792 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.861543 -2.930771 -2.930771 0.000000 + 2 0 0 2 -5.861520 -2.930760 -2.930760 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values HESSIAN: the one electron contributions are done in 0.0s @@ -5568,12 +5575,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 1.3s + HESSIAN: the two electron contributions are done in 0.7s NWChem CPHF Module ------------------ @@ -5589,10 +5596,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 90 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57350 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -5601,9 +5609,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085260 + Grid integrated density: 10.000000085131 Requested integration accuracy: 0.10E-13 - SCF residual: 1.170254101582567E-004 + SCF residual: 1.209961987287972E-004 Iterative solution of linear equations @@ -5612,18 +5620,18 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 4.6 + Start time 2.7 iter nsub residual time ---- ------ -------- --------- - 1 9 1.59D-01 5.1 - 2 18 9.07D-02 5.7 - 3 27 1.66D-03 6.2 - 4 36 1.18D-04 6.6 - 5 45 4.14D-06 7.1 + 1 9 1.59D-01 3.0 + 2 18 9.07D-02 3.3 + 3 27 1.66D-03 3.6 + 4 36 1.18D-04 4.0 + 5 45 4.14D-06 4.3 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -5634,10 +5642,10 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.1975 [ 0.9488] + d_dipole_x/ = 0.1976 [ 0.9489] d_dipole_x/ = -0.0897 [ -0.4310] d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.3216 [ -1.5447] + d_dipole_x/ = -0.3216 [ -1.5448] d_dipole_x/ = 0.0403 [ 0.1938] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.1243 [ 0.5970] @@ -5646,25 +5654,25 @@ Iterative solution of linear equations Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0732 [ -0.3517] - d_dipole_y/ = 0.1918 [ 0.9214] + d_dipole_y/ = 0.1918 [ 0.9215] d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = 0.0402 [ 0.1933] - d_dipole_y/ = -0.4566 [ -2.1931] + d_dipole_y/ = 0.0403 [ 0.1933] + d_dipole_y/ = -0.4566 [ -2.1932] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0330 [ 0.1583] - d_dipole_y/ = 0.2651 [ 1.2733] + d_dipole_y/ = 0.0329 [ 0.1582] + d_dipole_y/ = 0.2651 [ 1.2734] d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.3143 [ 1.5097] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.6283 [ -3.0177] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.3143 [ 1.5095] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.6283 [ -3.0178] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.3143 [ 1.5096] HESSIAN: the Hessian is done @@ -5672,30 +5680,30 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 - 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 - 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 - 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 - 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 - 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2310 - 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 + 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 + 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 + 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 + 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3416 -0.2332 + 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 + 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 -0.0000 - 2 0.0000 + 1 0.0000 + 2 -0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0002 + 9 0.0001 1 2 3 4 5 6 7 8 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 @@ -5715,31 +5723,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 1 0.1072 0.1595 -0.0000 -0.1144 -0.2001 0.0000 0.0072 0.0406 - 2 0.1595 0.4659 0.0000 -0.1390 -0.4394 0.0000 -0.0205 -0.0264 - 3 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 - 4 -0.1144 -0.1390 0.0000 0.4669 -0.0548 -0.0000 -0.3487 0.1926 - 5 -0.2001 -0.4394 0.0000 -0.0548 0.6519 0.0000 0.2536 -0.2045 - 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0040 0.0000 0.0000 - 7 0.0072 -0.0205 -0.0000 -0.3487 0.2536 0.0000 0.3415 -0.2332 - 8 0.0406 -0.0264 -0.0000 0.1926 -0.2045 0.0000 -0.2332 0.2309 - 9 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 2 0.1595 0.4659 -0.0000 -0.1390 -0.4395 0.0000 -0.0205 -0.0264 + 3 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 + 4 -0.1144 -0.1390 -0.0000 0.4670 -0.0549 -0.0000 -0.3488 0.1926 + 5 -0.2001 -0.4395 -0.0000 -0.0549 0.6520 0.0000 0.2537 -0.2045 + 6 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0039 -0.0000 -0.0000 + 7 0.0072 -0.0205 0.0000 -0.3488 0.2537 -0.0000 0.3415 -0.2332 + 8 0.0406 -0.0264 0.0000 0.1926 -0.2045 -0.0000 -0.2332 0.2310 + 9 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 9 - 1 -0.0000 - 2 0.0000 + 1 0.0000 + 2 -0.0000 3 -0.0000 4 0.0000 5 -0.0000 6 -0.0001 7 -0.0000 8 0.0000 - 9 0.0002 + 9 0.0001 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess New hessian file vdw corrected has been written: ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -5757,9 +5765,9 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 4.9585680D-01 1.6705877D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.1157792D-01 -1.3408048D-02 0.0000000D+00 1.5994910D+01 - H 3 1.2596175D+00 -1.0965389D+00 0.0000000D+00 1.0078250D+00 + H 1 4.9583520D-01 1.6706050D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.1153392D-01 -1.3409568D-02 0.0000000D+00 1.5994910D+01 + H 3 1.2595951D+00 -1.0965547D+00 0.0000000D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -5772,15 +5780,15 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06340D+02 - 2 1.58232D+02 4.62268D+02 - 3 -2.47522D-11 2.38131D-12 5.42492D-02 - 4 -2.84894D+01 -3.46212D+01 4.24276D-10 2.91929D+01 - 5 -4.98278D+01 -1.09450D+02 2.27594D-10 -3.42658D+00 4.07591D+01 - 6 1.18621D-11 1.15329D-11 1.83600D-03 -7.04873D-11 9.40597D-12 2.47552D-01 - 7 7.18264D+00 -2.03067D+01 -6.05469D-10 -8.68547D+01 6.31688D+01 2.93257D-10 3.38854D+02 - 8 4.02654D+01 -2.62145D+01 -1.10933D-09 4.79623D+01 -5.09339D+01 5.33814D-10 -2.31340D+02 2.29154D+02 - 9 -8.93172D-12 9.03296D-12 -2.53196D-02 5.14139D-11 -7.18958D-11 -2.35958D-02 -1.98022D-10 2.79265D-10 1.55557D-01 + 1 1.06330D+02 + 2 1.58228D+02 4.62289D+02 + 3 -2.68036D-11 -3.17529D-10 5.26825D-02 + 4 -2.84871D+01 -3.46196D+01 -2.07970D-10 2.91951D+01 + 5 -4.98266D+01 -1.09456D+02 -5.47506D-11 -3.43011D+00 4.07630D+01 + 6 1.35288D-11 1.60003D-10 2.88563D-03 -2.92292D-11 3.11824D-12 2.46360D-01 + 7 7.18370D+00 -2.03087D+01 3.71727D-10 -8.68655D+01 6.31817D+01 -1.76254D-10 3.38896D+02 + 8 4.02651D+01 -2.62105D+01 2.77453D-10 4.79748D+01 -5.09430D+01 -1.28827D-10 -2.31390D+02 2.29187D+02 + 9 1.49959D-11 -2.44717D-10 -2.79340D-02 3.63715D-11 -4.50883D-12 -1.98704D-02 -1.59305D-10 2.62692D-10 1.43332D-01 @@ -5791,31 +5799,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency 35.69 53.93 64.12 72.08 81.85 113.74 + Frequency 34.38 52.40 62.38 72.08 81.34 113.70 - 1 -0.00000 -0.64610 -0.00000 0.22728 -0.00000 0.10038 - 2 0.00000 0.27994 0.00000 0.06264 0.00000 0.16309 - 3 0.96842 -0.00000 -0.22983 0.00000 0.03972 0.00000 - 4 -0.00000 -0.00269 -0.00000 0.22712 -0.00000 -0.06398 - 5 -0.00000 0.00964 0.00000 0.06263 0.00000 0.23196 - 6 0.00467 -0.00000 0.06155 0.00000 0.24230 0.00000 - 7 0.00000 0.41063 0.00000 0.22752 0.00000 -0.16966 - 8 0.00000 0.57116 0.00000 0.06306 0.00000 0.08868 - 9 0.23250 -0.00000 0.93771 0.00000 -0.24267 0.00000 + 1 0.00000 -0.64647 0.00000 0.22732 -0.00000 0.09772 + 2 -0.00000 0.27924 0.00000 0.06263 0.00000 0.16425 + 3 0.95760 0.00000 -0.27115 -0.00000 -0.04139 -0.00000 + 4 0.00000 -0.00243 0.00000 0.22712 -0.00000 -0.06399 + 5 0.00000 0.00869 0.00000 0.06264 0.00000 0.23200 + 6 0.00334 0.00000 0.04920 -0.00000 -0.24513 -0.00000 + 7 -0.00000 0.41137 0.00000 0.22750 0.00000 -0.16798 + 8 -0.00000 0.57081 0.00000 0.06304 0.00000 0.09101 + 9 0.27397 0.00000 0.93824 -0.00000 0.19205 -0.00000 7 8 9 - Frequency 1613.03 3766.28 3882.70 + Frequency 1612.96 3766.45 3882.89 - 1 -0.62701 0.22265 0.26523 - 2 0.25724 0.64593 0.63242 - 3 0.00000 0.00000 0.00000 - 4 0.06527 -0.04770 0.01737 - 5 0.01803 -0.01241 -0.06495 - 6 -0.00000 0.00000 -0.00000 - 7 -0.40683 0.53413 -0.54061 - 8 -0.54281 -0.44898 0.39743 - 9 -0.00000 0.00000 -0.00000 + 1 -0.62705 0.22294 0.26495 + 2 0.25723 0.64665 0.63169 + 3 -0.00000 0.00000 0.00000 + 4 0.06527 -0.04768 0.01742 + 5 0.01803 -0.01249 -0.06493 + 6 0.00000 0.00000 0.00000 + 7 -0.40681 0.53351 -0.54121 + 8 -0.54278 -0.44854 0.39795 + 9 -0.00000 0.00000 0.00000 @@ -5823,15 +5831,15 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 35.691 || -0.000 0.000 1.799 - 2 53.935 || -0.347 1.256 -0.000 - 3 64.121 || -0.000 0.000 0.883 - 4 72.078 || 0.001 0.001 0.000 - 5 81.855 || 0.000 -0.000 1.038 - 6 113.744 || 0.088 -0.320 0.000 - 7 1613.029 || 1.175 0.325 -0.000 - 8 3766.276 || 0.217 0.048 -0.000 - 9 3882.696 || -0.289 1.056 -0.000 + 1 34.380 || 0.000 -0.000 1.849 + 2 52.400 || -0.347 1.257 0.000 + 3 62.379 || -0.000 -0.000 0.858 + 4 72.081 || 0.001 0.001 -0.000 + 5 81.342 || -0.000 0.000 0.967 + 6 113.699 || 0.087 -0.315 -0.000 + 7 1612.957 || 1.175 0.325 0.000 + 8 3766.451 || 0.216 0.049 0.000 + 9 3882.894 || -0.289 1.056 0.000 ---------------------------------------------------------------------------- @@ -5842,15 +5850,15 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 35.691 || 0.140260 3.236 136.732 30.236 - 2 53.935 || 0.073580 1.698 71.729 15.862 - 3 64.121 || 0.033778 0.779 32.929 7.282 - 4 72.078 || 0.000000 0.000 0.000 0.000 - 5 81.855 || 0.046660 1.076 45.487 10.059 - 6 113.744 || 0.004780 0.110 4.659 1.030 - 7 1613.029 || 0.064385 1.485 62.766 13.880 - 8 3766.276 || 0.002132 0.049 2.079 0.460 - 9 3882.696 || 0.051923 1.198 50.617 11.193 + 1 34.380 || 0.148219 3.420 144.491 31.949 + 2 52.400 || 0.073730 1.701 71.876 15.893 + 3 62.379 || 0.031946 0.737 31.142 6.886 + 4 72.081 || 0.000000 0.000 0.000 0.000 + 5 81.342 || 0.040545 0.935 39.526 8.740 + 6 113.699 || 0.004627 0.107 4.510 0.997 + 7 1612.957 || 0.064392 1.486 62.772 13.880 + 8 3766.451 || 0.002131 0.049 2.078 0.459 + 9 3882.894 || 0.051936 1.198 50.630 11.195 ---------------------------------------------------------------------------- @@ -5860,7 +5868,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.2774D-32 + Projected Nuclear Hessian trans-rot subspace norm:8.4741D-33 (should be close to zero!) -------------------------------------------------------- @@ -5870,39 +5878,39 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 1.06834D+02 - 2 1.58689D+02 4.63153D+02 - 3 -6.01141D-25 2.25428D-25 0.00000D+00 - 4 -2.86375D+01 -3.45717D+01 2.51494D-25 2.90556D+01 - 5 -5.00349D+01 -1.09824D+02 1.00597D-25 -3.36571D+00 4.04124D+01 - 6 -5.02987D-26 5.02987D-26 2.10968D-19 1.42040D-26 -6.31290D-27 0.00000D+00 - 7 7.25261D+00 -2.09619D+01 -2.00380D-25 -8.71144D+01 6.34433D+01 5.02987D-26 3.39794D+02 - 8 4.06404D+01 -2.56352D+01 -6.01141D-25 4.79801D+01 -5.11710D+01 -1.00597D-25 -2.31784D+02 2.29491D+02 - 9 -1.50285D-25 1.28369D-25 0.00000D+00 6.28734D-26 3.14367D-27 0.00000D+00 -8.76664D-26 -1.50285D-25 0.00000D+00 + 1 1.06820D+02 + 2 1.58683D+02 4.63175D+02 + 3 1.00190D-25 -1.75333D-25 0.00000D+00 + 4 -2.86345D+01 -3.45701D+01 -2.51494D-26 2.90577D+01 + 5 -5.00323D+01 -1.09831D+02 1.25747D-26 -3.36921D+00 4.04167D+01 + 6 -2.51494D-26 6.28734D-27 4.21936D-19 1.26258D-26 3.15645D-27 0.00000D+00 + 7 7.25442D+00 -2.09625D+01 5.00951D-26 -8.71259D+01 6.34546D+01 -2.51494D-26 3.39838D+02 + 8 4.06361D+01 -2.56305D+01 1.00190D-25 4.79924D+01 -5.11817D+01 -2.51494D-26 -2.31828D+02 2.29528D+02 + 9 2.73958D-26 -1.72502D-25 -3.36183D-18 -8.42405D-27 8.54685D-27 0.00000D+00 -2.73958D-26 1.24846D-25 0.00000D+00 center of mass -------------- - x = -0.08966734 y = 0.02021482 z = 0.00000000 + x = -0.08963072 y = 0.02021355 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.020023828628 0.479152186669 0.000000000000 - 0.479152186669 2.418056130006 0.000000000000 - 0.000000000000 0.000000000000 6.438079958633 + 4.020118502709 0.479194859814 0.000000000000 + 0.479194859814 2.417798113829 0.000000000000 + 0.000000000000 0.000000000000 6.437916616538 Rotational Constants -------------------- - A= 26.337979 cm-1 ( 37.893629 K) - B= 14.497680 cm-1 ( 20.858462 K) - C= 9.350641 cm-1 ( 13.453186 K) + A= 26.340916 cm-1 ( 37.897856 K) + B= 14.497361 cm-1 ( 20.858002 K) + C= 9.350878 cm-1 ( 13.453528 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021119 au) + Zero-Point correction to Energy = 13.253 kcal/mol ( 0.021120 au) Thermal correction to Energy = 15.031 kcal/mol ( 0.023954 au) - Thermal correction to Enthalpy = 15.623 kcal/mol ( 0.024897 au) + Thermal correction to Enthalpy = 15.624 kcal/mol ( 0.024898 au) Total Entropy = 46.484 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -5923,30 +5931,30 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.17283 0.12776 0.00000 0.00000 0.00000 -0.65757 - 2 0.16802 0.04228 0.00000 0.00000 0.00000 0.28064 - 3 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 4 0.00150 0.23464 0.00000 0.00000 0.00000 -0.02535 - 5 0.24000 -0.00262 0.00000 0.00000 0.00000 0.01505 - 6 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000 - 7 -0.10871 0.30338 0.00000 0.00000 0.00000 0.38129 - 8 0.09031 0.09075 0.00000 0.00000 0.00000 0.56737 - 9 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 + 1 -0.65758 0.00000 0.00000 0.00000 0.12775 0.17284 + 2 0.28062 0.00000 0.00000 0.00000 0.04228 0.16802 + 3 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 + 4 -0.02535 0.00000 0.00000 0.00000 0.23464 0.00150 + 5 0.01505 0.00000 0.00000 0.00000 -0.00262 0.24000 + 6 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 + 7 0.38130 0.00000 0.00000 0.00000 0.30338 -0.10871 + 8 0.56736 0.00000 0.00000 0.00000 0.09075 0.09032 + 9 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 7 8 9 - P.Frequency 1617.43 3767.28 3889.99 + P.Frequency 1617.36 3767.45 3890.18 - 1 -0.62726 0.22337 0.26513 - 2 0.25794 0.64605 0.63210 + 1 -0.62726 0.22364 0.26486 + 2 0.25792 0.64673 0.63142 3 0.00000 0.00000 0.00000 - 4 0.06512 -0.04773 0.01738 - 5 0.01796 -0.01246 -0.06489 + 4 0.06512 -0.04771 0.01743 + 5 0.01796 -0.01253 -0.06488 6 0.00000 0.00000 0.00000 - 7 -0.40626 0.53421 -0.54090 - 8 -0.54293 -0.44828 0.39775 + 7 -0.40626 0.53363 -0.54146 + 8 -0.54293 -0.44786 0.39824 9 0.00000 0.00000 0.00000 @@ -5955,15 +5963,15 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.092 -0.334 0.000 - 2 -0.000 || -0.057 0.209 -0.000 - 3 0.000 || -0.000 -0.000 1.504 - 4 0.000 || 0.000 0.000 -0.755 - 5 0.000 || -0.000 -0.000 1.504 - 6 0.000 || -0.341 1.235 -0.000 - 7 1617.428 || -1.175 -0.324 0.000 - 8 3767.277 || 0.217 0.049 -0.000 - 9 3889.990 || -0.289 1.056 -0.000 + 1 -0.000 || -0.341 1.235 0.000 + 2 0.000 || -0.000 -0.000 1.504 + 3 0.000 || 0.000 0.000 -0.755 + 4 0.000 || -0.000 -0.000 1.504 + 5 0.000 || -0.057 0.209 0.000 + 6 0.000 || 0.092 -0.334 -0.000 + 7 1617.356 || -1.175 -0.324 -0.000 + 8 3767.451 || 0.217 0.050 0.000 + 9 3890.176 || -0.289 1.056 0.000 ---------------------------------------------------------------------------- @@ -5974,22 +5982,22 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.005212 0.120 5.081 1.123 - 2 -0.000 || 0.002030 0.047 1.979 0.438 - 3 0.000 || 0.098020 2.261 95.555 21.130 - 4 0.000 || 0.024678 0.569 24.057 5.320 - 5 0.000 || 0.098000 2.261 95.536 21.126 - 6 0.000 || 0.071118 1.641 69.329 15.331 - 7 1617.428 || 0.064364 1.485 62.746 13.875 - 8 3767.277 || 0.002153 0.050 2.098 0.464 - 9 3889.990 || 0.051923 1.198 50.617 11.193 + 1 -0.000 || 0.071115 1.641 69.327 15.329 + 2 0.000 || 0.098024 2.261 95.559 21.130 + 3 0.000 || 0.024679 0.569 24.058 5.320 + 4 0.000 || 0.098006 2.261 95.541 21.126 + 5 0.000 || 0.002030 0.047 1.979 0.438 + 6 0.000 || 0.005211 0.120 5.080 1.123 + 7 1617.356 || 0.064371 1.485 62.752 13.875 + 8 3767.451 || 0.002152 0.050 2.098 0.464 + 9 3890.176 || 0.051937 1.198 50.631 11.195 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 4.2s wall: 4.7s + Task times cpu: 2.8s wall: 2.8s NWChem Input Module @@ -6035,7 +6043,7 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6059,8 +6067,8 @@ Iterative solution of linear equations --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6077,7 +6085,7 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6092,16 +6100,13 @@ Iterative solution of linear equations --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000001987119 - DFT-D3 Model - s8 scale factor : -0.000001987119 - sr6 scale factor : - Loading old vectors from job with title : H2O @@ -6120,12 +6125,13 @@ H2O 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -6134,49 +6140,50 @@ H2O File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 9.999999895431 + Grid integrated density: 9.999999895429 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658216 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802282 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4154359749 -8.60D+01 5.76D-03 4.17D-02 7.3 - Grid integrated density: 9.999999895004 + d= 0,ls=0.0,diis 1 -76.4154361427 -8.60D+01 5.76D-03 4.17D-02 4.4 + Grid integrated density: 9.999999895005 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4196999597 -4.26D-03 1.25D-03 2.88D-03 7.3 - Grid integrated density: 9.999999899275 + d= 0,ls=0.0,diis 2 -76.4197002114 -4.26D-03 1.25D-03 2.88D-03 4.4 + Grid integrated density: 9.999999899274 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4196986309 1.33D-06 6.54D-04 3.11D-03 7.4 + d= 0,ls=0.0,diis 3 -76.4196989300 1.28D-06 6.53D-04 3.11D-03 4.5 Grid integrated density: 9.999999896590 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4199753516 -2.77D-04 1.59D-04 2.03D-04 7.5 + d= 0,ls=0.0,diis 4 -76.4199753540 -2.76D-04 1.59D-04 2.03D-04 4.5 Grid integrated density: 9.999999896873 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4199943676 -1.90D-05 1.46D-05 9.16D-07 7.5 + d= 0,ls=0.0,diis 5 -76.4199943677 -1.90D-05 1.46D-05 9.16D-07 4.6 Grid integrated density: 9.999999896889 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4199944675 -1.00D-07 1.48D-06 1.76D-08 7.6 + d= 0,ls=0.0,diis 6 -76.4199944676 -1.00D-07 1.48D-06 1.76D-08 4.6 - Total DFT energy = -76.419994467537 - One electron energy = -123.650933671935 - Coulomb energy = 46.952973522779 - Exchange-Corr. energy = -9.355502689202 + Total DFT energy = -76.419994467625 + One electron energy = -123.650933689841 + Coulomb energy = 46.952973540945 + Exchange-Corr. energy = -9.355502689550 Nuclear repulsion energy = 9.633470357940 Dispersion correction = -0.000001987119 Numeric. integr. density = 9.999999896889 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -6193,23 +6200,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.877874D+01 Symmetry=a' - MO Center= -1.2D-01, -4.2D-02, -4.8D-28, r^2= 1.5D-02 + MO Center= -1.2D-01, -4.2D-02, -5.1D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004695 2 O s Vector 2 Occ=2.000000D+00 E=-9.721540D-01 Symmetry=a' - MO Center= 1.2D-01, -3.8D-03, 1.1D-17, r^2= 4.7D-01 + MO Center= 1.2D-01, -3.8D-03, 1.0D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440323 2 O s 12 0.303749 2 O s 33 0.283841 3 H s 1 0.215092 1 H s - 14 0.134368 2 O px 13 0.064162 2 O s + 14 0.134368 2 O px 13 0.064163 2 O s 5 -0.042706 1 H py 2 -0.040684 1 H s 36 -0.036829 3 H px 17 -0.035430 2 O px Vector 3 Occ=2.000000D+00 E=-4.849896D-01 Symmetry=a' - MO Center= 7.4D-02, 7.0D-02, -9.5D-17, r^2= 7.3D-01 + MO Center= 7.4D-02, 7.0D-02, -8.4D-18, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497805 2 O py 33 -0.376680 3 H s @@ -6219,7 +6226,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.039764 2 O px 28 -0.038679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.675126D-01 Symmetry=a' - MO Center= -2.0D-01, -5.7D-02, -2.6D-16, r^2= 7.2D-01 + MO Center= -2.0D-01, -5.7D-02, 9.7D-17, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.513956 2 O px 12 -0.377753 2 O s @@ -6229,7 +6236,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.081844 2 O py 2 0.075233 1 H s Vector 5 Occ=2.000000D+00 E=-2.719388D-01 Symmetry=a" - MO Center= -6.7D-02, -2.9D-02, -3.1D-15, r^2= 7.2D-01 + MO Center= -6.7D-02, -2.9D-02, 1.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631601 2 O pz 19 0.411028 2 O pz @@ -6238,7 +6245,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.027386 1 H pz Vector 6 Occ=0.000000D+00 E=-3.399343D-02 Symmetry=a' - MO Center= 7.4D-01, 4.0D-01, -6.2D-15, r^2= 6.6D+00 + MO Center= 7.4D-01, 4.0D-01, -6.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564879 1 H s 35 0.404977 3 H s @@ -6248,7 +6255,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.116019 2 O px 15 -0.083693 2 O py Vector 7 Occ=0.000000D+00 E= 2.239889D-02 Symmetry=a' - MO Center= 7.7D-01, -4.6D-03, -7.6D-16, r^2= 1.2D+01 + MO Center= 7.7D-01, -4.6D-03, 1.2D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.615608 3 H s 3 2.476397 1 H s @@ -6258,7 +6265,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.108780 2 O px 17 0.045144 2 O px Vector 8 Occ=0.000000D+00 E= 8.969251D-02 Symmetry=a' - MO Center= -4.6D-01, 1.7D-01, 5.9D-15, r^2= 9.2D+00 + MO Center= -4.6D-01, 1.7D-01, -5.8D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.063674 2 O s 20 1.366660 2 O px @@ -6268,7 +6275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.253530 2 O s 14 -0.224069 2 O px Vector 9 Occ=0.000000D+00 E= 1.060171D-01 Symmetry=a" - MO Center= -2.6D-01, -5.3D-02, 1.4D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -5.3D-02, 5.1D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.270768 2 O pz 19 -0.269488 2 O pz @@ -6276,7 +6283,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.106929 1 H pz 31 -0.036759 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.217484D-01 Symmetry=a' - MO Center= 1.6D-01, 5.9D-01, -4.5D-15, r^2= 7.8D+00 + MO Center= 1.6D-01, 5.9D-01, 1.1D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464743 2 O s 3 -1.291514 1 H s @@ -6286,7 +6293,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.175137 2 O s 1 0.167972 1 H s Vector 11 Occ=0.000000D+00 E= 1.470176D-01 Symmetry=a' - MO Center= 9.4D-01, -5.9D-01, -1.2D-15, r^2= 8.1D+00 + MO Center= 9.4D-01, -5.9D-01, 2.0D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.967939 3 H s 3 -2.282009 1 H s @@ -6296,7 +6303,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.327648 2 O px 2 -0.315043 1 H s Vector 12 Occ=0.000000D+00 E= 1.660276D-01 Symmetry=a' - MO Center= -5.0D-01, 2.7D-02, -2.3D-16, r^2= 7.2D+00 + MO Center= -5.0D-01, 2.7D-02, 1.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.639239 1 H s 21 -2.540165 2 O py @@ -6306,7 +6313,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.274679 1 H py 1 0.207586 1 H s Vector 13 Occ=0.000000D+00 E= 2.260344D-01 Symmetry=a' - MO Center= 3.1D-01, 8.0D-02, -2.9D-16, r^2= 4.3D+00 + MO Center= 3.1D-01, 8.0D-02, -7.0D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844801 2 O s 34 -2.124089 3 H s @@ -6316,7 +6323,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.237116 3 H s 39 0.220193 3 H px Vector 14 Occ=0.000000D+00 E= 2.631099D-01 Symmetry=a' - MO Center= 4.3D-03, -2.7D-02, 2.8D-15, r^2= 5.4D+00 + MO Center= 4.3D-03, -2.7D-02, -5.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.213130 2 O s 34 -2.869622 3 H s @@ -6326,7 +6333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.427265 2 O py 3 -0.372485 1 H s Vector 15 Occ=0.000000D+00 E= 2.663385D-01 Symmetry=a" - MO Center= 4.2D-01, 4.0D-01, 1.5D-15, r^2= 3.7D+00 + MO Center= 4.2D-01, 4.0D-01, -2.5D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.382518 1 H pz 41 -0.929927 3 H pz @@ -6335,7 +6342,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.026962 2 O pz Vector 16 Occ=0.000000D+00 E= 2.950059D-01 Symmetry=a" - MO Center= 4.1D-01, -1.4D-01, -2.4D-15, r^2= 4.2D+00 + MO Center= 4.1D-01, -1.4D-01, -3.1D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.427607 3 H pz 22 -1.219200 2 O pz @@ -6344,7 +6351,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.030822 3 H pz Vector 17 Occ=0.000000D+00 E= 4.384236D-01 Symmetry=a' - MO Center= 4.3D-01, 7.9D-02, -2.8D-16, r^2= 5.3D+00 + MO Center= 4.3D-01, 7.9D-02, -6.6D-19, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.878164 3 H py 2 -2.054105 1 H s @@ -6354,7 +6361,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.593537 3 H px 20 0.553286 2 O px Vector 18 Occ=0.000000D+00 E= 4.791258D-01 Symmetry=a' - MO Center= 4.4D-01, 9.4D-01, 1.1D-15, r^2= 4.3D+00 + MO Center= 4.4D-01, 9.4D-01, -1.3D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -4.903471 2 O s 2 4.867974 1 H s @@ -6364,7 +6371,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.450646 2 O py 34 0.445513 3 H s Vector 19 Occ=0.000000D+00 E= 5.196676D-01 Symmetry=a' - MO Center= 5.0D-01, -4.4D-01, -2.2D-16, r^2= 5.1D+00 + MO Center= 5.0D-01, -4.4D-01, 2.5D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 11.461578 3 H s 2 -8.345489 1 H s @@ -6374,7 +6381,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -1.279840 1 H s 18 1.251239 2 O py Vector 20 Occ=0.000000D+00 E= 5.821444D-01 Symmetry=a' - MO Center= 1.6D-01, 4.9D-02, -2.9D-16, r^2= 3.5D+00 + MO Center= 1.6D-01, 4.9D-02, 9.8D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.984260 1 H s 34 -3.745454 3 H s @@ -6384,7 +6391,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.585082 1 H s 1 -0.511289 1 H s Vector 21 Occ=0.000000D+00 E= 7.403762D-01 Symmetry=a' - MO Center= 1.6D-01, -1.0D-02, -7.3D-15, r^2= 2.8D+00 + MO Center= 1.6D-01, -1.0D-02, 3.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.990698 2 O s 2 -3.670219 1 H s @@ -6394,7 +6401,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.438157 2 O py 8 0.424308 1 H py Vector 22 Occ=0.000000D+00 E= 8.703880D-01 Symmetry=a" - MO Center= -4.1D-01, -1.3D-01, -9.2D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -1.3D-01, 7.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.030260 2 O d 1 22 -0.811599 2 O pz @@ -6404,7 +6411,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.026915 3 H pz Vector 23 Occ=0.000000D+00 E= 8.893707D-01 Symmetry=a' - MO Center= -2.1D-01, -7.5D-02, 1.6D-14, r^2= 2.2D+00 + MO Center= -2.1D-01, -7.5D-02, -1.2D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.420212 2 O s 2 -1.238371 1 H s @@ -6414,7 +6421,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.455715 2 O s 20 -0.327402 2 O px Vector 24 Occ=0.000000D+00 E= 9.197427D-01 Symmetry=a" - MO Center= 5.2D-03, 7.3D-02, -3.7D-16, r^2= 2.1D+00 + MO Center= 5.2D-03, 7.3D-02, 2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.167098 2 O d -1 41 0.858059 3 H pz @@ -6424,7 +6431,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.028614 3 H pz Vector 25 Occ=0.000000D+00 E= 1.004427D+00 Symmetry=a' - MO Center= -8.9D-03, -7.6D-02, -5.5D-15, r^2= 2.2D+00 + MO Center= -8.9D-03, -7.6D-02, 3.7D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.313512 2 O s 34 -3.140752 3 H s @@ -6434,7 +6441,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.577511 2 O px 18 0.526662 2 O py Vector 26 Occ=0.000000D+00 E= 1.149935D+00 Symmetry=a" - MO Center= 2.4D-01, 9.6D-03, -6.1D-17, r^2= 1.6D+00 + MO Center= 2.4D-01, 9.6D-03, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.671467 2 O pz 16 -0.941389 2 O pz @@ -6443,7 +6450,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.046633 3 H pz 29 0.036675 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.166149D+00 Symmetry=a' - MO Center= -3.2D-01, 1.1D-01, 6.1D-16, r^2= 2.0D+00 + MO Center= -3.2D-01, 1.1D-01, 1.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.860940 3 H s 2 -4.813408 1 H s @@ -6453,7 +6460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.851569 2 O py 7 0.739169 1 H px Vector 28 Occ=0.000000D+00 E= 1.308930D+00 Symmetry=a' - MO Center= -6.8D-02, -2.0D-01, 1.6D-15, r^2= 1.7D+00 + MO Center= -6.8D-02, -2.0D-01, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.256322 3 H s 2 -1.808351 1 H s @@ -6463,7 +6470,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.761992 2 O s 13 0.622042 2 O s Vector 29 Occ=0.000000D+00 E= 1.700603D+00 Symmetry=a" - MO Center= 2.3D-01, 3.1D-01, -1.7D-17, r^2= 1.3D+00 + MO Center= 2.3D-01, 3.1D-01, -7.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111278 1 H pz 29 -0.807136 2 O d -1 @@ -6473,7 +6480,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.057376 2 O pz 22 0.046163 2 O pz Vector 30 Occ=0.000000D+00 E= 1.730178D+00 Symmetry=a' - MO Center= 2.3D-01, 1.6D-01, -8.5D-17, r^2= 1.8D+00 + MO Center= 2.3D-01, 1.6D-01, 9.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.040708 3 H s 2 -1.698907 1 H s @@ -6483,7 +6490,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.744632 2 O d -2 33 0.675529 3 H s Vector 31 Occ=0.000000D+00 E= 1.848155D+00 Symmetry=a" - MO Center= 4.1D-01, -6.1D-02, 5.5D-19, r^2= 1.3D+00 + MO Center= 4.1D-01, -6.1D-02, 1.4D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.262158 3 H pz 19 -0.927729 2 O pz @@ -6493,7 +6500,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.030661 2 O d -1 Vector 32 Occ=0.000000D+00 E= 1.946978D+00 Symmetry=a' - MO Center= 1.6D-01, 6.5D-02, 2.1D-16, r^2= 1.6D+00 + MO Center= 1.6D-01, 6.5D-02, -1.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.192181 2 O s 13 1.837739 2 O s @@ -6503,7 +6510,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.718633 3 H px 28 -0.674130 2 O d -2 Vector 33 Occ=0.000000D+00 E= 2.139299D+00 Symmetry=a' - MO Center= 2.9D-01, 5.3D-01, 5.1D-17, r^2= 1.1D+00 + MO Center= 2.9D-01, 5.3D-01, -3.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.924394 1 H s 34 -1.722869 3 H s @@ -6513,7 +6520,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.528138 2 O s 12 -0.496447 2 O s Vector 34 Occ=0.000000D+00 E= 2.302577D+00 Symmetry=a' - MO Center= 2.5D-01, 6.9D-02, 1.0D-16, r^2= 1.6D+00 + MO Center= 2.5D-01, 6.9D-02, -1.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 6.186778 3 H s 2 -5.026165 1 H s @@ -6523,7 +6530,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -1.457328 3 H px 17 -1.189991 2 O px Vector 35 Occ=0.000000D+00 E= 2.408365D+00 Symmetry=a' - MO Center= 4.6D-01, -2.8D-01, -2.5D-16, r^2= 1.1D+00 + MO Center= 4.6D-01, -2.8D-01, 1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.871670 2 O s 2 1.816640 1 H s @@ -6533,7 +6540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.753152 2 O d -2 10 0.700402 2 O s Vector 36 Occ=0.000000D+00 E= 2.634073D+00 Symmetry=a' - MO Center= 1.2D-01, 3.0D-02, -2.5D-16, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.0D-02, 1.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.528854 2 O s 13 4.327622 2 O s @@ -6543,7 +6550,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.088227 2 O d 0 18 0.945839 2 O py Vector 37 Occ=0.000000D+00 E= 3.180528D+00 Symmetry=a" - MO Center= -1.2D-01, -3.5D-02, -2.8D-18, r^2= 7.6D-01 + MO Center= -1.2D-01, -3.5D-02, -7.6D-19, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.943513 2 O d 1 24 -0.737738 2 O d -1 @@ -6553,7 +6560,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.144510 2 O pz 38 0.094229 3 H pz Vector 38 Occ=0.000000D+00 E= 3.212120D+00 Symmetry=a' - MO Center= -8.2D-02, -4.9D-02, 1.1D-17, r^2= 7.9D-01 + MO Center= -8.2D-02, -4.9D-02, -1.6D-17, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.021370 2 O d 2 2 -0.806719 1 H s @@ -6563,7 +6570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.288145 3 H py 18 0.248324 2 O py Vector 39 Occ=0.000000D+00 E= 3.214831D+00 Symmetry=a" - MO Center= -7.3D-02, -4.5D-02, -3.1D-16, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.5D-02, -9.2D-18, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.954737 2 O d -1 26 0.746652 2 O d 1 @@ -6573,7 +6580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.067104 1 H pz 19 0.043911 2 O pz Vector 40 Occ=0.000000D+00 E= 3.516135D+00 Symmetry=a' - MO Center= -3.3D-02, 2.5D-02, -3.8D-18, r^2= 9.3D-01 + MO Center= -3.3D-02, 2.5D-02, 1.1D-19, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.166754 2 O s 13 2.060038 2 O s @@ -6583,7 +6590,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.975025 1 H py 18 0.810372 2 O py Vector 41 Occ=0.000000D+00 E= 3.895888D+00 Symmetry=a' - MO Center= -2.8D-02, -4.8D-02, 3.3D-18, r^2= 8.7D-01 + MO Center= -2.8D-02, -4.8D-02, -1.1D-17, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.659214 3 H s 2 -2.426206 1 H s @@ -6612,20 +6619,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.709302 0.354651 0.354651 -0.000000 1 0 1 0 0.235375 0.117687 0.117687 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.612757 -3.379021 -3.379021 2.145285 2 1 1 0 -0.180757 -0.051478 -0.051478 -0.077800 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.754358 -3.547675 -3.547675 3.340991 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.754109 -2.877055 -2.877055 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -6651,7 +6658,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -6752,7 +6759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.419994467537 + Total DFT energy = -76.419994467625 General Information @@ -6766,7 +6773,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6790,8 +6797,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6808,7 +6815,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6849,15 +6856,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 7.9 +@ 0 -76.41999447 0.0D+00 0.13615 0.03967 0.00000 0.00000 4.7 @@ -6882,9 +6889,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 Bend a6 6 4 3 110.73000 -0.00000 12 Torsion d6 6 4 3 2 -58.09000 -0.00000 - Restricting large step in mode 2 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 - Restricting large step in mode 3 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 1.00 + Restricting large step in mode 4 eval= 5.0D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 12 eval= 4.3D-01 step= 3.2D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6927,7 +6933,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -6949,10 +6955,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 60 15.0 590 + H 0.35 60 16.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -6969,7 +6975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -6984,16 +6990,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000006333594 - DFT-D3 Model - s8 scale factor : -0.000006333594 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -7012,12 +7015,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a' 15 a" - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -7026,52 +7030,53 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 9.999999967163 + Grid integrated density: 10.000000058786 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4180549007 -8.52D+01 9.18D-03 9.83D-02 8.2 - Grid integrated density: 9.999999962129 + d= 0,ls=0.0,diis 1 -76.4180549937 -8.52D+01 9.18D-03 9.83D-02 4.8 + Grid integrated density: 10.000000053849 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4293308123 -1.13D-02 1.11D-03 1.83D-03 8.2 - Grid integrated density: 9.999999962074 + d= 0,ls=0.0,diis 2 -76.4293309005 -1.13D-02 1.11D-03 1.83D-03 4.9 + Grid integrated density: 10.000000052290 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4294972760 -1.66D-04 4.25D-04 6.59D-04 8.3 - Grid integrated density: 9.999999962132 + d= 0,ls=0.0,diis 3 -76.4294973644 -1.66D-04 4.25D-04 6.59D-04 4.9 + Grid integrated density: 10.000000052568 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4295636366 -6.64D-05 1.51D-04 1.49D-04 8.4 - Grid integrated density: 9.999999962112 + d= 0,ls=0.0,diis 4 -76.4295637255 -6.64D-05 1.51D-04 1.49D-04 4.9 + Grid integrated density: 10.000000052863 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4295763199 -1.27D-05 4.18D-05 1.48D-05 8.5 - Grid integrated density: 9.999999962117 + d= 0,ls=0.0,diis 5 -76.4295764092 -1.27D-05 4.18D-05 1.48D-05 5.0 + Grid integrated density: 10.000000052769 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4295778317 -1.51D-06 2.64D-06 1.87D-08 8.5 - Grid integrated density: 9.999999962115 + d= 0,ls=0.0,diis 6 -76.4295779210 -1.51D-06 2.64D-06 1.87D-08 5.0 + Grid integrated density: 10.000000052763 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 7 -76.4295778345 -2.84D-09 2.63D-07 6.36D-10 8.6 + d= 0,ls=0.0,diis 7 -76.4295779238 -2.84D-09 2.63D-07 6.36D-10 5.2 - Total DFT energy = -76.429577834528 - One electron energy = -122.175519707603 - Coulomb energy = 46.233882045213 - Exchange-Corr. energy = -9.268869401206 - Nuclear repulsion energy = 8.780935562662 + Total DFT energy = -76.429577923816 + One electron energy = -122.175519586863 + Coulomb energy = 46.233881907235 + Exchange-Corr. energy = -9.268869474858 + Nuclear repulsion energy = 8.780935564264 Dispersion correction = -0.000006333594 - Numeric. integr. density = 9.999999962115 + Numeric. integr. density = 10.000000052763 - Total iterative time = 0.6s + Total iterative time = 0.4s @@ -7088,13 +7093,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878901D+01 Symmetry=a' - MO Center= -1.6D-01, 3.9D-02, -4.9D-31, r^2= 1.5D-02 + MO Center= -1.6D-01, 3.9D-02, -2.6D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004522 2 O s Vector 2 Occ=2.000000D+00 E=-9.276678D-01 Symmetry=a' - MO Center= 2.0D-02, 1.2D-01, -1.6D-16, r^2= 5.0D-01 + MO Center= 2.0D-02, 1.2D-01, 7.1D-33, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.452970 2 O s 12 0.387602 2 O s @@ -7104,17 +7109,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.042724 1 H py 2 -0.034648 1 H s Vector 3 Occ=2.000000D+00 E=-4.745150D-01 Symmetry=a' - MO Center= 6.5D-02, 8.5D-02, 6.3D-17, r^2= 8.1D-01 + MO Center= 6.5D-02, 8.5D-02, -3.2D-17, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483742 2 O py 1 0.363511 1 H s - 33 -0.352031 3 H s 14 -0.163933 2 O px + 33 -0.352031 3 H s 14 -0.163934 2 O px 18 0.148826 2 O py 2 0.117740 1 H s 34 -0.112148 3 H s 17 -0.056083 2 O px 36 0.039643 3 H px 12 -0.034574 2 O s Vector 4 Occ=2.000000D+00 E=-3.452517D-01 Symmetry=a' - MO Center= -1.9D-01, 1.8D-02, 2.3D-32, r^2= 7.9D-01 + MO Center= -1.9D-01, 1.8D-02, -3.3D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515249 2 O px 12 -0.325015 2 O s @@ -7124,7 +7129,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.091427 2 O py 34 0.081163 3 H s Vector 5 Occ=2.000000D+00 E=-2.633801D-01 Symmetry=a" - MO Center= -1.1D-01, 5.5D-02, -1.3D-14, r^2= 7.4D-01 + MO Center= -1.1D-01, 5.5D-02, 2.3D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.632215 2 O pz 19 0.416769 2 O pz @@ -7133,37 +7138,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.025779 3 H pz Vector 6 Occ=0.000000D+00 E=-4.169532D-02 Symmetry=a' - MO Center= 7.0D-01, 1.8D-01, 9.5D-15, r^2= 6.2D+00 + MO Center= 7.0D-01, 1.8D-01, -2.5D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.505125 3 H s 3 0.390334 1 H s + 35 0.505126 3 H s 3 0.390334 1 H s 12 -0.279505 2 O s 34 0.278672 3 H s - 13 -0.246068 2 O s 2 0.210740 1 H s + 13 -0.246069 2 O s 2 0.210740 1 H s 14 -0.191735 2 O px 17 -0.162798 2 O px 11 -0.144823 2 O s 33 0.110116 3 H s - Vector 7 Occ=0.000000D+00 E= 1.475870D-02 Symmetry=a' - MO Center= 5.8D-01, 5.3D-01, -1.3D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.475868D-02 Symmetry=a' + MO Center= 5.8D-01, 5.3D-01, -1.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.098079 1 H s 35 -1.977004 3 H s - 2 0.394304 1 H s 34 -0.373874 3 H s - 21 -0.356959 2 O py 15 -0.205672 2 O py - 18 -0.186205 2 O py 20 0.132076 2 O px + 3 2.098080 1 H s 35 -1.977005 3 H s + 2 0.394305 1 H s 34 -0.373874 3 H s + 21 -0.356960 2 O py 15 -0.205672 2 O py + 18 -0.186205 2 O py 20 0.132077 2 O px 14 0.079941 2 O px 13 -0.077516 2 O s - Vector 8 Occ=0.000000D+00 E= 8.666479D-02 Symmetry=a' - MO Center= -2.1D-02, -4.2D-01, 1.1D-14, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 8.666478D-02 Symmetry=a' + MO Center= -2.1D-02, -4.2D-01, 4.6D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.855433 2 O s 35 -1.153041 3 H s - 20 1.081761 2 O px 2 -0.915578 1 H s - 34 -0.687868 3 H s 3 -0.558564 1 H s - 21 0.376779 2 O py 39 0.365730 3 H px - 8 0.312343 1 H py 14 -0.269698 2 O px + 13 2.855434 2 O s 35 -1.153043 3 H s + 20 1.081761 2 O px 2 -0.915577 1 H s + 34 -0.687868 3 H s 3 -0.558562 1 H s + 21 0.376778 2 O py 39 0.365731 3 H px + 8 0.312343 1 H py 14 -0.269699 2 O px Vector 9 Occ=0.000000D+00 E= 1.064157D-01 Symmetry=a" - MO Center= -2.6D-01, -2.2D-02, -2.8D-14, r^2= 5.9D+00 + MO Center= -2.6D-01, -2.2D-02, -2.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.251323 2 O pz 19 -0.293681 2 O pz @@ -7171,37 +7176,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.105029 3 H pz 31 -0.027268 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.102886D-01 Symmetry=a' - MO Center= 3.1D-01, -2.4D-01, 1.3D-14, r^2= 7.0D+00 + MO Center= 3.1D-01, -2.4D-01, 1.2D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.188168 3 H s 20 0.995567 2 O px - 34 -0.764047 3 H s 2 -0.614627 1 H s - 21 0.582957 2 O py 3 -0.517626 1 H s + 35 1.188170 3 H s 20 0.995567 2 O px + 34 -0.764046 3 H s 2 -0.614628 1 H s + 21 0.582959 2 O py 3 -0.517629 1 H s 39 -0.350592 3 H px 12 0.321738 2 O s - 33 -0.215396 3 H s 40 0.182968 3 H py + 33 -0.215396 3 H s 40 0.182969 3 H py Vector 11 Occ=0.000000D+00 E= 1.236984D-01 Symmetry=a' - MO Center= 2.7D-01, 1.1D+00, -1.9D-16, r^2= 7.4D+00 + MO Center= 2.7D-01, 1.1D+00, 7.4D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.205898 1 H s 35 -1.530323 3 H s - 13 -0.941041 2 O s 8 -0.661562 1 H py - 20 0.441551 2 O px 21 -0.437033 2 O py - 7 -0.330803 1 H px 39 0.330237 3 H px + 3 2.205899 1 H s 35 -1.530322 3 H s + 13 -0.941043 2 O s 8 -0.661562 1 H py + 20 0.441553 2 O px 21 -0.437035 2 O py + 7 -0.330804 1 H px 39 0.330237 3 H px 15 0.301027 2 O py 1 -0.217102 1 H s Vector 12 Occ=0.000000D+00 E= 1.635352D-01 Symmetry=a' - MO Center= -4.5D-01, -1.4D-01, -4.1D-16, r^2= 8.7D+00 + MO Center= -4.5D-01, -1.4D-01, 1.7D-17, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.605461 2 O py 35 2.266952 3 H s - 3 -2.204629 1 H s 34 2.150643 3 H s - 2 -2.006531 1 H s 20 -1.036217 2 O px + 21 2.605461 2 O py 35 2.266951 3 H s + 3 -2.204627 1 H s 34 2.150644 3 H s + 2 -2.006532 1 H s 20 -1.036217 2 O px 8 0.240221 1 H py 39 -0.236581 3 H px 40 0.215487 3 H py 18 0.209764 2 O py Vector 13 Occ=0.000000D+00 E= 2.015178D-01 Symmetry=a' - MO Center= 9.2D-02, 1.2D-01, 2.9D-15, r^2= 5.1D+00 + MO Center= 9.2D-02, 1.2D-01, 4.1D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.718227 2 O s 2 -2.302569 1 H s @@ -7211,220 +7216,220 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.376733 3 H py 21 0.233325 2 O py Vector 14 Occ=0.000000D+00 E= 2.540914D-01 Symmetry=a" - MO Center= 4.9D-01, 1.3D-01, 1.9D-15, r^2= 3.9D+00 + MO Center= 4.9D-01, 1.3D-01, 1.3D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.140981 3 H pz 9 -0.961382 1 H pz + 41 1.140981 3 H pz 9 -0.961381 1 H pz 22 -0.112484 2 O pz 29 0.061421 2 O d -1 24 -0.031799 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.652135D-01 Symmetry=a' - MO Center= -5.1D-02, 6.9D-02, 5.1D-15, r^2= 5.3D+00 + MO Center= -5.1D-02, 6.9D-02, 6.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.593422 2 O s 2 -2.431929 1 H s + 13 4.593421 2 O s 2 -2.431929 1 H s 34 -2.144696 3 H s 20 1.835408 2 O px 21 0.768134 2 O py 7 -0.702517 1 H px 40 -0.632296 3 H py 17 0.589496 2 O px - 3 -0.428511 1 H s 39 -0.386035 3 H px + 3 -0.428510 1 H s 39 -0.386035 3 H px Vector 16 Occ=0.000000D+00 E= 2.945578D-01 Symmetry=a" - MO Center= 2.0D-01, 2.9D-01, -5.9D-16, r^2= 4.4D+00 + MO Center= 2.0D-01, 2.9D-01, -4.5D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.264981 1 H pz 22 -1.268802 2 O pz + 9 1.264982 1 H pz 22 -1.268802 2 O pz 41 1.024481 3 H pz 19 -0.519346 2 O pz 16 -0.158719 2 O pz Vector 17 Occ=0.000000D+00 E= 4.144381D-01 Symmetry=a' - MO Center= 3.4D-01, 2.5D-01, -4.9D-16, r^2= 5.4D+00 + MO Center= 3.4D-01, 2.5D-01, -3.5D-19, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.144208 2 O py 40 -1.956188 3 H py + 21 2.144208 2 O py 40 -1.956187 3 H py 7 1.778394 1 H px 8 -1.207763 1 H py 3 -1.012642 1 H s 35 1.007560 3 H s 20 -0.808575 2 O px 39 -0.557973 3 H px - 18 0.236089 2 O py 34 -0.208945 3 H s + 18 0.236090 2 O py 34 -0.208943 3 H s Vector 18 Occ=0.000000D+00 E= 4.567882D-01 Symmetry=a' - MO Center= 9.8D-01, -6.4D-01, 1.5D-16, r^2= 3.9D+00 + MO Center= 9.8D-01, -6.4D-01, -3.2D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.894061 2 O s 34 -3.710000 3 H s - 39 2.129871 3 H px 12 1.869659 2 O s - 40 -1.536976 3 H py 35 -1.021656 3 H s + 13 3.894059 2 O s 34 -3.710003 3 H s + 39 2.129872 3 H px 12 1.869658 2 O s + 40 -1.536978 3 H py 35 -1.021656 3 H s 17 0.528825 2 O px 33 -0.435052 3 H s 20 0.431460 2 O px 7 0.427777 1 H px Vector 19 Occ=0.000000D+00 E= 4.860503D-01 Symmetry=a' - MO Center= 2.0D-01, 1.2D+00, -4.1D-16, r^2= 4.0D+00 + MO Center= 2.0D-01, 1.2D+00, -3.3D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 5.996941 1 H s 8 -3.364534 1 H py - 34 -3.230658 3 H s 13 -2.527990 2 O s - 40 -1.454171 3 H py 3 1.400122 1 H s - 39 1.208494 3 H px 12 -1.186820 2 O s + 2 5.996941 1 H s 8 -3.364535 1 H py + 34 -3.230655 3 H s 13 -2.527993 2 O s + 40 -1.454170 3 H py 3 1.400121 1 H s + 39 1.208492 3 H px 12 -1.186822 2 O s 21 -1.185366 2 O py 18 -1.032163 2 O py Vector 20 Occ=0.000000D+00 E= 5.889881D-01 Symmetry=a' - MO Center= -1.9D-02, 4.7D-02, -1.8D-16, r^2= 4.2D+00 + MO Center= -1.9D-02, 4.7D-02, -1.5D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -6.476664 3 H s 2 6.071094 1 H s - 21 -2.221596 2 O py 8 -1.880749 1 H py + 21 -2.221595 2 O py 8 -1.880749 1 H py 40 -1.583664 3 H py 39 1.466835 3 H px 18 -1.026088 2 O py 20 0.893734 2 O px 35 -0.884658 3 H s 3 0.837824 1 H s Vector 21 Occ=0.000000D+00 E= 6.959488D-01 Symmetry=a' - MO Center= 2.3D-01, 1.9D-01, 1.1D-16, r^2= 3.3D+00 + MO Center= 2.3D-01, 1.9D-01, -1.4D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 6.185702 2 O s 34 -4.191812 3 H s + 13 6.185701 2 O s 34 -4.191812 3 H s 2 -4.090834 1 H s 20 1.437260 2 O px 12 1.416368 2 O s 39 0.744096 3 H px - 1 0.596638 1 H s 33 0.582078 3 H s + 1 0.596638 1 H s 33 0.582079 3 H s 30 -0.571903 2 O d 0 21 0.530794 2 O py Vector 22 Occ=0.000000D+00 E= 8.718313D-01 Symmetry=a" - MO Center= -4.2D-01, -5.3D-02, -1.9D-17, r^2= 2.0D+00 + MO Center= -4.2D-01, -5.3D-02, -1.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.028416 2 O d 1 22 -0.787420 2 O pz - 41 0.591799 3 H pz 9 0.578528 1 H pz - 29 -0.340220 2 O d -1 16 -0.243446 2 O pz + 41 0.591801 3 H pz 9 0.578527 1 H pz + 29 -0.340218 2 O d -1 16 -0.243446 2 O pz 19 0.077531 2 O pz 38 -0.025760 3 H pz Vector 23 Occ=0.000000D+00 E= 8.811035D-01 Symmetry=a' - MO Center= -4.1D-01, -5.8D-02, -4.2D-16, r^2= 2.1D+00 + MO Center= -4.1D-01, -5.8D-02, -1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.871775 2 O s 32 -0.718005 2 O d 2 7 0.684280 1 H px 34 -0.647737 3 H s - 39 0.646626 3 H px 2 -0.597276 1 H s + 39 0.646626 3 H px 2 -0.597275 1 H s 28 -0.584958 2 O d -2 30 0.573622 2 O d 0 12 0.567030 2 O s 20 -0.532117 2 O px Vector 24 Occ=0.000000D+00 E= 9.101650D-01 Symmetry=a" - MO Center= 8.9D-03, 4.6D-02, 6.8D-17, r^2= 2.1D+00 + MO Center= 8.9D-03, 4.6D-02, -3.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.125287 2 O d -1 9 -0.765317 1 H pz - 41 0.734910 3 H pz 31 0.382224 2 O d 1 + 29 1.125288 2 O d -1 9 -0.765318 1 H pz + 41 0.734909 3 H pz 31 0.382222 2 O d 1 38 -0.066687 3 H pz 6 0.054893 1 H pz - 22 0.037715 2 O pz 16 0.033295 2 O pz + 22 0.037716 2 O pz 16 0.033296 2 O pz Vector 25 Occ=0.000000D+00 E= 1.006124D+00 Symmetry=a' - MO Center= 8.8D-02, 1.5D-01, 3.6D-17, r^2= 2.0D+00 + MO Center= 8.8D-02, 1.5D-01, -9.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.239775 2 O s 2 -2.469805 1 H s - 34 -2.264455 3 H s 12 1.353605 2 O s + 13 3.239775 2 O s 2 -2.469804 1 H s + 34 -2.264456 3 H s 12 1.353605 2 O s 17 1.065112 2 O px 8 0.749028 1 H py 20 0.704533 2 O px 40 -0.600143 3 H py 33 0.547323 3 H s 30 0.532739 2 O d 0 Vector 26 Occ=0.000000D+00 E= 1.133995D+00 Symmetry=a" - MO Center= 1.5D-01, 1.8D-01, -1.9D-16, r^2= 1.6D+00 + MO Center= 1.5D-01, 1.8D-01, 4.5D-19, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.569708 2 O pz 16 -0.944179 2 O pz 9 -0.649310 1 H pz 41 -0.552016 3 H pz - 31 -0.368016 2 O d 1 29 0.197080 2 O d -1 + 31 -0.368016 2 O d 1 29 0.197079 2 O d -1 22 0.132821 2 O pz 38 0.050819 3 H pz Vector 27 Occ=0.000000D+00 E= 1.160602D+00 Symmetry=a' - MO Center= -2.4D-01, -1.5D-01, 1.7D-16, r^2= 2.0D+00 + MO Center= -2.4D-01, -1.5D-01, 3.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.582818 1 H s 34 -3.729865 3 H s + 2 4.582819 1 H s 34 -3.729865 3 H s 18 -1.900812 2 O py 8 -1.568865 1 H py 39 1.409646 3 H px 21 -0.968571 2 O py - 13 -0.826587 2 O s 40 -0.728500 3 H py + 13 -0.826586 2 O s 40 -0.728500 3 H py 28 0.610911 2 O d -2 15 0.601737 2 O py Vector 28 Occ=0.000000D+00 E= 1.253787D+00 Symmetry=a' - MO Center= -3.5D-01, 1.2D-01, -1.1D-16, r^2= 1.8D+00 + MO Center= -3.5D-01, 1.2D-01, -2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.783152 2 O s 17 1.615145 2 O px - 34 -1.510822 3 H s 1 -0.905061 1 H s + 13 1.783153 2 O s 17 1.615145 2 O px + 34 -1.510820 3 H s 1 -0.905061 1 H s 30 -0.729296 2 O d 0 33 -0.686747 3 H s 14 -0.669995 2 O px 11 0.507152 2 O s - 2 0.488422 1 H s 8 -0.430078 1 H py + 2 0.488420 1 H s 8 -0.430077 1 H py Vector 29 Occ=0.000000D+00 E= 1.653276D+00 Symmetry=a' - MO Center= 3.0D-01, 1.4D-01, -6.1D-18, r^2= 1.8D+00 + MO Center= 3.0D-01, 1.4D-01, -3.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991878 2 O py 2 -0.808564 1 H s + 21 0.991877 2 O py 2 -0.808563 1 H s 34 0.778439 3 H s 7 0.770970 1 H px 4 -0.754880 1 H px 37 0.711593 3 H py 18 0.667801 2 O py 40 -0.564102 3 H py 39 -0.526910 3 H px 3 -0.467000 1 H s Vector 30 Occ=0.000000D+00 E= 1.674151D+00 Symmetry=a" - MO Center= 3.1D-01, -2.6D-02, -4.4D-17, r^2= 1.5D+00 + MO Center= 3.1D-01, -2.6D-02, 7.5D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.049525 3 H pz 6 -0.771638 1 H pz + 38 1.049526 3 H pz 6 -0.771638 1 H pz 29 0.741020 2 O d -1 31 0.349937 2 O d 1 - 41 -0.165725 3 H pz 19 -0.088708 2 O pz + 41 -0.165725 3 H pz 19 -0.088709 2 O pz 9 0.086054 1 H pz 24 -0.065283 2 O d -1 22 0.048690 2 O pz 16 0.037594 2 O pz Vector 31 Occ=0.000000D+00 E= 1.771458D+00 Symmetry=a" - MO Center= 3.0D-01, 3.8D-01, -3.3D-19, r^2= 1.4D+00 + MO Center= 3.0D-01, 3.8D-01, 4.0D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.117077 1 H pz 38 0.792682 3 H pz - 19 -0.732194 2 O pz 31 0.562537 2 O d 1 + 6 1.117078 1 H pz 38 0.792682 3 H pz + 19 -0.732193 2 O pz 31 0.562537 2 O d 1 29 -0.384117 2 O d -1 22 0.200241 2 O pz - 41 -0.122289 3 H pz 9 -0.113359 1 H pz + 41 -0.122288 3 H pz 9 -0.113359 1 H pz 26 -0.054462 2 O d 1 16 0.041604 2 O pz Vector 32 Occ=0.000000D+00 E= 1.970545D+00 Symmetry=a' - MO Center= 4.9D-01, -2.4D-01, 7.2D-17, r^2= 1.2D+00 + MO Center= 4.9D-01, -2.4D-01, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.920092 3 H s 2 -1.428032 1 H s 18 1.262434 2 O py 39 -0.994403 3 H px 40 0.863204 3 H py 8 0.789094 1 H py - 15 -0.708227 2 O py 37 -0.673348 3 H py - 36 0.619286 3 H px 12 -0.560915 2 O s + 15 -0.708226 2 O py 37 -0.673348 3 H py + 36 0.619286 3 H px 12 -0.560916 2 O s Vector 33 Occ=0.000000D+00 E= 2.034888D+00 Symmetry=a' - MO Center= 1.8D-01, 2.0D-01, -4.8D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 2.0D-01, -7.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.509638 2 O s 13 1.138806 2 O s 4 1.100418 1 H px 32 -1.018315 2 O d 2 2 -1.010144 1 H s 28 -0.934864 2 O d -2 34 -0.847353 3 H s 37 0.811801 3 H py - 36 0.687255 3 H px 11 -0.597824 2 O s + 36 0.687256 3 H px 11 -0.597823 2 O s Vector 34 Occ=0.000000D+00 E= 2.144692D+00 Symmetry=a' - MO Center= 2.2D-01, 5.8D-01, -5.2D-17, r^2= 1.3D+00 + MO Center= 2.2D-01, 5.8D-01, -8.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.818681 1 H s 12 -1.491184 2 O s - 11 1.317284 2 O s 8 -1.175550 1 H py - 13 -0.966732 2 O s 18 -0.900483 2 O py - 5 0.859120 1 H py 36 0.583380 3 H px + 2 1.818682 1 H s 12 -1.491183 2 O s + 11 1.317284 2 O s 8 -1.175551 1 H py + 13 -0.966732 2 O s 18 -0.900484 2 O py + 5 0.859121 1 H py 36 0.583380 3 H px 10 0.568999 2 O s 33 -0.509229 3 H s Vector 35 Occ=0.000000D+00 E= 2.333671D+00 Symmetry=a' - MO Center= 1.4D-01, 1.8D-01, 1.8D-17, r^2= 1.8D+00 + MO Center= 1.4D-01, 1.8D-01, -4.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.530613 1 H s 34 -4.259583 3 H s + 2 4.530613 1 H s 34 -4.259582 3 H s 18 -3.719496 2 O py 1 2.246071 1 H s 33 -2.076596 3 H s 28 -1.540387 2 O d -2 - 8 -1.470625 1 H py 32 1.380370 2 O d 2 + 8 -1.470625 1 H py 32 1.380369 2 O d 2 17 1.369891 2 O px 21 -1.168200 2 O py Vector 36 Occ=0.000000D+00 E= 2.581573D+00 Symmetry=a' - MO Center= 9.9D-02, 1.1D-01, 1.6D-17, r^2= 1.7D+00 + MO Center= 9.9D-02, 1.1D-01, 2.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.668687 2 O s 13 4.486386 2 O s @@ -7434,17 +7439,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.002369 2 O d 0 5 0.876262 1 H py Vector 37 Occ=0.000000D+00 E= 3.171853D+00 Symmetry=a" - MO Center= -1.7D-01, 3.1D-02, -5.0D-19, r^2= 7.5D-01 + MO Center= -1.7D-01, 3.1D-02, -1.5D-18, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.185888 2 O d 1 31 -0.707369 2 O d 1 41 -0.361693 3 H pz 22 0.301628 2 O pz - 9 -0.226701 1 H pz 19 0.166590 2 O pz - 24 -0.120252 2 O d -1 38 0.090462 3 H pz - 6 0.066976 1 H pz 29 0.059505 2 O d -1 + 9 -0.226700 1 H pz 19 0.166590 2 O pz + 24 -0.120251 2 O d -1 38 0.090462 3 H pz + 6 0.066976 1 H pz 29 0.059504 2 O d -1 Vector 38 Occ=0.000000D+00 E= 3.181421D+00 Symmetry=a' - MO Center= -1.7D-01, 3.9D-02, -1.3D-18, r^2= 7.8D-01 + MO Center= -1.7D-01, 3.9D-02, 8.5D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.840085 2 O d 2 23 0.692920 2 O d -2 @@ -7454,34 +7459,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.254175 2 O px 30 0.238048 2 O d 0 Vector 39 Occ=0.000000D+00 E= 3.194079D+00 Symmetry=a" - MO Center= -1.3D-01, 5.8D-02, 1.3D-18, r^2= 7.6D-01 + MO Center= -1.3D-01, 5.8D-02, -1.7D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.195852 2 O d -1 29 -0.722942 2 O d -1 - 9 0.399492 1 H pz 41 -0.228767 3 H pz - 6 -0.142859 1 H pz 26 0.123499 2 O d 1 + 9 0.399492 1 H pz 41 -0.228766 3 H pz + 6 -0.142859 1 H pz 26 0.123498 2 O d 1 22 -0.089250 2 O pz 31 -0.089281 2 O d 1 38 0.061715 3 H pz 19 -0.041261 2 O pz Vector 40 Occ=0.000000D+00 E= 3.453489D+00 Symmetry=a' - MO Center= -3.0D-02, 4.0D-02, -9.0D-18, r^2= 8.6D-01 + MO Center= -3.0D-02, 4.0D-02, 5.2D-19, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084529 2 O s 13 1.354483 2 O s 17 1.304136 2 O px 34 -1.210856 3 H s - 33 -1.117374 3 H s 2 -1.081818 1 H s + 33 -1.117373 3 H s 2 -1.081818 1 H s 25 -1.053081 2 O d 0 1 -0.936531 1 H s 36 0.728177 3 H px 5 0.638292 1 H py Vector 41 Occ=0.000000D+00 E= 3.699475D+00 Symmetry=a' - MO Center= -8.6D-02, 1.1D-01, 2.1D-19, r^2= 8.8D-01 + MO Center= -8.6D-02, 1.1D-01, 3.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.451505 1 H s 18 -2.165983 2 O py 1 1.639323 1 H s 34 -1.630032 3 H s - 5 -0.982489 1 H py 12 -0.984083 2 O s + 5 -0.982489 1 H py 12 -0.984082 2 O s 23 -0.924047 2 O d -2 33 -0.919116 3 H s - 27 0.896079 2 O d 2 8 -0.839208 1 H py + 27 0.896078 2 O d 2 8 -0.839208 1 H py center of mass @@ -7490,9 +7495,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 4.154028476745 0.806862880303 0.000000000000 - 0.806862880303 2.789174401373 0.000000000000 - 0.000000000000 0.000000000000 6.943202878118 + 4.154028474436 0.806862881074 0.000000000000 + 0.806862881074 2.789174401350 0.000000000000 + 0.000000000000 0.000000000000 6.943202875786 Multipole analysis of the density --------------------------------- @@ -7501,19 +7506,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.674561 0.705437 0.705437 -0.736314 + 1 1 0 0 0.674561 0.705438 0.705438 -0.736314 1 0 1 0 0.226434 -0.606610 -0.606610 1.439654 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.765814 -3.685135 -3.685135 2.604455 2 1 1 0 -0.446314 0.264814 0.264814 -0.975942 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.506526 -3.906717 -3.906717 4.306908 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.928770 -2.964385 -2.964385 0.000000 - Parallel integral file used 5 records with 0 large values + Parallel integral file used 8 records with 0 large values Line search: step= 1.00 grad=-4.6D-02 hess= 3.7D-02 energy= -76.429578 mode=downhill @@ -7536,12 +7541,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.20368976 0.91493074 0.00000000 - 2 O 8.0000 -0.14247270 0.00803024 0.00000000 - 3 H 1.0000 0.68534611 -0.50331300 0.00000000 - 4 X O 0.0000 2.10641217 -1.67860645 0.00000000 - 5 X H 0.0000 2.06557484 -2.26417437 -0.76644731 - 6 X H 0.0000 2.06557484 -2.26417437 0.76644731 + 1 H 1.0000 0.20368952 0.91493095 0.00000000 + 2 O 8.0000 -0.14247276 0.00803037 0.00000000 + 3 H 1.0000 0.68534624 -0.50331304 0.00000000 + 4 X O 0.0000 2.10641224 -1.67860655 0.00000000 + 5 X H 0.0000 2.06557489 -2.26417447 -0.76644731 + 6 X H 0.0000 2.06557489 -2.26417447 0.76644731 Atomic Mass ----------- @@ -7550,13 +7555,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.0652452152 + Effective nuclear repulsion energy (a.u.) 9.0652439605 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4738406978 0.8992444003 0.0000000000 + -0.4738418173 0.8992466386 0.0000000000 Symmetry information -------------------- @@ -7607,7 +7612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -7631,8 +7636,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -7649,7 +7654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -7664,16 +7669,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004140090 - DFT-D3 Model - s8 scale factor : -0.000004140083 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -7692,12 +7694,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 8.6 - Time prior to 1st pass: 8.6 + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57349 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -7706,49 +7709,50 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305840 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000133729 + Grid integrated density: 10.000000133731 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4316736076 -8.55D+01 3.03D-03 1.12D-02 8.8 - Grid integrated density: 10.000000131501 + d= 0,ls=0.0,diis 1 -76.4316736187 -8.55D+01 3.03D-03 1.12D-02 5.3 + Grid integrated density: 10.000000131502 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4328164809 -1.14D-03 7.00D-04 7.95D-04 8.8 - Grid integrated density: 10.000000134799 + d= 0,ls=0.0,diis 2 -76.4328164805 -1.14D-03 7.00D-04 7.95D-04 5.3 + Grid integrated density: 10.000000134801 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4327520443 6.44D-05 3.97D-04 1.55D-03 8.9 - Grid integrated density: 10.000000133029 + d= 0,ls=0.0,diis 3 -76.4327520442 6.44D-05 3.97D-04 1.55D-03 5.3 + Grid integrated density: 10.000000133031 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4328957929 -1.44D-04 6.28D-05 1.97D-05 9.0 - Grid integrated density: 10.000000133029 + d= 0,ls=0.0,diis 4 -76.4328957924 -1.44D-04 6.28D-05 1.97D-05 5.4 + Grid integrated density: 10.000000133030 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4328978890 -2.10D-06 8.86D-06 3.37D-07 9.1 - Grid integrated density: 10.000000133018 + d= 0,ls=0.0,diis 5 -76.4328978885 -2.10D-06 8.86D-06 3.37D-07 5.4 + Grid integrated density: 10.000000133019 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4328979272 -3.82D-08 9.74D-07 6.62D-09 9.1 + d= 0,ls=0.0,diis 6 -76.4328979267 -3.82D-08 9.74D-07 6.62D-09 5.5 - Total DFT energy = -76.432897927214 - One electron energy = -122.677954850524 - Coulomb energy = 46.477699240906 - Exchange-Corr. energy = -9.297883392739 - Nuclear repulsion energy = 9.065245215226 + Total DFT energy = -76.432897926715 + One electron energy = -122.677952655139 + Coulomb energy = 46.477698172681 + Exchange-Corr. energy = -9.297883264686 + Nuclear repulsion energy = 9.065243960519 - Dispersion correction = -0.000004140083 + Dispersion correction = -0.000004140090 - Numeric. integr. density = 10.000000133018 + Numeric. integr. density = 10.000000133019 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -7765,13 +7769,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878599D+01 Symmetry=a' - MO Center= -1.4D-01, 8.1D-03, 6.1D-28, r^2= 1.5D-02 + MO Center= -1.4D-01, 8.1D-03, -3.9D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004549 2 O s - Vector 2 Occ=2.000000D+00 E=-9.417041D-01 Symmetry=a' - MO Center= 5.6D-02, 7.6D-02, -3.5D-17, r^2= 4.9D-01 + Vector 2 Occ=2.000000D+00 E=-9.417040D-01 Symmetry=a' + MO Center= 5.6D-02, 7.6D-02, 3.7D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449287 2 O s 12 0.360549 2 O s @@ -7781,7 +7785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.037479 3 H s 2 -0.037022 1 H s Vector 3 Occ=2.000000D+00 E=-4.788072D-01 Symmetry=a' - MO Center= 6.8D-02, 7.8D-02, 1.0D-18, r^2= 7.8D-01 + MO Center= 6.8D-02, 7.8D-02, -1.1D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.488610 2 O py 1 0.363859 1 H s @@ -7791,17 +7795,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039796 3 H px 28 -0.034482 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.534000D-01 Symmetry=a' - MO Center= -1.9D-01, -8.9D-03, -3.0D-17, r^2= 7.6D-01 + MO Center= -1.9D-01, -8.9D-03, 1.3D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.514944 2 O px 12 -0.345637 2 O s 17 0.262189 2 O px 1 0.220275 1 H s - 33 0.220584 3 H s 11 -0.179072 2 O s + 33 0.220584 3 H s 11 -0.179071 2 O s 15 0.174077 2 O py 13 -0.107507 2 O s 18 0.088495 2 O py 2 0.075035 1 H s Vector 5 Occ=2.000000D+00 E=-2.664091D-01 Symmetry=a" - MO Center= -9.8D-02, 2.3D-02, -4.7D-16, r^2= 7.3D-01 + MO Center= -9.8D-02, 2.3D-02, 1.2D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631905 2 O pz 19 0.415188 2 O pz @@ -7809,8 +7813,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.028189 3 H pz 9 0.027692 1 H pz 41 0.027655 3 H pz - Vector 6 Occ=0.000000D+00 E=-3.772369D-02 Symmetry=a' - MO Center= 7.0D-01, 2.9D-01, -2.2D-15, r^2= 6.4D+00 + Vector 6 Occ=0.000000D+00 E=-3.772371D-02 Symmetry=a' + MO Center= 7.0D-01, 2.9D-01, 7.7D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.471628 3 H s 3 0.467131 1 H s @@ -7819,151 +7823,151 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.166941 2 O px 17 -0.143113 2 O px 11 -0.138730 2 O s 33 0.070644 3 H s - Vector 7 Occ=0.000000D+00 E= 1.796152D-02 Symmetry=a' - MO Center= 6.8D-01, 2.9D-01, 8.1D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.796151D-02 Symmetry=a' + MO Center= 6.8D-01, 2.9D-01, -2.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.227231 1 H s 35 -2.222888 3 H s + 3 2.227231 1 H s 35 -2.222887 3 H s 2 0.395634 1 H s 34 -0.394717 3 H s 21 -0.372183 2 O py 15 -0.191141 2 O py 18 -0.178809 2 O py 20 0.126174 2 O px 14 0.064971 2 O px 17 0.060613 2 O px - Vector 8 Occ=0.000000D+00 E= 8.930924D-02 Symmetry=a' - MO Center= -3.5D-01, -7.5D-02, 4.8D-15, r^2= 9.6D+00 + Vector 8 Occ=0.000000D+00 E= 8.930923D-02 Symmetry=a' + MO Center= -3.5D-01, -7.5D-02, -3.1D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.019548 2 O s 20 1.271456 2 O px - 2 -0.983489 1 H s 34 -0.974709 3 H s - 35 -0.816673 3 H s 3 -0.800695 1 H s + 13 3.019547 2 O s 20 1.271456 2 O px + 2 -0.983489 1 H s 34 -0.974708 3 H s + 35 -0.816674 3 H s 3 -0.800695 1 H s 21 0.431007 2 O py 8 0.314787 1 H py 39 0.296650 3 H px 14 -0.249510 2 O px Vector 9 Occ=0.000000D+00 E= 1.063199D-01 Symmetry=a" - MO Center= -2.7D-01, -3.4D-02, -2.4D-14, r^2= 5.9D+00 + MO Center= -2.7D-01, -3.4D-02, 1.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.258813 2 O pz 19 -0.286137 2 O pz - 16 -0.253430 2 O pz 9 -0.130942 1 H pz + 16 -0.253430 2 O pz 9 -0.130943 1 H pz 41 -0.129363 3 H pz 31 -0.030605 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.177861D-01 Symmetry=a' - MO Center= 2.9D-01, 1.2D-01, 1.4D-14, r^2= 7.8D+00 + MO Center= 2.9D-01, 1.2D-01, 7.1D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.128918 2 O s 20 -0.872700 2 O px - 35 -0.628256 3 H s 3 -0.549165 1 H s - 34 0.352206 3 H s 2 0.344478 1 H s - 8 0.326108 1 H py 39 0.325183 3 H px - 21 -0.305565 2 O py 12 -0.276084 2 O s + 13 1.128916 2 O s 20 -0.872701 2 O px + 35 -0.628260 3 H s 3 -0.549161 1 H s + 34 0.352207 3 H s 2 0.344479 1 H s + 8 0.326107 1 H py 39 0.325183 3 H px + 21 -0.305566 2 O py 12 -0.276085 2 O s - Vector 11 Occ=0.000000D+00 E= 1.294791D-01 Symmetry=a' - MO Center= 6.4D-01, 3.2D-01, -3.6D-16, r^2= 7.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.294790D-01 Symmetry=a' + MO Center= 6.4D-01, 3.2D-01, 4.4D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.185579 1 H s 35 -2.153144 3 H s - 21 -0.631878 2 O py 39 0.576974 3 H px - 8 -0.557215 1 H py 15 0.333338 2 O py - 7 -0.322656 1 H px 40 -0.237749 3 H py - 20 0.223516 2 O px 1 -0.184608 1 H s + 3 2.185580 1 H s 35 -2.153142 3 H s + 21 -0.631877 2 O py 39 0.576973 3 H px + 8 -0.557216 1 H py 15 0.333338 2 O py + 7 -0.322657 1 H px 40 -0.237748 3 H py + 20 0.223517 2 O px 1 -0.184608 1 H s - Vector 12 Occ=0.000000D+00 E= 1.639349D-01 Symmetry=a' - MO Center= -4.6D-01, -1.0D-01, 7.2D-19, r^2= 8.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.639348D-01 Symmetry=a' + MO Center= -4.6D-01, -1.0D-01, -4.8D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.637679 2 O py 3 -2.317369 1 H s - 35 2.320820 3 H s 2 -2.200103 1 H s + 21 2.637679 2 O py 3 -2.317368 1 H s + 35 2.320820 3 H s 2 -2.200102 1 H s 34 2.208260 3 H s 20 -0.897486 2 O px - 8 0.277648 1 H py 18 0.233160 2 O py - 39 -0.207660 3 H px 40 0.195116 3 H py + 8 0.277647 1 H py 18 0.233160 2 O py + 39 -0.207661 3 H px 40 0.195116 3 H py Vector 13 Occ=0.000000D+00 E= 2.091391D-01 Symmetry=a' - MO Center= 1.6D-01, 1.1D-01, 1.1D-15, r^2= 4.8D+00 + MO Center= 1.6D-01, 1.1D-01, -2.6D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.592970 2 O s 2 -2.216650 1 H s + 13 4.592971 2 O s 2 -2.216650 1 H s 34 -2.207140 3 H s 20 0.591278 2 O px 7 0.585881 1 H px 40 0.455924 3 H py 3 -0.403768 1 H s 35 -0.404571 3 H s - 39 0.393065 3 H px 17 0.206934 2 O px + 39 0.393065 3 H px 17 0.206935 2 O px Vector 14 Occ=0.000000D+00 E= 2.592977D-01 Symmetry=a" - MO Center= 4.7D-01, 2.1D-01, -5.1D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.1D-01, 4.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.107436 3 H pz 9 1.098575 1 H pz + 41 -1.107436 3 H pz 9 1.098574 1 H pz 29 -0.064944 2 O d -1 24 0.033463 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.635426D-01 Symmetry=a' - MO Center= -3.3D-02, 4.5D-02, 7.5D-15, r^2= 5.3D+00 + MO Center= -3.3D-02, 4.5D-02, -1.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.755311 2 O s 2 -2.368869 1 H s - 34 -2.356683 3 H s 20 1.900353 2 O px + 34 -2.356682 3 H s 20 1.900353 2 O px 7 -0.657127 1 H px 21 0.647778 2 O py 17 0.625835 2 O px 40 -0.552451 3 H py 3 -0.406451 1 H s 35 -0.403225 3 H s Vector 16 Occ=0.000000D+00 E= 2.935272D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, 2.0D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, -2.9D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.262172 2 O pz 9 1.147914 1 H pz - 41 1.136043 3 H pz 19 -0.545336 2 O pz + 22 -1.262172 2 O pz 9 1.147915 1 H pz + 41 1.136042 3 H pz 19 -0.545336 2 O pz 16 -0.161889 2 O pz 31 0.026783 2 O d 1 - Vector 17 Occ=0.000000D+00 E= 4.234406D-01 Symmetry=a' - MO Center= 3.7D-01, 1.8D-01, 3.0D-17, r^2= 5.4D+00 + Vector 17 Occ=0.000000D+00 E= 4.234405D-01 Symmetry=a' + MO Center= 3.7D-01, 1.8D-01, -2.3D-19, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.252838 3 H py 21 2.117130 2 O py - 7 1.815048 1 H px 8 -1.453905 1 H py + 40 -2.252836 3 H py 21 2.117130 2 O py + 7 1.815048 1 H px 8 -1.453904 1 H py 3 -1.057238 1 H s 35 1.057042 3 H s - 2 0.729049 1 H s 34 -0.730898 3 H s + 2 0.729046 1 H s 34 -0.730896 3 H s 20 -0.718232 2 O px 39 -0.556299 3 H px Vector 18 Occ=0.000000D+00 E= 4.730428D-01 Symmetry=a' - MO Center= 6.5D-01, 2.2D-01, 6.7D-17, r^2= 5.0D+00 + MO Center= 6.5D-01, 2.2D-01, 6.4D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.994782 2 O s 34 -2.756969 3 H s - 2 -2.539826 1 H s 12 2.358717 2 O s - 39 1.553220 3 H px 8 1.496932 1 H py - 40 -0.860031 3 H py 7 0.696451 1 H px - 35 -0.623151 3 H s 3 -0.570263 1 H s + 13 4.994779 2 O s 34 -2.756978 3 H s + 2 -2.539814 1 H s 12 2.358717 2 O s + 39 1.553224 3 H px 8 1.496925 1 H py + 40 -0.860036 3 H py 7 0.696450 1 H px + 35 -0.623153 3 H s 3 -0.570260 1 H s - Vector 19 Occ=0.000000D+00 E= 4.939817D-01 Symmetry=a' - MO Center= 5.0D-01, 2.8D-01, -2.9D-17, r^2= 4.8D+00 + Vector 19 Occ=0.000000D+00 E= 4.939816D-01 Symmetry=a' + MO Center= 5.0D-01, 2.8D-01, -1.2D-17, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.219214 1 H s 34 -6.071164 3 H s - 8 -3.286978 1 H py 40 -2.329189 3 H py - 39 2.247052 3 H px 21 -1.364689 2 O py - 3 1.330597 1 H s 35 -1.302028 3 H s - 18 -1.132668 2 O py 20 0.447768 2 O px + 2 6.219215 1 H s 34 -6.071150 3 H s + 8 -3.286980 1 H py 40 -2.329186 3 H py + 39 2.247047 3 H px 21 -1.364689 2 O py + 3 1.330598 1 H s 35 -1.302026 3 H s + 18 -1.132668 2 O py 20 0.447766 2 O px Vector 20 Occ=0.000000D+00 E= 5.823183D-01 Symmetry=a' - MO Center= 1.7D-03, 5.5D-02, -5.0D-18, r^2= 4.1D+00 + MO Center= 1.7D-03, 5.5D-02, -1.0D-17, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.546974 1 H s 34 -6.574199 3 H s + 2 6.546972 1 H s 34 -6.574200 3 H s 21 -2.176533 2 O py 8 -2.010026 1 H py - 40 -1.576819 3 H py 39 1.270751 3 H px + 40 -1.576820 3 H py 39 1.270753 3 H px 18 -0.967000 2 O py 3 0.825055 1 H s - 35 -0.828373 3 H s 20 0.742277 2 O px + 35 -0.828373 3 H s 20 0.742278 2 O px Vector 21 Occ=0.000000D+00 E= 7.105098D-01 Symmetry=a' - MO Center= 2.2D-01, 1.3D-01, -1.6D-18, r^2= 3.1D+00 + MO Center= 2.2D-01, 1.3D-01, 1.0D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.942625 2 O s 2 -3.957650 1 H s - 34 -3.965319 3 H s 20 1.478130 2 O px - 12 1.279943 2 O s 30 -0.636095 2 O d 0 + 13 5.942626 2 O s 2 -3.957650 1 H s + 34 -3.965321 3 H s 20 1.478129 2 O px + 12 1.279944 2 O s 30 -0.636095 2 O d 0 1 0.560814 1 H s 33 0.559752 3 H s - 39 0.526307 3 H px 21 0.500909 2 O py + 39 0.526308 3 H px 21 0.500909 2 O py Vector 22 Occ=0.000000D+00 E= 8.720654D-01 Symmetry=a" - MO Center= -4.2D-01, -8.5D-02, 1.6D-15, r^2= 2.0D+00 + MO Center= -4.2D-01, -8.5D-02, 2.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.025190 2 O d 1 22 -0.799045 2 O pz @@ -7972,36 +7976,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.079658 2 O pz 38 -0.025444 3 H pz 6 -0.025314 1 H pz - Vector 23 Occ=0.000000D+00 E= 8.843102D-01 Symmetry=a' - MO Center= -3.6D-01, -6.5D-02, -1.1D-15, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.843101D-01 Symmetry=a' + MO Center= -3.6D-01, -6.5D-02, -3.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111365 2 O s 32 -0.803816 2 O d 2 - 34 -0.751606 3 H s 2 -0.745912 1 H s + 13 1.111364 2 O s 32 -0.803815 2 O d 2 + 34 -0.751606 3 H s 2 -0.745911 1 H s 7 0.706895 1 H px 39 0.651069 3 H px 28 -0.614520 2 O d -2 12 0.565377 2 O s - 20 -0.466109 2 O px 30 0.450675 2 O d 0 + 20 -0.466110 2 O px 30 0.450676 2 O d 0 Vector 24 Occ=0.000000D+00 E= 9.139012D-01 Symmetry=a" - MO Center= 5.6D-03, 5.6D-02, 8.8D-17, r^2= 2.1D+00 + MO Center= 5.6D-03, 5.6D-02, -4.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.137835 2 O d -1 9 -0.786376 1 H pz - 41 0.785566 3 H pz 31 0.384712 2 O d 1 + 41 0.785565 3 H pz 31 0.384712 2 O d 1 38 -0.051921 3 H pz 6 0.051440 1 H pz Vector 25 Occ=0.000000D+00 E= 1.001796D+00 Symmetry=a' - MO Center= 5.9D-02, 7.8D-02, 1.7D-16, r^2= 2.1D+00 + MO Center= 5.9D-02, 7.8D-02, 2.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.615942 2 O s 2 -2.582369 1 H s - 34 -2.572378 3 H s 12 1.544847 2 O s - 17 1.183812 2 O px 8 0.756784 1 H py + 13 3.615940 2 O s 2 -2.582368 1 H s + 34 -2.572376 3 H s 12 1.544846 2 O s + 17 1.183811 2 O px 8 0.756784 1 H py 20 0.702821 2 O px 40 -0.631302 3 H py 30 0.541040 2 O d 0 14 -0.532904 2 O px Vector 26 Occ=0.000000D+00 E= 1.139496D+00 Symmetry=a" - MO Center= 1.8D-01, 1.2D-01, -7.2D-17, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.2D-01, -1.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.599052 2 O pz 16 -0.945103 2 O pz @@ -8010,163 +8014,163 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.143966 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.169031D+00 Symmetry=a' - MO Center= -2.8D-01, -4.5D-02, -1.5D-16, r^2= 2.0D+00 + MO Center= -2.8D-01, -4.5D-02, 2.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.740266 1 H s 34 -4.707092 3 H s - 18 -1.870826 2 O py 8 -1.702302 1 H py - 39 1.539016 3 H px 40 -0.962331 3 H py + 2 4.740265 1 H s 34 -4.707088 3 H s + 18 -1.870826 2 O py 8 -1.702301 1 H py + 39 1.539016 3 H px 40 -0.962330 3 H py 21 -0.946505 2 O py 7 -0.635228 1 H px - 28 0.627169 2 O d -2 17 0.617032 2 O px + 28 0.627169 2 O d -2 17 0.617031 2 O px Vector 28 Occ=0.000000D+00 E= 1.262506D+00 Symmetry=a' - MO Center= -2.5D-01, -2.1D-02, -8.6D-16, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.1D-02, -1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.590855 2 O s 17 1.500444 2 O px - 1 -0.868945 1 H s 33 -0.860160 3 H s + 13 1.590857 2 O s 17 1.500445 2 O px + 1 -0.868945 1 H s 33 -0.860159 3 H s 30 -0.765941 2 O d 0 14 -0.617643 2 O px - 11 0.523383 2 O s 18 0.490116 2 O py - 12 -0.433792 2 O s 34 -0.424582 3 H s + 11 0.523383 2 O s 18 0.490115 2 O py + 12 -0.433791 2 O s 34 -0.424588 3 H s Vector 29 Occ=0.000000D+00 E= 1.680681D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, -1.5D-17, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 2.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.132189 1 H s 34 -1.129024 3 H s - 21 -1.064315 2 O py 18 -0.949860 2 O py + 2 1.132187 1 H s 34 -1.129023 3 H s + 21 -1.064315 2 O py 18 -0.949859 2 O py 7 -0.826352 1 H px 4 0.747597 1 H px 37 -0.658797 3 H py 39 0.652783 3 H px 28 -0.543361 2 O d -2 3 0.528522 1 H s Vector 30 Occ=0.000000D+00 E= 1.682697D+00 Symmetry=a" - MO Center= 2.5D-01, 1.3D-01, 1.7D-17, r^2= 1.5D+00 + MO Center= 2.5D-01, 1.3D-01, 8.5D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.936460 3 H pz 6 0.926242 1 H pz - 29 -0.788775 2 O d -1 31 -0.270399 2 O d 1 + 38 -0.936460 3 H pz 6 0.926241 1 H pz + 29 -0.788775 2 O d -1 31 -0.270400 2 O d 1 41 0.115949 3 H pz 9 -0.113437 1 H pz 24 0.069101 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.796848D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, 3.2D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -5.7D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999821 1 H pz 38 0.987674 3 H pz - 19 -0.805406 2 O pz 31 0.701769 2 O d 1 - 29 -0.244351 2 O d -1 22 0.166946 2 O pz + 6 0.999822 1 H pz 38 0.987673 3 H pz + 19 -0.805405 2 O pz 31 0.701769 2 O d 1 + 29 -0.244352 2 O d -1 22 0.166946 2 O pz 41 -0.075974 3 H pz 9 -0.075091 1 H pz 26 -0.061636 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.010005D+00 Symmetry=a' - MO Center= 1.8D-01, 1.1D-01, -1.2D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.1D-01, -4.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.909180 2 O s 13 1.501754 2 O s - 34 -1.240877 3 H s 2 -1.210333 1 H s - 32 -1.118626 2 O d 2 4 1.039953 1 H px + 12 1.909179 2 O s 13 1.501753 2 O s + 34 -1.240878 3 H s 2 -1.210331 1 H s + 32 -1.118625 2 O d 2 4 1.039953 1 H px 37 0.918491 3 H py 28 -0.863110 2 O d -2 - 11 -0.786443 2 O s 36 0.603424 3 H px + 11 -0.786443 2 O s 36 0.603423 3 H px Vector 33 Occ=0.000000D+00 E= 2.060037D+00 Symmetry=a' - MO Center= 3.5D-01, 1.6D-01, 2.9D-17, r^2= 1.4D+00 + MO Center= 3.5D-01, 1.6D-01, -5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.139400 1 H s 34 -2.136616 3 H s - 18 -1.388021 2 O py 8 -1.215956 1 H py + 2 2.139399 1 H s 34 -2.136614 3 H s + 18 -1.388020 2 O py 8 -1.215955 1 H py 40 -0.897585 3 H py 39 0.851926 3 H px - 15 0.821212 2 O py 5 0.795366 1 H py - 37 0.638316 3 H py 36 -0.498036 3 H px + 15 0.821211 2 O py 5 0.795365 1 H py + 37 0.638315 3 H py 36 -0.498037 3 H px Vector 34 Occ=0.000000D+00 E= 2.197019D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, 3.8D-17, r^2= 1.3D+00 + MO Center= 3.8D-01, 2.0D-01, -6.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.520322 2 O s 11 1.423312 2 O s - 13 -0.933885 2 O s 36 0.785210 3 H px - 2 0.713973 1 H s 8 -0.654339 1 H py - 5 0.641670 1 H py 10 0.621479 2 O s - 34 0.567923 3 H s 39 -0.556574 3 H px + 12 -1.520322 2 O s 11 1.423311 2 O s + 13 -0.933885 2 O s 36 0.785209 3 H px + 2 0.713980 1 H s 8 -0.654343 1 H py + 5 0.641671 1 H py 10 0.621479 2 O s + 34 0.567915 3 H s 39 -0.556571 3 H px Vector 35 Occ=0.000000D+00 E= 2.329524D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 2.6D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.802323 1 H s 34 -4.795777 3 H s + 2 4.802322 1 H s 34 -4.795775 3 H s 18 -3.704192 2 O py 1 2.184361 1 H s - 33 -2.178238 3 H s 28 -1.627468 2 O d -2 - 8 -1.610018 1 H py 17 1.257389 2 O px - 32 1.249888 2 O d 2 21 -1.161527 2 O py + 33 -2.178238 3 H s 28 -1.627467 2 O d -2 + 8 -1.610018 1 H py 17 1.257390 2 O px + 32 1.249889 2 O d 2 21 -1.161527 2 O py - Vector 36 Occ=0.000000D+00 E= 2.607407D+00 Symmetry=a' - MO Center= 1.0D-01, 9.0D-02, 1.5D-17, r^2= 1.7D+00 + Vector 36 Occ=0.000000D+00 E= 2.607406D+00 Symmetry=a' + MO Center= 1.0D-01, 9.0D-02, 3.7D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.710847 2 O s 13 4.506110 2 O s 2 -3.238671 1 H s 34 -3.241979 3 H s 17 2.387170 2 O px 1 -1.666277 1 H s 33 -1.666869 3 H s 11 -1.500531 2 O s - 30 -1.044947 2 O d 0 5 0.903099 1 H py + 30 -1.044946 2 O d 0 5 0.903099 1 H py Vector 37 Occ=0.000000D+00 E= 3.176961D+00 Symmetry=a" - MO Center= -1.5D-01, 4.1D-03, 3.2D-17, r^2= 7.6D-01 + MO Center= -1.5D-01, 4.1D-03, 9.0D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.135332 2 O d 1 31 -0.664373 2 O d 1 - 24 -0.369933 2 O d -1 22 0.324464 2 O pz + 24 -0.369932 2 O d -1 22 0.324463 2 O pz 41 -0.317991 3 H pz 9 -0.311073 1 H pz 29 0.215833 2 O d -1 19 0.170872 2 O pz 38 0.105015 3 H pz 6 0.103451 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187686D+00 Symmetry=a' - MO Center= -1.4D-01, 8.5D-03, -6.8D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.5D-03, -4.1D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.910775 2 O d 2 23 0.696853 2 O d -2 + 27 0.910774 2 O d 2 23 0.696853 2 O d -2 12 0.597152 2 O s 32 -0.518254 2 O d 2 - 28 -0.398034 2 O d -2 25 -0.357728 2 O d 0 - 13 0.336698 2 O s 7 0.327926 1 H px + 28 -0.398034 2 O d -2 25 -0.357729 2 O d 0 + 13 0.336697 2 O s 7 0.327927 1 H px 39 0.290779 3 H px 34 -0.262835 3 H s Vector 39 Occ=0.000000D+00 E= 3.197796D+00 Symmetry=a" - MO Center= -1.1D-01, 2.1D-02, 1.1D-17, r^2= 7.6D-01 + MO Center= -1.1D-01, 2.1D-02, -3.9D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144668 2 O d -1 29 -0.688474 2 O d -1 - 26 0.373052 2 O d 1 9 0.343657 1 H pz - 41 -0.335613 3 H pz 31 -0.225172 2 O d 1 + 24 1.144669 2 O d -1 29 -0.688474 2 O d -1 + 26 0.373051 2 O d 1 9 0.343657 1 H pz + 41 -0.335612 3 H pz 31 -0.225171 2 O d 1 6 -0.123423 1 H pz 38 0.119247 3 H pz Vector 40 Occ=0.000000D+00 E= 3.482530D+00 Symmetry=a' - MO Center= -3.3D-02, 4.4D-02, 3.0D-17, r^2= 8.9D-01 + MO Center= -3.3D-02, 4.4D-02, 2.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.664075 2 O s 13 1.715312 2 O s - 17 1.475062 2 O px 2 -1.388391 1 H s - 34 -1.393740 3 H s 33 -1.273651 3 H s - 1 -1.266091 1 H s 25 -1.123260 2 O d 0 - 5 0.818083 1 H py 36 0.674038 3 H px + 12 3.664073 2 O s 13 1.715311 2 O s + 17 1.475062 2 O px 2 -1.388390 1 H s + 34 -1.393739 3 H s 33 -1.273650 3 H s + 1 -1.266090 1 H s 25 -1.123259 2 O d 0 + 5 0.818082 1 H py 36 0.674038 3 H px Vector 41 Occ=0.000000D+00 E= 3.756596D+00 Symmetry=a' - MO Center= -5.8D-02, 3.8D-02, -7.6D-20, r^2= 8.8D-01 + MO Center= -5.8D-02, 3.8D-02, -2.7D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.387574 1 H s 34 -2.353370 3 H s - 18 -2.189632 2 O py 1 1.447924 1 H s - 33 -1.416632 3 H s 23 -1.052502 2 O d -2 + 2 2.387575 1 H s 34 -2.353367 3 H s + 18 -2.189632 2 O py 1 1.447925 1 H s + 33 -1.416629 3 H s 23 -1.052502 2 O d -2 5 -0.816324 1 H py 8 -0.818835 1 H py - 27 0.808657 2 O d 2 36 0.777566 3 H px + 27 0.808658 2 O d 2 36 0.777565 3 H px center of mass -------------- - x = -0.14509260 y = 0.05700286 z = 0.00000000 + x = -0.14509271 y = 0.05700309 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.869599329909 0.487125699165 0.000000000000 - 0.487125699165 2.620042024593 0.000000000000 - 0.000000000000 0.000000000000 6.489641354502 + 3.869600507631 0.487126984029 0.000000000000 + 0.487126984029 2.620042688758 0.000000000000 + 0.000000000000 0.000000000000 6.489643196390 Multipole analysis of the density --------------------------------- @@ -8175,19 +8179,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.687690 0.580765 0.580765 -0.473841 - 1 0 1 0 0.232207 -0.333519 -0.333519 0.899244 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.687690 0.580766 0.580766 -0.473842 + 1 0 1 0 0.232207 -0.333520 -0.333520 0.899247 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -4.720622 -3.563004 -3.563004 2.405385 - 2 1 1 0 -0.339590 0.129700 0.129700 -0.598990 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -3.600112 -3.747961 -3.747961 3.895810 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -4.720623 -3.563004 -3.563004 2.405386 + 2 1 1 0 -0.339590 0.129701 0.129701 -0.598991 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.600111 -3.747962 -3.747962 3.895812 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -5.866499 -2.933249 -2.933249 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values General Information @@ -8201,7 +8205,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8225,8 +8229,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8243,7 +8247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -8274,25 +8278,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 H 0.384918 1.728968 0.000000 0.004522 0.001058 0.000000 + 1 H 0.384917 1.728969 0.000000 0.004522 0.001058 0.000000 2 O -0.269234 0.015175 0.000000 -0.010564 -0.001760 0.000000 - 3 H 1.295116 -0.951124 0.000000 0.006123 0.000729 0.000000 + 3 H 1.295117 -0.951124 0.000000 0.006123 0.000728 0.000000 4 X O 3.980542 -3.172106 0.000000 0.000000 0.000000 0.000000 - 5 X H 3.903370 -4.278669 -1.448375 0.000000 0.000000 0.000000 - 6 X H 3.903370 -4.278669 1.448375 0.000000 0.000000 0.000000 + 5 X H 3.903371 -4.278669 -1.448375 0.000000 0.000000 0.000000 + 6 X H 3.903371 -4.278669 1.448375 0.000000 0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 9.4 +@ 1 -76.43289793 -1.3D-02 0.00480 0.00190 0.07665 0.18419 5.6 @@ -8306,7 +8310,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch r2 2 1 0.97072 0.00258 2 Stretch r3 3 2 0.97301 0.00480 - 3 Bend a3 3 2 1 100.81183 -0.00371 + 3 Bend a3 3 2 1 100.81184 -0.00371 4 Stretch r4 4 3 1.84411 -0.00002 5 Bend a4 4 3 2 172.11114 -0.00001 6 Torsion d4 4 3 2 1 180.00000 0.00000 @@ -8358,7 +8362,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -8382,8 +8386,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -8400,7 +8404,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -8415,16 +8419,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004495465 - DFT-D3 Model - s8 scale factor : -0.000004495464 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -8443,12 +8444,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 9.4 - Time prior to 1st pass: 9.4 + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -8457,49 +8459,50 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000095800 + Grid integrated density: 10.000000095799 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4328842328 -8.55D+01 1.11D-03 1.51D-03 9.5 - Grid integrated density: 10.000000095427 + d= 0,ls=0.0,diis 1 -76.4328842343 -8.55D+01 1.11D-03 1.51D-03 5.7 + Grid integrated density: 10.000000095426 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4330921395 -2.08D-04 1.55D-04 6.62D-05 9.6 - Grid integrated density: 10.000000096740 + d= 0,ls=0.0,diis 2 -76.4330921393 -2.08D-04 1.55D-04 6.62D-05 5.7 + Grid integrated density: 10.000000096739 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4330931547 -1.02D-06 1.00D-04 5.95D-05 9.7 - Grid integrated density: 10.000000095987 + d= 0,ls=0.0,diis 3 -76.4330931544 -1.02D-06 1.00D-04 5.95D-05 5.8 + Grid integrated density: 10.000000095986 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4330976732 -4.52D-06 3.44D-05 1.19D-05 9.7 - Grid integrated density: 10.000000096132 + d= 0,ls=0.0,diis 4 -76.4330976731 -4.52D-06 3.44D-05 1.19D-05 5.8 + Grid integrated density: 10.000000096130 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4330988042 -1.13D-06 2.51D-06 1.87D-08 9.8 - Grid integrated density: 10.000000096125 + d= 0,ls=0.0,diis 5 -76.4330988040 -1.13D-06 2.51D-06 1.87D-08 5.9 + Grid integrated density: 10.000000096124 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4330988063 -2.16D-09 4.67D-07 1.11D-09 9.9 + d= 0,ls=0.0,diis 6 -76.4330988062 -2.16D-09 4.67D-07 1.11D-09 5.9 - Total DFT energy = -76.433098806339 - One electron energy = -122.740500929837 - Coulomb energy = 46.511167581899 - Exchange-Corr. energy = -9.301360646321 - Nuclear repulsion energy = 9.097599683385 + Total DFT energy = -76.433098806203 + One electron energy = -122.740500324768 + Coulomb energy = 46.511167283053 + Exchange-Corr. energy = -9.301360611194 + Nuclear repulsion energy = 9.097599342172 - Dispersion correction = -0.000004495464 + Dispersion correction = -0.000004495465 - Numeric. integr. density = 10.000000096125 + Numeric. integr. density = 10.000000096124 - Total iterative time = 0.5s + Total iterative time = 0.3s @@ -8516,13 +8519,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878457D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, -1.3D-28, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, 1.6D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004553 2 O s Vector 2 Occ=2.000000D+00 E=-9.417820D-01 Symmetry=a' - MO Center= 6.3D-02, 7.9D-02, -5.2D-16, r^2= 4.9D-01 + MO Center= 6.3D-02, 7.9D-02, -1.2D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449467 2 O s 12 0.358939 2 O s @@ -8532,7 +8535,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036744 3 H s 2 -0.036417 1 H s Vector 3 Occ=2.000000D+00 E=-4.845011D-01 Symmetry=a' - MO Center= 7.6D-02, 8.2D-02, -4.5D-18, r^2= 7.8D-01 + MO Center= 7.6D-02, 8.2D-02, -9.9D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484812 2 O py 1 0.367390 1 H s @@ -8542,7 +8545,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039727 3 H px 28 -0.034633 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.492156D-01 Symmetry=a' - MO Center= -1.8D-01, -8.9D-03, -1.0D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.9D-03, 4.9D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515348 2 O px 12 -0.341345 2 O s @@ -8552,7 +8555,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.094700 2 O py 2 0.074415 1 H s Vector 5 Occ=2.000000D+00 E=-2.663351D-01 Symmetry=a" - MO Center= -8.6D-02, 2.6D-02, -7.5D-16, r^2= 7.3D-01 + MO Center= -8.6D-02, 2.6D-02, -2.4D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631728 2 O pz 19 0.415098 2 O pz @@ -8561,7 +8564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027574 3 H pz Vector 6 Occ=0.000000D+00 E=-3.697937D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, -3.7D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 2.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.475397 3 H s 3 0.472420 1 H s @@ -8571,7 +8574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.139077 2 O px 33 0.070859 3 H s Vector 7 Occ=0.000000D+00 E= 1.803645D-02 Symmetry=a' - MO Center= 6.7D-01, 3.0D-01, 1.3D-15, r^2= 1.1D+01 + MO Center= 6.7D-01, 3.0D-01, -6.8D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209913 1 H s 35 -2.207050 3 H s @@ -8580,18 +8583,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.175480 2 O py 20 0.133063 2 O px 14 0.066930 2 O px 17 0.062652 2 O px - Vector 8 Occ=0.000000D+00 E= 8.986690D-02 Symmetry=a' - MO Center= -3.7D-01, -8.4D-02, 4.9D-15, r^2= 9.5D+00 + Vector 8 Occ=0.000000D+00 E= 8.986689D-02 Symmetry=a' + MO Center= -3.7D-01, -8.4D-02, 2.9D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.034951 2 O s 20 1.277411 2 O px 2 -0.997104 1 H s 34 -0.991619 3 H s 35 -0.806578 3 H s 3 -0.796611 1 H s 21 0.455934 2 O py 8 0.319864 1 H py - 39 0.285133 3 H px 14 -0.246189 2 O px + 39 0.285133 3 H px 14 -0.246190 2 O px Vector 9 Occ=0.000000D+00 E= 1.061068D-01 Symmetry=a" - MO Center= -2.6D-01, -3.5D-02, 7.9D-16, r^2= 5.9D+00 + MO Center= -2.6D-01, -3.5D-02, -1.7D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.266767 2 O pz 19 -0.282255 2 O pz @@ -8599,37 +8602,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.136784 3 H pz 31 -0.030770 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.173379D-01 Symmetry=a' - MO Center= 3.3D-01, 1.5D-01, -1.8D-16, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.5D-01, 7.8D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.150193 2 O s 20 -0.851546 2 O px - 35 -0.620193 3 H s 3 -0.574976 1 H s + 13 1.150192 2 O s 20 -0.851546 2 O px + 35 -0.620194 3 H s 3 -0.574975 1 H s 8 0.340401 1 H py 34 0.340263 3 H s 2 0.336583 1 H s 39 0.325647 3 H px - 21 -0.310262 2 O py 12 -0.270585 2 O s + 21 -0.310263 2 O py 12 -0.270585 2 O s Vector 11 Occ=0.000000D+00 E= 1.312833D-01 Symmetry=a' - MO Center= 6.7D-01, 3.2D-01, -4.9D-16, r^2= 8.1D+00 + MO Center= 6.7D-01, 3.2D-01, -2.2D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.266557 1 H s 35 -2.247438 3 H s + 3 2.266557 1 H s 35 -2.247437 3 H s 21 -0.769166 2 O py 39 0.599526 3 H px - 8 -0.576444 1 H py 15 0.332031 2 O py + 8 -0.576445 1 H py 15 0.332031 2 O py 7 -0.316657 1 H px 20 0.278949 2 O px 40 -0.240724 3 H py 2 0.189412 1 H s Vector 12 Occ=0.000000D+00 E= 1.646812D-01 Symmetry=a' - MO Center= -4.7D-01, -1.2D-01, -1.7D-18, r^2= 8.1D+00 + MO Center= -4.7D-01, -1.2D-01, 1.5D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.618027 2 O py 3 -2.207501 1 H s 35 2.210316 3 H s 2 -2.194165 1 H s 34 2.200881 3 H s 20 -0.936995 2 O px 18 0.244793 2 O py 8 0.236655 1 H py - 40 0.176626 3 H py 1 -0.170313 1 H s + 40 0.176627 3 H py 1 -0.170313 1 H s Vector 13 Occ=0.000000D+00 E= 2.064040D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -2.0D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, 2.8D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.705682 2 O s 2 -2.249168 1 H s @@ -8639,14 +8642,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.387412 3 H px 17 0.211633 2 O px Vector 14 Occ=0.000000D+00 E= 2.582400D-01 Symmetry=a" - MO Center= 4.7D-01, 2.2D-01, -8.7D-16, r^2= 3.8D+00 + MO Center= 4.7D-01, 2.2D-01, -7.0D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091414 1 H pz 41 -1.096599 3 H pz 29 -0.066987 2 O d -1 24 0.033654 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.682497D-01 Symmetry=a' - MO Center= -1.2D-02, 5.2D-02, 2.6D-15, r^2= 5.3D+00 + MO Center= -1.2D-02, 5.2D-02, 7.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.655803 2 O s 2 -2.333176 1 H s @@ -8655,66 +8658,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.624837 2 O px 40 -0.583540 3 H py 39 -0.434730 3 H px 3 -0.391411 1 H s - Vector 16 Occ=0.000000D+00 E= 2.973509D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, -2.4D-15, r^2= 4.4D+00 + Vector 16 Occ=0.000000D+00 E= 2.973508D-01 Symmetry=a" + MO Center= 2.7D-01, 1.6D-01, -1.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.277658 2 O pz 9 1.161956 1 H pz - 41 1.154858 3 H pz 19 -0.554960 2 O pz + 41 1.154857 3 H pz 19 -0.554960 2 O pz 16 -0.164840 2 O pz Vector 17 Occ=0.000000D+00 E= 4.217464D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 7.9D-18, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 5.5D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.208472 3 H py 21 2.163567 2 O py 7 1.806262 1 H px 8 -1.379895 1 H py 3 -1.071725 1 H s 35 1.071511 3 H s - 20 -0.772766 2 O px 2 0.559867 1 H s - 34 -0.561361 3 H s 39 -0.523639 3 H px + 20 -0.772766 2 O px 2 0.559866 1 H s + 34 -0.561360 3 H s 39 -0.523639 3 H px Vector 18 Occ=0.000000D+00 E= 4.750986D-01 Symmetry=a' - MO Center= 6.3D-01, 2.4D-01, 1.6D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.4D-01, 2.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.034319 2 O s 34 -2.751819 3 H s - 2 -2.600825 1 H s 12 2.375264 2 O s - 8 1.541288 1 H py 39 1.537611 3 H px - 40 -0.848613 3 H py 7 0.644516 1 H px - 35 -0.616086 3 H s 3 -0.579156 1 H s + 13 5.034319 2 O s 34 -2.751822 3 H s + 2 -2.600821 1 H s 12 2.375263 2 O s + 8 1.541285 1 H py 39 1.537612 3 H px + 40 -0.848615 3 H py 7 0.644516 1 H px + 35 -0.616087 3 H s 3 -0.579155 1 H s Vector 19 Occ=0.000000D+00 E= 4.952650D-01 Symmetry=a' - MO Center= 4.9D-01, 2.7D-01, 3.0D-17, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.7D-01, 1.9D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.254603 1 H s 34 -6.153107 3 H s - 8 -3.278763 1 H py 39 2.288619 3 H px - 40 -2.300037 3 H py 21 -1.451507 2 O py + 2 6.254604 1 H s 34 -6.153103 3 H s + 8 -3.278764 1 H py 39 2.288617 3 H px + 40 -2.300036 3 H py 21 -1.451507 2 O py 3 1.349823 1 H s 35 -1.330336 3 H s - 18 -1.160753 2 O py 20 0.508286 2 O px + 18 -1.160753 2 O py 20 0.508285 2 O px Vector 20 Occ=0.000000D+00 E= 5.866942D-01 Symmetry=a' - MO Center= 1.3D-02, 6.0D-02, 2.6D-18, r^2= 4.0D+00 + MO Center= 1.3D-02, 6.0D-02, 1.4D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.213593 1 H s 34 -6.233938 3 H s + 2 6.213593 1 H s 34 -6.233939 3 H s 21 -2.148830 2 O py 8 -1.847778 1 H py - 40 -1.440729 3 H py 39 1.173040 3 H px + 40 -1.440730 3 H py 39 1.173040 3 H px 18 -0.929370 2 O py 3 0.799210 1 H s 35 -0.801611 3 H s 20 0.770356 2 O px Vector 21 Occ=0.000000D+00 E= 7.049222D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -4.2D-15, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, -4.3D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.973580 2 O s 2 -3.978531 1 H s 34 -3.982628 3 H s 20 1.414670 2 O px - 12 1.300134 2 O s 30 -0.613064 2 O d 0 + 12 1.300135 2 O s 30 -0.613064 2 O d 0 1 0.563321 1 H s 33 0.562472 3 H s 39 0.542467 3 H px 21 0.505122 2 O py Vector 22 Occ=0.000000D+00 E= 8.696457D-01 Symmetry=a" - MO Center= -4.1D-01, -8.9D-02, -6.7D-15, r^2= 2.0D+00 + MO Center= -4.1D-01, -8.9D-02, -6.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.017316 2 O d 1 22 -0.798223 2 O pz @@ -8723,10 +8726,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.076587 2 O pz Vector 23 Occ=0.000000D+00 E= 8.813715D-01 Symmetry=a' - MO Center= -3.9D-01, -8.3D-02, 9.4D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.3D-02, 9.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110555 2 O s 2 -0.760992 1 H s + 13 1.110554 2 O s 2 -0.760992 1 H s 34 -0.763331 3 H s 32 -0.745215 2 O d 2 7 0.691968 1 H px 39 0.663640 3 H px 12 0.616009 2 O s 28 -0.608949 2 O d -2 @@ -8741,7 +8744,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052453 3 H pz 6 0.052123 1 H pz Vector 25 Occ=0.000000D+00 E= 1.012489D+00 Symmetry=a' - MO Center= 1.1D-01, 9.7D-02, -5.3D-15, r^2= 2.1D+00 + MO Center= 1.1D-01, 9.7D-02, -5.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.571434 2 O s 2 -2.555514 1 H s @@ -8751,36 +8754,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.530868 2 O d 2 14 -0.526784 2 O px Vector 26 Occ=0.000000D+00 E= 1.143627D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614025 2 O pz 16 -0.945482 2 O pz + 19 1.614024 2 O pz 16 -0.945482 2 O pz 9 -0.632569 1 H pz 41 -0.629707 3 H pz 31 -0.418607 2 O d 1 22 0.166758 2 O pz 29 0.151172 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.174200D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, -3.9D-17, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, -3.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.757944 1 H s 34 -4.735550 3 H s - 18 -1.896841 2 O py 8 -1.695018 1 H py - 39 1.567263 3 H px 21 -1.036025 2 O py - 40 -0.905922 3 H py 17 0.665019 2 O px + 2 4.757944 1 H s 34 -4.735548 3 H s + 18 -1.896841 2 O py 8 -1.695017 1 H py + 39 1.567262 3 H px 21 -1.036025 2 O py + 40 -0.905921 3 H py 17 0.665019 2 O px 7 -0.637973 1 H px 28 0.612056 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261515D+00 Symmetry=a' - MO Center= -2.5D-01, -2.7D-02, 4.5D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.7D-02, 4.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.593462 2 O s 17 1.497607 2 O px 1 -0.868849 1 H s 33 -0.862907 3 H s 30 -0.768671 2 O d 0 14 -0.617845 2 O px - 18 0.520955 2 O py 11 0.517510 2 O s - 12 -0.427082 2 O s 34 -0.413558 3 H s + 18 0.520954 2 O py 11 0.517510 2 O s + 12 -0.427082 2 O s 34 -0.413560 3 H s Vector 29 Occ=0.000000D+00 E= 1.679504D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 1.1D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 6.5D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.030113 2 O py 2 -0.917741 1 H s @@ -8790,56 +8793,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.552592 3 H px 28 0.513392 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.690594D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, -1.3D-17, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, 5.0D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.942497 3 H pz 6 0.934704 1 H pz + 38 -0.942498 3 H pz 6 0.934704 1 H pz 29 -0.812043 2 O d -1 31 -0.292207 2 O d 1 - 41 0.102168 3 H pz 9 -0.100287 1 H pz + 41 0.102168 3 H pz 9 -0.100286 1 H pz 24 0.069152 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.792075D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, -2.1D-19, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -9.1D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994619 1 H pz 38 0.985494 3 H pz + 6 0.994620 1 H pz 38 0.985493 3 H pz 19 -0.793619 2 O pz 31 0.673695 2 O d 1 - 29 -0.245439 2 O d -1 22 0.176441 2 O pz + 29 -0.245440 2 O d -1 22 0.176441 2 O pz 41 -0.085616 3 H pz 9 -0.085057 1 H pz 26 -0.060413 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.040566D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 1.0D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 7.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.806244 2 O s 13 1.401804 2 O s - 34 -1.148460 3 H s 32 -1.120979 2 O d 2 - 2 -1.114146 1 H s 4 1.083811 1 H px - 37 0.929072 3 H py 28 -0.923873 2 O d -2 + 34 -1.148461 3 H s 32 -1.120978 2 O d 2 + 2 -1.114145 1 H s 4 1.083811 1 H px + 37 0.929073 3 H py 28 -0.923873 2 O d -2 11 -0.716173 2 O s 36 0.638126 3 H px Vector 33 Occ=0.000000D+00 E= 2.062839D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, -2.1D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, -9.3D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.261496 1 H s 34 -2.256925 3 H s - 18 -1.524853 2 O py 8 -1.250012 1 H py + 18 -1.524852 2 O py 8 -1.250012 1 H py 39 0.894797 3 H px 40 -0.894629 3 H py - 15 0.841046 2 O py 5 0.770830 1 H py + 15 0.841046 2 O py 5 0.770829 1 H py 37 0.599002 3 H py 17 0.551710 2 O px Vector 34 Occ=0.000000D+00 E= 2.201570D+00 Symmetry=a' - MO Center= 3.8D-01, 2.0D-01, -8.5D-17, r^2= 1.4D+00 + MO Center= 3.8D-01, 2.0D-01, -1.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.702917 2 O s 11 -1.491767 2 O s - 13 1.109712 2 O s 2 -0.826529 1 H s - 36 -0.751544 3 H px 34 -0.725902 3 H s - 8 0.692702 1 H py 5 -0.655404 1 H py - 10 -0.655445 2 O s 39 0.604401 3 H px + 13 1.109711 2 O s 2 -0.826531 1 H s + 36 -0.751544 3 H px 34 -0.725899 3 H s + 8 0.692703 1 H py 5 -0.655405 1 H py + 10 -0.655445 2 O s 39 0.604400 3 H px Vector 35 Occ=0.000000D+00 E= 2.333380D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 1.4D-16, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, 6.7D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.692486 1 H s 34 -4.689714 3 H s @@ -8849,7 +8852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.288788 2 O d 2 21 -1.169462 2 O py Vector 36 Occ=0.000000D+00 E= 2.589446D+00 Symmetry=a' - MO Center= 1.1D-01, 9.5D-02, -1.4D-16, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.5D-02, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.733370 2 O s 13 4.542245 2 O s @@ -8859,17 +8862,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.017550 2 O d 0 5 0.908406 1 H py Vector 37 Occ=0.000000D+00 E= 3.175808D+00 Symmetry=a" - MO Center= -1.4D-01, 5.8D-03, 1.2D-18, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.8D-03, 2.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.126831 2 O d 1 31 -0.656668 2 O d 1 + 26 1.126832 2 O d 1 31 -0.656668 2 O d 1 24 -0.393344 2 O d -1 22 0.325702 2 O pz 41 -0.317694 3 H pz 9 -0.313636 1 H pz 29 0.228790 2 O d -1 19 0.172008 2 O pz 38 0.105848 3 H pz 6 0.104960 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187384D+00 Symmetry=a' - MO Center= -1.4D-01, 8.2D-03, -3.9D-18, r^2= 7.8D-01 + MO Center= -1.4D-01, 8.2D-03, 7.8D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.862466 2 O d 2 23 0.705101 2 O d -2 @@ -8879,7 +8882,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.284514 2 O s 34 -0.234488 3 H s Vector 39 Occ=0.000000D+00 E= 3.199393D+00 Symmetry=a" - MO Center= -9.4D-02, 2.3D-02, -2.7D-17, r^2= 7.6D-01 + MO Center= -9.4D-02, 2.3D-02, 2.8D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.137450 2 O d -1 29 -0.682638 2 O d -1 @@ -8888,35 +8891,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.126100 1 H pz 38 0.123459 3 H pz Vector 40 Occ=0.000000D+00 E= 3.496485D+00 Symmetry=a' - MO Center= -1.6D-02, 4.9D-02, 3.5D-17, r^2= 8.9D-01 + MO Center= -1.6D-02, 4.9D-02, -1.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.624491 2 O s 13 1.699316 2 O s 17 1.417243 2 O px 2 -1.379455 1 H s - 34 -1.384867 3 H s 1 -1.261006 1 H s + 34 -1.384867 3 H s 1 -1.261005 1 H s 33 -1.266883 3 H s 25 -1.099125 2 O d 0 5 0.830018 1 H py 36 0.688487 3 H px Vector 41 Occ=0.000000D+00 E= 3.761335D+00 Symmetry=a' - MO Center= -4.9D-02, 4.0D-02, -2.0D-20, r^2= 8.8D-01 + MO Center= -4.9D-02, 4.0D-02, 7.1D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.443333 1 H s 34 -2.419990 3 H s + 2 2.443333 1 H s 34 -2.419989 3 H s 18 -2.256538 2 O py 1 1.480525 1 H s - 33 -1.459120 3 H s 23 -1.024630 2 O d -2 + 33 -1.459119 3 H s 23 -1.024630 2 O d -2 8 -0.837174 1 H py 27 0.840728 2 O d 2 - 5 -0.832401 1 H py 17 0.794077 2 O px + 5 -0.832401 1 H py 17 0.794076 2 O px center of mass -------------- - x = -0.12506878 y = 0.06179422 z = 0.00000000 + x = -0.12506884 y = 0.06179428 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.928296615494 0.581035366093 0.000000000000 - 0.581035366093 2.522054209783 0.000000000000 - 0.000000000000 0.000000000000 6.450350825277 + 3.928296763111 0.581035580500 0.000000000000 + 0.581035580500 2.522054546797 0.000000000000 + 0.000000000000 0.000000000000 6.450351309908 Multipole analysis of the density --------------------------------- @@ -8925,8 +8928,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.671509 0.489384 0.489384 -0.307259 - 1 0 1 0 0.239083 -0.357157 -0.357157 0.953396 + 1 1 0 0 0.671509 0.489384 0.489384 -0.307260 + 1 0 1 0 0.239083 -0.357157 -0.357157 0.953397 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -4.721249 -3.515536 -3.515536 2.309823 @@ -8937,7 +8940,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862978 -2.931489 -2.931489 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values Line search: step= 1.00 grad=-3.4D-04 hess= 1.4D-04 energy= -76.433099 mode=downhill @@ -8959,12 +8962,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17759927 0.92763925 0.00000000 - 2 O 8.0000 -0.12697458 0.01061896 0.00000000 - 3 H 1.0000 0.69374077 -0.50199453 0.00000000 - 4 X O 0.0000 2.10904393 -1.68426857 0.00000000 - 5 X H 0.0000 2.06535782 -2.26965116 -0.76643566 - 6 X H 0.0000 2.06535782 -2.26965116 0.76643566 + 1 H 1.0000 0.17759919 0.92763928 0.00000000 + 2 O 8.0000 -0.12697456 0.01061899 0.00000000 + 3 H 1.0000 0.69374080 -0.50199453 0.00000000 + 4 X O 0.0000 2.10904394 -1.68426859 0.00000000 + 5 X H 0.0000 2.06535782 -2.26965118 -0.76643566 + 6 X H 0.0000 2.06535782 -2.26965118 0.76643566 Atomic Mass ----------- @@ -8973,13 +8976,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1042655533 + Effective nuclear repulsion energy (a.u.) 9.1042655315 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2729833864 0.9648873156 0.0000000000 + -0.2729831467 0.9648877570 0.0000000000 Symmetry information -------------------- @@ -9030,7 +9033,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9054,8 +9057,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9072,7 +9075,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9087,16 +9090,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004569724 - DFT-D3 Model - s8 scale factor : -0.000004569722 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -9115,12 +9115,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 9.9 - Time prior to 1st pass: 9.9 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57349 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -9129,46 +9130,47 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305840 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000087112 + Grid integrated density: 10.000000087141 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4330956172 -8.55D+01 2.26D-04 6.32D-05 10.1 - Grid integrated density: 10.000000087041 + d= 0,ls=0.0,diis 1 -76.4330956169 -8.55D+01 2.26D-04 6.32D-05 6.0 + Grid integrated density: 10.000000087070 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 10.1 - Grid integrated density: 10.000000087310 + d= 0,ls=0.0,diis 2 -76.4331043160 -8.70D-06 3.12D-05 2.69D-06 6.0 + Grid integrated density: 10.000000087339 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 10.2 - Grid integrated density: 10.000000087152 + d= 0,ls=0.0,diis 3 -76.4331043643 -4.84D-08 2.00D-05 2.35D-06 6.1 + Grid integrated density: 10.000000087182 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 10.3 - Grid integrated density: 10.000000087184 + d= 0,ls=0.0,diis 4 -76.4331045422 -1.78D-07 6.94D-06 4.83D-07 6.1 + Grid integrated density: 10.000000087214 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4331045881 -4.60D-08 5.14D-07 7.92D-10 10.3 + d= 0,ls=0.0,diis 5 -76.4331045882 -4.60D-08 5.14D-07 7.92D-10 6.2 - Total DFT energy = -76.433104588150 - One electron energy = -122.753286291980 - Coulomb energy = 46.517984633975 - Exchange-Corr. energy = -9.302063913677 - Nuclear repulsion energy = 9.104265553254 + Total DFT energy = -76.433104588185 + One electron energy = -122.753286266211 + Coulomb energy = 46.517984627895 + Exchange-Corr. energy = -9.302063911632 + Nuclear repulsion energy = 9.104265531486 - Dispersion correction = -0.000004569722 + Dispersion correction = -0.000004569724 - Numeric. integr. density = 10.000000087184 + Numeric. integr. density = 10.000000087214 - Total iterative time = 0.4s + Total iterative time = 0.2s @@ -9185,13 +9187,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878427D+01 Symmetry=a' - MO Center= -1.3D-01, 1.1D-02, -1.9D-29, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.1D-02, 5.8D-30, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.418036D-01 Symmetry=a' - MO Center= 6.5D-02, 8.0D-02, 1.8D-16, r^2= 4.9D-01 + MO Center= 6.5D-02, 8.0D-02, 2.9D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449501 2 O s 12 0.358613 2 O s @@ -9201,7 +9203,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.036616 3 H s 2 -0.036319 1 H s Vector 3 Occ=2.000000D+00 E=-4.856540D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, -7.7D-18, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 1.4D-33, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484038 2 O py 1 0.368094 1 H s @@ -9211,7 +9213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039707 3 H px 28 -0.034641 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.483692D-01 Symmetry=a' - MO Center= -1.8D-01, -8.8D-03, -2.2D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -8.8D-03, -5.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515407 2 O px 12 -0.340450 2 O s @@ -9221,7 +9223,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095977 2 O py 2 0.074264 1 H s Vector 5 Occ=2.000000D+00 E=-2.663221D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, -6.8D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, 4.3D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415078 2 O pz @@ -9230,7 +9232,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027557 3 H pz Vector 6 Occ=0.000000D+00 E=-3.683366D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 3.1D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 5.7D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.476134 3 H s 3 0.473472 1 H s @@ -9240,7 +9242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138260 2 O px 33 0.070921 3 H s Vector 7 Occ=0.000000D+00 E= 1.805077D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, 8.1D-16, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, -2.5D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.206540 1 H s 35 -2.203978 3 H s @@ -9250,17 +9252,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067315 2 O px 17 0.063055 2 O px Vector 8 Occ=0.000000D+00 E= 8.997374D-02 Symmetry=a' - MO Center= -3.7D-01, -8.6D-02, -3.1D-18, r^2= 9.5D+00 + MO Center= -3.7D-01, -8.6D-02, -6.7D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037669 2 O s 20 1.278288 2 O px 2 -0.999600 1 H s 34 -0.994742 3 H s - 35 -0.804586 3 H s 3 -0.795759 1 H s + 35 -0.804586 3 H s 3 -0.795758 1 H s 21 0.460940 2 O py 8 0.320776 1 H py 39 0.282795 3 H px 14 -0.245523 2 O px Vector 9 Occ=0.000000D+00 E= 1.060619D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, 2.1D-14, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, 2.6D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268377 2 O pz 19 -0.281465 2 O pz @@ -9268,37 +9270,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138288 3 H pz 31 -0.030793 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172381D-01 Symmetry=a' - MO Center= 3.3D-01, 1.6D-01, -8.1D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.6D-01, -1.4D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.153627 2 O s 20 -0.847462 2 O px - 35 -0.618919 3 H s 3 -0.579470 1 H s - 8 0.343056 1 H py 34 0.338203 3 H s + 13 1.153626 2 O s 20 -0.847462 2 O px + 35 -0.618920 3 H s 3 -0.579469 1 H s + 8 0.343055 1 H py 34 0.338203 3 H s 2 0.335110 1 H s 39 0.325796 3 H px 21 -0.311240 2 O py 12 -0.269491 2 O s Vector 11 Occ=0.000000D+00 E= 1.316324D-01 Symmetry=a' - MO Center= 6.8D-01, 3.2D-01, -5.4D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.2D-01, 5.0D-17, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283989 1 H s 35 -2.267216 3 H s - 21 -0.798451 2 O py 39 0.603725 3 H px + 21 -0.798452 2 O py 39 0.603725 3 H px 8 -0.580234 1 H py 15 0.331615 2 O py 7 -0.315210 1 H px 20 0.291630 2 O px - 40 -0.241198 3 H py 2 0.213322 1 H s + 40 -0.241197 3 H py 2 0.213322 1 H s Vector 12 Occ=0.000000D+00 E= 1.648620D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, -4.2D-17, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, 8.2D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.612656 2 O py 2 -2.192492 1 H s + 21 2.612656 2 O py 2 -2.192491 1 H s 34 2.198778 3 H s 3 -2.183697 1 H s - 35 2.186325 3 H s 20 -0.944467 2 O px + 35 2.186325 3 H s 20 -0.944468 2 O px 18 0.247029 2 O py 8 0.227788 1 H py 40 0.172923 3 H py 1 -0.171692 1 H s Vector 13 Occ=0.000000D+00 E= 2.058594D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, -6.6D-15, r^2= 5.0D+00 + MO Center= 1.4D-01, 1.1D-01, -3.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.727010 2 O s 2 -2.254962 1 H s @@ -9308,7 +9310,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.386328 3 H px 17 0.212358 2 O px Vector 14 Occ=0.000000D+00 E= 2.580286D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, -1.6D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -5.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.089996 1 H pz 41 -1.094531 3 H pz @@ -9325,7 +9327,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440726 3 H px 3 -0.388505 1 H s Vector 16 Occ=0.000000D+00 E= 2.981390D-01 Symmetry=a" - MO Center= 2.7D-01, 1.6D-01, 6.6D-16, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.6D-01, 8.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.280865 2 O pz 9 1.164890 1 H pz @@ -9333,76 +9335,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.165447 2 O pz Vector 17 Occ=0.000000D+00 E= 4.213944D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, -7.9D-17, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, -2.4D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.199558 3 H py 21 2.173086 2 O py 7 1.804426 1 H px 8 -1.365008 1 H py 3 -1.074993 1 H s 35 1.074787 3 H s 20 -0.784118 2 O px 2 0.526179 1 H s - 34 -0.527567 3 H s 39 -0.517335 3 H px + 34 -0.527566 3 H s 39 -0.517335 3 H px Vector 18 Occ=0.000000D+00 E= 4.755002D-01 Symmetry=a' - MO Center= 6.3D-01, 2.5D-01, -1.8D-16, r^2= 5.0D+00 + MO Center= 6.3D-01, 2.5D-01, -2.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.041626 2 O s 34 -2.749780 3 H s - 2 -2.613196 1 H s 12 2.378425 2 O s - 8 1.550217 1 H py 39 1.534097 3 H px - 40 -0.846262 3 H py 7 0.633722 1 H px - 35 -0.614498 3 H s 3 -0.581072 1 H s + 13 5.041626 2 O s 34 -2.749781 3 H s + 2 -2.613194 1 H s 12 2.378425 2 O s + 8 1.550215 1 H py 39 1.534098 3 H px + 40 -0.846263 3 H py 7 0.633721 1 H px + 35 -0.614499 3 H s 3 -0.581072 1 H s Vector 19 Occ=0.000000D+00 E= 4.955179D-01 Symmetry=a' - MO Center= 4.8D-01, 2.6D-01, -2.0D-18, r^2= 4.9D+00 + MO Center= 4.8D-01, 2.6D-01, -5.0D-18, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.262074 1 H s 34 -6.170514 3 H s - 8 -3.276803 1 H py 39 2.296571 3 H px - 40 -2.294528 3 H py 21 -1.468804 2 O py - 3 1.353519 1 H s 35 -1.335958 3 H s - 18 -1.166123 2 O py 20 0.520884 2 O px + 2 6.262075 1 H s 34 -6.170512 3 H s + 8 -3.276803 1 H py 39 2.296570 3 H px + 40 -2.294527 3 H py 21 -1.468804 2 O py + 3 1.353519 1 H s 35 -1.335957 3 H s + 18 -1.166123 2 O py 20 0.520883 2 O px Vector 20 Occ=0.000000D+00 E= 5.876344D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, 1.6D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, -1.8D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.147684 1 H s 34 -6.166371 3 H s + 2 6.147683 1 H s 34 -6.166370 3 H s 21 -2.142826 2 O py 8 -1.815161 1 H py - 40 -1.413853 3 H py 39 1.152973 3 H px + 40 -1.413852 3 H py 39 1.152973 3 H px 18 -0.921529 2 O py 3 0.793884 1 H s 35 -0.796076 3 H s 20 0.775810 2 O px Vector 21 Occ=0.000000D+00 E= 7.037244D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -1.4D-16, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 1.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.980217 2 O s 2 -3.982845 1 H s - 34 -3.986313 3 H s 20 1.401789 2 O px - 12 1.304627 2 O s 30 -0.608272 2 O d 0 + 34 -3.986313 3 H s 20 1.401788 2 O px + 12 1.304628 2 O s 30 -0.608272 2 O d 0 1 0.563634 1 H s 33 0.562843 3 H s 39 0.545850 3 H px 21 0.505711 2 O py Vector 22 Occ=0.000000D+00 E= 8.691256D-01 Symmetry=a" - MO Center= -4.0D-01, -8.9D-02, -1.4D-15, r^2= 2.0D+00 + MO Center= -4.0D-01, -8.9D-02, -4.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015688 2 O d 1 22 -0.797957 2 O pz - 9 0.588386 1 H pz 41 0.588327 3 H pz + 9 0.588385 1 H pz 41 0.588327 3 H pz 29 -0.365667 2 O d -1 16 -0.253243 2 O pz 19 0.075863 2 O pz Vector 23 Occ=0.000000D+00 E= 8.806953D-01 Symmetry=a' - MO Center= -4.0D-01, -8.6D-02, 2.1D-15, r^2= 2.1D+00 + MO Center= -4.0D-01, -8.6D-02, 3.1D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.106614 2 O s 2 -0.761201 1 H s - 34 -0.763070 3 H s 32 -0.733682 2 O d 2 + 34 -0.763070 3 H s 32 -0.733681 2 O d 2 7 0.688243 1 H px 39 0.665050 3 H px 12 0.623784 2 O s 28 -0.607614 2 O d -2 30 0.535487 2 O d 0 20 -0.491119 2 O px Vector 24 Occ=0.000000D+00 E= 9.143067D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, 2.4D-17, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, 9.2D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132472 2 O d -1 9 -0.784938 1 H pz @@ -9410,17 +9412,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.052550 3 H pz 6 0.052253 1 H pz Vector 25 Occ=0.000000D+00 E= 1.014897D+00 Symmetry=a' - MO Center= 1.2D-01, 1.0D-01, -1.9D-15, r^2= 2.1D+00 + MO Center= 1.2D-01, 1.0D-01, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.565525 2 O s 2 -2.551831 1 H s - 34 -2.546671 3 H s 12 1.497623 2 O s + 34 -2.546671 3 H s 12 1.497622 2 O s 17 1.160314 2 O px 20 0.745294 2 O px - 8 0.731858 1 H py 40 -0.665944 3 H py - 32 0.537335 2 O d 2 14 -0.525824 2 O px + 8 0.731858 1 H py 40 -0.665945 3 H py + 32 0.537336 2 O d 2 14 -0.525824 2 O px Vector 26 Occ=0.000000D+00 E= 1.144464D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, 2.5D-16, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 5.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617130 2 O pz 16 -0.945576 2 O pz @@ -9429,37 +9431,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.152593 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175222D+00 Symmetry=a' - MO Center= -2.7D-01, -4.4D-02, -3.0D-17, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.4D-02, 4.3D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.761999 1 H s 34 -4.741846 3 H s - 18 -1.901615 2 O py 8 -1.693433 1 H py + 2 4.761999 1 H s 34 -4.741845 3 H s + 18 -1.901616 2 O py 8 -1.693433 1 H py 39 1.572586 3 H px 21 -1.054478 2 O py - 40 -0.894337 3 H py 17 0.674823 2 O px + 40 -0.894336 3 H py 17 0.674823 2 O px 7 -0.638479 1 H px 28 0.608950 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261344D+00 Symmetry=a' - MO Center= -2.5D-01, -2.8D-02, 2.0D-15, r^2= 1.8D+00 + MO Center= -2.5D-01, -2.8D-02, 6.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.591804 2 O s 17 1.496343 2 O px 1 -0.868854 1 H s 33 -0.863503 3 H s 30 -0.769144 2 O d 0 14 -0.617653 2 O px - 18 0.527152 2 O py 11 0.516361 2 O s - 12 -0.426411 2 O s 34 -0.409660 3 H s + 18 0.527151 2 O py 11 0.516361 2 O s + 12 -0.426411 2 O s 34 -0.409661 3 H s Vector 29 Occ=0.000000D+00 E= 1.679266D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, -3.2D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 3.0D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.022293 2 O py 2 -0.873578 1 H s - 34 0.872355 3 H s 4 -0.779784 1 H px - 7 0.779885 1 H px 18 0.765297 2 O py + 21 1.022293 2 O py 2 -0.873577 1 H s + 34 0.872354 3 H s 4 -0.779784 1 H px + 7 0.779885 1 H px 18 0.765296 2 O py 37 0.684449 3 H py 40 -0.579898 3 H py - 39 -0.531905 3 H px 28 0.507444 2 O d -2 + 39 -0.531904 3 H px 28 0.507444 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692323D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, -2.8D-17, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -7.3D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.943755 3 H pz 6 0.936540 1 H pz @@ -9468,7 +9470,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069164 2 O d -1 26 0.025224 2 O d 1 Vector 31 Occ=0.000000D+00 E= 1.791021D+00 Symmetry=a" - MO Center= 3.7D-01, 2.0D-01, 7.6D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, -4.6D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993480 1 H pz 38 0.985059 3 H pz @@ -9478,17 +9480,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060160 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.046506D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, -2.7D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, 1.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.776719 2 O s 13 1.374284 2 O s - 32 -1.121323 2 O d 2 34 -1.124957 3 H s - 2 -1.088892 1 H s 4 1.092891 1 H px - 28 -0.936621 2 O d -2 37 0.930936 3 H py - 11 -0.697267 2 O s 36 0.645951 3 H px + 12 1.776719 2 O s 13 1.374283 2 O s + 32 -1.121322 2 O d 2 34 -1.124957 3 H s + 2 -1.088891 1 H s 4 1.092892 1 H px + 28 -0.936621 2 O d -2 37 0.930937 3 H py + 11 -0.697266 2 O s 36 0.645950 3 H px Vector 33 Occ=0.000000D+00 E= 2.063536D+00 Symmetry=a' - MO Center= 3.4D-01, 1.7D-01, 9.8D-18, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.7D-01, -9.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.286073 1 H s 34 -2.280451 3 H s @@ -9498,37 +9500,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.590593 3 H py 17 0.566964 2 O px Vector 34 Occ=0.000000D+00 E= 2.202541D+00 Symmetry=a' - MO Center= 3.7D-01, 2.0D-01, -3.0D-17, r^2= 1.4D+00 + MO Center= 3.7D-01, 2.0D-01, -5.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.742822 2 O s 11 -1.506628 2 O s - 13 1.147572 2 O s 2 -0.850726 1 H s - 34 -0.759768 3 H s 36 -0.743064 3 H px - 8 0.700868 1 H py 10 -0.662817 2 O s - 5 -0.658529 1 H py 39 0.614859 3 H px + 12 1.742823 2 O s 11 -1.506628 2 O s + 13 1.147573 2 O s 2 -0.850727 1 H s + 34 -0.759767 3 H s 36 -0.743064 3 H px + 8 0.700869 1 H py 10 -0.662817 2 O s + 5 -0.658529 1 H py 39 0.614858 3 H px Vector 35 Occ=0.000000D+00 E= 2.334143D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, 6.4D-18, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.669943 1 H s 34 -4.667783 3 H s + 2 4.669943 1 H s 34 -4.667782 3 H s 18 -3.687584 2 O py 1 2.196291 1 H s 33 -2.192494 3 H s 28 -1.560504 2 O d -2 8 -1.548065 1 H py 17 1.331263 2 O px 32 1.295966 2 O d 2 21 -1.170682 2 O py Vector 36 Occ=0.000000D+00 E= 2.585662D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, -9.1D-17, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 9.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.738337 2 O s 13 4.549335 2 O s 2 -3.283721 1 H s 34 -3.286036 3 H s - 17 2.278860 2 O px 1 -1.640706 1 H s + 17 2.278859 2 O px 1 -1.640706 1 H s 33 -1.641220 3 H s 11 -1.476510 2 O s 30 -1.011923 2 O d 0 5 0.908931 1 H py Vector 37 Occ=0.000000D+00 E= 3.175544D+00 Symmetry=a" - MO Center= -1.4D-01, 6.2D-03, -6.3D-16, r^2= 7.6D-01 + MO Center= -1.4D-01, 6.2D-03, 2.2D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.125087 2 O d 1 31 -0.655085 2 O d 1 @@ -9538,40 +9540,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.106006 3 H pz 6 0.105234 1 H pz Vector 38 Occ=0.000000D+00 E= 3.187224D+00 Symmetry=a' - MO Center= -1.3D-01, 8.2D-03, 3.1D-18, r^2= 7.8D-01 + MO Center= -1.3D-01, 8.2D-03, -7.4D-18, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.852222 2 O d 2 23 0.706085 2 O d -2 12 0.633609 2 O s 32 -0.485341 2 O d 2 - 25 -0.462771 2 O d 0 28 -0.402920 2 O d -2 + 25 -0.462771 2 O d 0 28 -0.402921 2 O d -2 7 0.326184 1 H px 39 0.295656 3 H px 13 0.273718 2 O s 20 -0.230943 2 O px Vector 39 Occ=0.000000D+00 E= 3.199720D+00 Symmetry=a" - MO Center= -9.1D-02, 2.4D-02, 2.8D-17, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.4D-02, -6.3D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.135973 2 O d -1 29 -0.681413 2 O d -1 26 0.401835 2 O d 1 9 0.341921 1 H pz - 41 -0.337643 3 H pz 31 -0.241506 2 O d 1 + 41 -0.337642 3 H pz 31 -0.241506 2 O d 1 6 -0.126681 1 H pz 38 0.124334 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499779D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, 4.1D-18, r^2= 8.8D-01 + MO Center= -1.3D-02, 5.1D-02, -2.5D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.618122 2 O s 13 1.697679 2 O s - 17 1.405999 2 O px 2 -1.378744 1 H s + 17 1.405998 2 O px 2 -1.378744 1 H s 34 -1.384009 3 H s 1 -1.260639 1 H s 33 -1.266107 3 H s 25 -1.093669 2 O d 0 5 0.832645 1 H py 36 0.691754 3 H px Vector 41 Occ=0.000000D+00 E= 3.762090D+00 Symmetry=a' - MO Center= -4.7D-02, 4.0D-02, -7.8D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 4.0D-02, -3.3D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 2.454099 1 H s 34 -2.433001 3 H s - 18 -2.269182 2 O py 1 1.486671 1 H s + 2 2.454100 1 H s 34 -2.433001 3 H s + 18 -2.269183 2 O py 1 1.486671 1 H s 33 -1.467316 3 H s 23 -1.018854 2 O d -2 27 0.847046 2 O d 2 8 -0.840597 1 H py 5 -0.835355 1 H py 17 0.808076 2 O px @@ -9579,13 +9581,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12095430 y = 0.06283062 z = 0.00000000 + x = -0.12095427 y = 0.06283067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.939284159910 0.600581482831 0.000000000000 - 0.600581482831 2.503042829640 0.000000000000 - 0.000000000000 0.000000000000 6.442326989551 + 3.939284320501 0.600581859951 0.000000000000 + 0.600581859951 2.503042719577 0.000000000000 + 0.000000000000 0.000000000000 6.442327040078 Multipole analysis of the density --------------------------------- @@ -9595,7 +9597,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.668173 0.470578 0.470578 -0.272983 - 1 0 1 0 0.240403 -0.362242 -0.362242 0.964887 + 1 0 1 0 0.240403 -0.362243 -0.362243 0.964888 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -4.721075 -3.506488 -3.506488 2.291902 @@ -9606,7 +9608,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.862263 -2.931131 -2.931131 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values General Information @@ -9620,7 +9622,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9644,8 +9646,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9662,7 +9664,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9703,15 +9705,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.12 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 10.7 +@ 2 -76.43310459 -2.1D-04 0.00118 0.00035 0.01574 0.04923 6.3 @@ -9776,7 +9778,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -9800,8 +9802,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -9818,7 +9820,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -9833,16 +9835,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004547413 - DFT-D3 Model - s8 scale factor : -0.000004547413 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs @@ -9861,12 +9860,13 @@ H2O with Xs 6 a' 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a' 14 a" 15 a' - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 57350 + Max. records in memory = 4 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -9875,40 +9875,41 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 Grid integrated density: 10.000000085513 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12658192 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.80 25802258 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331056089 -8.55D+01 5.06D-05 3.21D-06 10.9 + d= 0,ls=0.0,diis 1 -76.4331056090 -8.55D+01 5.06D-05 3.21D-06 6.4 Grid integrated density: 10.000000085488 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059520 -3.43D-07 8.55D-06 1.33D-07 11.0 - Grid integrated density: 10.000000085510 + d= 0,ls=0.0,diis 2 -76.4331059521 -3.43D-07 8.55D-06 1.33D-07 6.4 + Grid integrated density: 10.000000085511 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4331059593 -7.34D-09 3.87D-06 7.50D-08 11.1 + d= 0,ls=0.0,diis 3 -76.4331059594 -7.34D-09 3.87D-06 7.50D-08 6.5 - Total DFT energy = -76.433105959295 - One electron energy = -122.757240402585 - Coulomb energy = 46.519565821756 - Exchange-Corr. energy = -9.302260919910 - Nuclear repulsion energy = 9.106834088857 + Total DFT energy = -76.433105959390 + One electron energy = -122.757240351100 + Coulomb energy = 46.519565807184 + Exchange-Corr. energy = -9.302260917930 + Nuclear repulsion energy = 9.106834049868 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085510 + Numeric. integr. density = 10.000000085511 - Total iterative time = 0.4s + Total iterative time = 0.2s @@ -9925,13 +9926,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878429D+01 Symmetry=a' - MO Center= -1.3D-01, 1.0D-02, 5.9D-28, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, -1.4D-27, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419593D-01 Symmetry=a' - MO Center= 6.5D-02, 7.9D-02, -4.9D-17, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, -4.8D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449464 2 O s 12 0.358344 2 O s @@ -9941,7 +9942,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036423 1 H s 34 -0.036460 3 H s Vector 3 Occ=2.000000D+00 E=-4.856478D-01 Symmetry=a' - MO Center= 7.7D-02, 8.3D-02, 9.3D-18, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, 2.5D-33, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484094 2 O py 1 0.368009 1 H s @@ -9951,7 +9952,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.039693 3 H px 28 -0.034679 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.485015D-01 Symmetry=a' - MO Center= -1.8D-01, -9.3D-03, -1.5D-16, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, 5.7D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515389 2 O px 12 -0.340683 2 O s @@ -9961,7 +9962,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095946 2 O py 2 0.074304 1 H s Vector 5 Occ=2.000000D+00 E=-2.663643D-01 Symmetry=a" - MO Center= -8.3D-02, 2.6D-02, -1.2D-16, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -1.3D-15, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631699 2 O pz 19 0.415060 2 O pz @@ -9970,7 +9971,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027566 3 H pz Vector 6 Occ=0.000000D+00 E=-3.681090D-02 Symmetry=a' - MO Center= 6.9D-01, 3.0D-01, 2.0D-16, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 2.3D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474778 1 H s 35 0.475048 3 H s @@ -9979,8 +9980,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.160095 2 O px 11 -0.139316 2 O s 17 -0.138021 2 O px 1 0.070298 1 H s - Vector 7 Occ=0.000000D+00 E= 1.807691D-02 Symmetry=a' - MO Center= 6.6D-01, 3.0D-01, -9.1D-16, r^2= 1.1D+01 + Vector 7 Occ=0.000000D+00 E= 1.807690D-02 Symmetry=a' + MO Center= 6.6D-01, 3.0D-01, 4.4D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207258 1 H s 35 -2.206966 3 H s @@ -9990,7 +9991,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067091 2 O px 17 0.062938 2 O px Vector 8 Occ=0.000000D+00 E= 8.997913D-02 Symmetry=a' - MO Center= -3.8D-01, -8.0D-02, 4.3D-15, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, 6.5D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.037994 2 O s 20 1.279404 2 O px @@ -10000,7 +10001,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281777 3 H px 14 -0.245213 2 O px Vector 9 Occ=0.000000D+00 E= 1.060606D-01 Symmetry=a" - MO Center= -2.5D-01, -3.5D-02, -5.2D-15, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -1.1D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268364 2 O pz 19 -0.281414 2 O pz @@ -10008,7 +10009,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138694 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172935D-01 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, -5.8D-15, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, -2.7D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160254 2 O s 20 -0.847749 2 O px @@ -10018,7 +10019,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305863 2 O py 12 -0.268902 2 O s Vector 11 Occ=0.000000D+00 E= 1.316943D-01 Symmetry=a' - MO Center= 6.8D-01, 3.0D-01, 2.4D-16, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, 1.2D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277527 1 H s 35 -2.275577 3 H s @@ -10028,17 +10029,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243551 3 H py 2 0.210161 1 H s Vector 12 Occ=0.000000D+00 E= 1.648591D-01 Symmetry=a' - MO Center= -4.8D-01, -1.2D-01, 1.6D-18, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, -6.9D-19, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613386 2 O py 2 -2.196315 1 H s - 34 2.197058 3 H s 3 -2.186083 1 H s + 34 2.197058 3 H s 3 -2.186082 1 H s 35 2.186404 3 H s 20 -0.941256 2 O px 18 0.247259 2 O py 8 0.229044 1 H py 1 -0.171817 1 H s 33 0.171823 3 H s Vector 13 Occ=0.000000D+00 E= 2.059653D-01 Symmetry=a' - MO Center= 1.4D-01, 1.1D-01, 5.3D-15, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, -3.5D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724205 2 O s 2 -2.251920 1 H s @@ -10048,14 +10049,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.384803 3 H px 17 0.212353 2 O px Vector 14 Occ=0.000000D+00 E= 2.580862D-01 Symmetry=a" - MO Center= 4.6D-01, 2.2D-01, 7.1D-16, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -1.4D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092559 1 H pz 41 -1.093050 3 H pz 29 -0.067414 2 O d -1 24 0.033712 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691582D-01 Symmetry=a' - MO Center= -8.1D-03, 5.3D-02, -5.9D-16, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, -1.1D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.639254 2 O s 2 -2.324275 1 H s @@ -10065,7 +10066,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.440983 3 H px 3 -0.387922 1 H s Vector 16 Occ=0.000000D+00 E= 2.980925D-01 Symmetry=a" - MO Center= 2.7D-01, 1.5D-01, 2.0D-15, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, 6.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280606 2 O pz 9 -1.161906 1 H pz @@ -10073,7 +10074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165443 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214989D-01 Symmetry=a' - MO Center= 3.6D-01, 1.9D-01, 1.6D-19, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 2.7D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203624 3 H py 21 2.172483 2 O py @@ -10083,7 +10084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.534103 3 H s 39 -0.518010 3 H px Vector 18 Occ=0.000000D+00 E= 4.755776D-01 Symmetry=a' - MO Center= 6.2D-01, 2.7D-01, -3.3D-17, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, -2.4D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.045994 2 O s 34 -2.692495 3 H s @@ -10093,7 +10094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.599971 3 H s 3 -0.596040 1 H s Vector 19 Occ=0.000000D+00 E= 4.956260D-01 Symmetry=a' - MO Center= 4.9D-01, 2.4D-01, -3.4D-18, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, 3.0D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.235831 1 H s 34 -6.224954 3 H s @@ -10103,7 +10104,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165008 2 O py 20 0.527577 2 O px Vector 20 Occ=0.000000D+00 E= 5.875432D-01 Symmetry=a' - MO Center= 1.5D-02, 6.1D-02, -1.9D-17, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, 9.2D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158989 1 H s 34 -6.161153 3 H s @@ -10113,17 +10114,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794560 3 H s 20 0.771875 2 O px Vector 21 Occ=0.000000D+00 E= 7.039432D-01 Symmetry=a' - MO Center= 2.4D-01, 1.4D-01, -3.1D-16, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 4.5D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.976620 2 O s 2 -3.981779 1 H s - 34 -3.982326 3 H s 20 1.402811 2 O px + 13 5.976620 2 O s 2 -3.981780 1 H s + 34 -3.982326 3 H s 20 1.402810 2 O px 12 1.302614 2 O s 30 -0.609172 2 O d 0 1 0.562990 1 H s 33 0.562900 3 H s 39 0.541992 3 H px 21 0.505107 2 O py Vector 22 Occ=0.000000D+00 E= 8.691475D-01 Symmetry=a" - MO Center= -4.0D-01, -9.0D-02, 5.0D-15, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, 1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015703 2 O d 1 22 -0.798073 2 O pz @@ -10132,17 +10133,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075926 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807596D-01 Symmetry=a' - MO Center= -3.9D-01, -8.6D-02, -2.3D-15, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, 3.2D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109470 2 O s 2 -0.763485 1 H s 34 -0.763710 3 H s 32 -0.734990 2 O d 2 7 0.688441 1 H px 39 0.664917 3 H px 12 0.623531 2 O s 28 -0.608053 2 O d -2 - 30 0.533742 2 O d 0 20 -0.490200 2 O px + 30 0.533742 2 O d 0 20 -0.490201 2 O px Vector 24 Occ=0.000000D+00 E= 9.143346D-01 Symmetry=a" - MO Center= 1.8D-02, 6.2D-02, -7.9D-17, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, 1.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132633 2 O d -1 9 -0.785131 1 H pz @@ -10150,7 +10151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052290 1 H pz 38 -0.052324 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014718D+00 Symmetry=a' - MO Center= 1.2D-01, 9.9D-02, -9.2D-16, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, -2.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569082 2 O s 2 -2.551505 1 H s @@ -10160,7 +10161,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537476 2 O d 2 14 -0.525993 2 O px Vector 26 Occ=0.000000D+00 E= 1.144471D+00 Symmetry=a" - MO Center= 1.9D-01, 1.3D-01, -5.7D-17, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, 2.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617310 2 O pz 16 -0.945563 2 O pz @@ -10169,7 +10170,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151250 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175219D+00 Symmetry=a' - MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 1.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757677 1 H s 34 -4.755177 3 H s @@ -10179,7 +10180,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639562 1 H px 28 0.608733 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261481D+00 Symmetry=a' - MO Center= -2.4D-01, -3.2D-02, -1.5D-15, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588812 2 O s 17 1.492748 2 O px @@ -10189,17 +10190,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427357 2 O s 34 -0.380115 3 H s Vector 29 Occ=0.000000D+00 E= 1.679548D+00 Symmetry=a' - MO Center= 2.7D-01, 1.5D-01, 6.3D-18, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, -3.8D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023444 2 O py 2 -0.878605 1 H s - 34 0.878453 3 H s 4 -0.779822 1 H px + 34 0.878452 3 H s 4 -0.779822 1 H px 7 0.780668 1 H px 18 0.769977 2 O py 37 0.683261 3 H py 40 -0.578935 3 H py 39 -0.534192 3 H px 28 0.508853 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692302D+00 Symmetry=a" - MO Center= 2.4D-01, 1.4D-01, 4.8D-18, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, 3.0D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939737 1 H pz 38 -0.940565 3 H pz @@ -10208,7 +10209,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069232 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791353D+00 Symmetry=a" - MO Center= 3.7D-01, 1.9D-01, 9.4D-20, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, 5.4D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990104 1 H pz 38 0.989122 3 H pz @@ -10218,7 +10219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060276 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045969D+00 Symmetry=a' - MO Center= 1.9D-01, 1.2D-01, -9.1D-18, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, -5.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781904 2 O s 13 1.379248 2 O s @@ -10228,7 +10229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699621 2 O s 36 0.648905 3 H px Vector 33 Occ=0.000000D+00 E= 2.064178D+00 Symmetry=a' - MO Center= 3.3D-01, 1.7D-01, -3.8D-17, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, 1.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285882 1 H s 34 -2.285381 3 H s @@ -10238,7 +10239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.596353 3 H py 17 0.560138 2 O px Vector 34 Occ=0.000000D+00 E= 2.203185D+00 Symmetry=a' - MO Center= 3.8D-01, 1.9D-01, 9.2D-19, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, -3.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742057 2 O s 11 -1.506769 2 O s @@ -10248,17 +10249,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.652566 1 H py 39 0.626959 3 H px Vector 35 Occ=0.000000D+00 E= 2.334075D+00 Symmetry=a' - MO Center= 1.8D-01, 1.2D-01, -9.7D-17, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 4.673029 1 H s 34 -4.672671 3 H s - 18 -3.687462 2 O py 1 2.194472 1 H s + 2 4.673028 1 H s 34 -4.672671 3 H s + 18 -3.687463 2 O py 1 2.194472 1 H s 33 -2.193968 3 H s 28 -1.562596 2 O d -2 8 -1.551397 1 H py 17 1.327883 2 O px 32 1.293169 2 O d 2 21 -1.170336 2 O py Vector 36 Occ=0.000000D+00 E= 2.586100D+00 Symmetry=a' - MO Center= 1.1D-01, 9.6D-02, 3.8D-18, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, 6.6D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737817 2 O s 13 4.548690 2 O s @@ -10268,7 +10269,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012595 2 O d 0 5 0.909437 1 H py Vector 37 Occ=0.000000D+00 E= 3.175588D+00 Symmetry=a" - MO Center= -1.4D-01, 5.7D-03, 7.1D-17, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, 8.8D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123150 2 O d 1 31 -0.653791 2 O d 1 @@ -10278,7 +10279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105763 1 H pz 38 0.105855 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187315D+00 Symmetry=a' - MO Center= -1.3D-01, 7.6D-03, -3.7D-19, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, -2.0D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -10288,7 +10289,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276134 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199750D+00 Symmetry=a" - MO Center= -9.1D-02, 2.3D-02, -3.3D-17, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, 1.7D-18, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134016 2 O d -1 29 -0.680276 2 O d -1 @@ -10297,7 +10298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125816 1 H pz 38 0.125527 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499795D+00 Symmetry=a' - MO Center= -1.3D-02, 5.1D-02, 8.9D-18, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, -1.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622591 2 O s 13 1.700288 2 O s @@ -10307,7 +10308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835614 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762720D+00 Symmetry=a' - MO Center= -4.7D-02, 3.9D-02, -1.3D-20, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, -2.0D-20, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447778 1 H s 34 -2.445161 3 H s @@ -10319,13 +10320,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Multipole analysis of the density --------------------------------- @@ -10346,7 +10347,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -5.861560 -2.930780 -2.930780 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 7 records with 0 large values Line search: step= 1.00 grad=-2.3D-06 hess= 9.4D-07 energy= -76.433106 mode=accept @@ -10367,12 +10368,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853892 0.92716067 0.00000000 - 2 O 8.0000 -0.12688387 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195499 0.00000000 - 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 - 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 + 1 H 1.0000 0.17853890 0.92716069 0.00000000 + 2 O 8.0000 -0.12688386 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195500 0.00000000 + 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 + 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 Atomic Mass ----------- @@ -10381,13 +10382,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340889 + Effective nuclear repulsion energy (a.u.) 9.1068340499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708768545 0.9556457470 0.0000000000 + -0.2708767926 0.9556458068 0.0000000000 Symmetry information -------------------- @@ -10428,7 +10429,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -76.433105959295 + Total DFT energy = -76.433105959390 General Information @@ -10442,7 +10443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10466,8 +10467,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10484,7 +10485,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -10525,15 +10526,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.05 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 ok ok ok ok @@ -10550,7 +10551,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 -0.00000 + 6 Torsion d4 4 3 2 1 180.00000 0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10566,7 +10567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 11.3 +@ 3 -76.43310596 -1.4D-06 0.00029 0.00009 0.00065 0.00178 6.6 ok ok ok ok @@ -10583,7 +10584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 Bend a3 3 2 1 103.55942 0.00005 4 Stretch r4 4 3 1.84416 -0.00001 5 Bend a4 4 3 2 172.11822 -0.00001 - 6 Torsion d4 4 3 2 1 180.00000 -0.00000 + 6 Torsion d4 4 3 2 1 180.00000 0.00000 7 Stretch r5 5 4 0.96541 -0.00000 8 Bend a5 5 4 3 110.73415 -0.00000 9 Torsion d5 5 4 3 2 58.08897 0.00000 @@ -10600,12 +10601,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 H 1.0000 0.17853892 0.92716067 0.00000000 - 2 O 8.0000 -0.12688387 0.01006254 0.00000000 - 3 H 1.0000 0.69319015 -0.50195499 0.00000000 - 4 X O 0.0000 2.10878158 -1.68391970 0.00000000 - 5 X H 0.0000 2.06524911 -2.26932786 -0.76642764 - 6 X H 0.0000 2.06524911 -2.26932786 0.76642764 + 1 H 1.0000 0.17853890 0.92716069 0.00000000 + 2 O 8.0000 -0.12688386 0.01006254 0.00000000 + 3 H 1.0000 0.69319015 -0.50195500 0.00000000 + 4 X O 0.0000 2.10878159 -1.68391970 0.00000000 + 5 X H 0.0000 2.06524912 -2.26932787 -0.76642764 + 6 X H 0.0000 2.06524912 -2.26932787 0.76642764 Atomic Mass ----------- @@ -10614,13 +10615,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 9.1068340889 + Effective nuclear repulsion energy (a.u.) 9.1068340499 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2708768545 0.9556457470 0.0000000000 + -0.2708767926 0.9556458068 0.0000000000 Symmetry information -------------------- @@ -10713,7 +10714,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.2s wall: 3.7s + Task times cpu: 2.0s wall: 2.0s NWChem Input Module @@ -10730,6 +10731,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Analytic Hessian ----------------------- + ncent_ecp + ncent_ecp + ncent_ecp + ncent_ecp + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine + NO ECPs here 566 + HESS GRID fine NWChem DFT Module ----------------- @@ -10761,7 +10774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 41 number of shells: 19 Convergence on energy requested: 1.00D-07 @@ -10785,8 +10798,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- ---------- --------- --------- --------- H 0.35 60 15.0 590 O 0.60 70 12.0 590 - X O 0.00 70 0.0 590 - X H 0.00 60 0.0 590 + X O 0.00 0 0.0 0 + X H 0.00 0 0.0 0 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 @@ -10803,7 +10816,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -10818,26 +10831,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------- DFT-D3 Model - s8 scale factor : 1.000000000000 - sr6 scale factor : 0.844325150000 - sr8 scale factor : 1.177559540000 - vdW contrib : 1.000000000000 + s6 scale factor : 1.000000000000 + s8 scale factor : 0.844325150000 + sr6 scale factor : 1.177559540000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000004547413 - DFT-D3 Model - s8 scale factor : -0.000004547413 - sr6 scale factor : - Loading old vectors from job with title : H2O with Xs - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57350 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -10846,37 +10857,38 @@ H2O with Xs File balance: exchanges= 0 moved= 0 time= 0.0 + Local filesystem for scratch_dir Grid_pts file = ./dft_bsse.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 305850 + Max. records in memory = 12 Max. recs in file = 3148870 - Grid integrated density: 10.000000085490 + Grid integrated density: 10.000000085488 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.59 12592680 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 25.74 25736746 + Stack Space remaining (MW): 26.21 26214012 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4331059656 -8.55D+01 3.61D-06 1.60D-08 11.5 - Grid integrated density: 10.000000085514 + d= 0,ls=0.0,diis 1 -76.4331059657 -8.55D+01 3.61D-06 1.60D-08 6.7 + Grid integrated density: 10.000000085512 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4331059612 4.41D-09 2.40D-06 6.32D-08 11.6 + d= 0,ls=0.0,diis 2 -76.4331059613 4.41D-09 2.40D-06 6.32D-08 6.7 - Total DFT energy = -76.433105961230 - One electron energy = -122.757179696067 - Coulomb energy = 46.519497235467 - Exchange-Corr. energy = -9.302253042074 - Nuclear repulsion energy = 9.106834088857 + Total DFT energy = -76.433105961325 + One electron energy = -122.757179618557 + Coulomb energy = 46.519497191271 + Exchange-Corr. energy = -9.302253036494 + Nuclear repulsion energy = 9.106834049868 Dispersion correction = -0.000004547413 - Numeric. integr. density = 10.000000085514 + Numeric. integr. density = 10.000000085512 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -10884,13 +10896,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878426D+01 - MO Center= -1.3D-01, 1.0D-02, 4.3D-17, r^2= 1.5D-02 + MO Center= -1.3D-01, 1.0D-02, -7.8D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004554 2 O s Vector 2 Occ=2.000000D+00 E=-9.419488D-01 - MO Center= 6.5D-02, 7.9D-02, -1.6D-15, r^2= 4.9D-01 + MO Center= 6.5D-02, 7.9D-02, 4.6D-18, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.449459 2 O s 12 0.358342 2 O s @@ -10900,17 +10912,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.036421 1 H s 34 -0.036458 3 H s Vector 3 Occ=2.000000D+00 E=-4.856398D-01 - MO Center= 7.7D-02, 8.3D-02, 2.0D-14, r^2= 7.8D-01 + MO Center= 7.7D-02, 8.3D-02, -7.0D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.484087 2 O py 1 0.368010 1 H s + 15 0.484086 2 O py 1 0.368010 1 H s 33 -0.367982 3 H s 14 -0.174262 2 O px 18 0.134468 2 O py 2 0.126668 1 H s 34 -0.126653 3 H s 17 -0.048421 2 O px 36 0.039692 3 H px 28 -0.034678 2 O d -2 Vector 4 Occ=2.000000D+00 E=-3.484907D-01 - MO Center= -1.8D-01, -9.3D-03, -7.3D-13, r^2= 7.6D-01 + MO Center= -1.8D-01, -9.3D-03, 8.7D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515379 2 O px 12 -0.340688 2 O s @@ -10920,7 +10932,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.095950 2 O py 2 0.074307 1 H s Vector 5 Occ=2.000000D+00 E=-2.663530D-01 - MO Center= -8.3D-02, 2.6D-02, -2.1D-13, r^2= 7.3D-01 + MO Center= -8.3D-02, 2.6D-02, -1.4D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.631692 2 O pz 19 0.415061 2 O pz @@ -10929,7 +10941,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.027569 3 H pz Vector 6 Occ=0.000000D+00 E=-3.680968D-02 - MO Center= 6.9D-01, 3.0D-01, 3.2D-11, r^2= 6.5D+00 + MO Center= 6.9D-01, 3.0D-01, 1.3D-14, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474743 1 H s 35 0.475094 3 H s @@ -10939,7 +10951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.138025 2 O px 1 0.070292 1 H s Vector 7 Occ=0.000000D+00 E= 1.807778D-02 - MO Center= 6.6D-01, 3.0D-01, 8.2D-12, r^2= 1.1D+01 + MO Center= 6.6D-01, 3.0D-01, -4.9D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207300 1 H s 35 -2.206972 3 H s @@ -10949,7 +10961,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.067088 2 O px 17 0.062935 2 O px Vector 8 Occ=0.000000D+00 E= 8.998089D-02 - MO Center= -3.8D-01, -8.0D-02, 1.3D-10, r^2= 9.5D+00 + MO Center= -3.8D-01, -8.0D-02, -2.6D-13, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.038062 2 O s 20 1.279408 2 O px @@ -10959,7 +10971,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.281803 3 H px 14 -0.245218 2 O px Vector 9 Occ=0.000000D+00 E= 1.060628D-01 - MO Center= -2.5D-01, -3.5D-02, -1.6D-10, r^2= 5.9D+00 + MO Center= -2.5D-01, -3.5D-02, -1.5D-13, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.268367 2 O pz 19 -0.281421 2 O pz @@ -10967,7 +10979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.138690 3 H pz 31 -0.030842 2 O d 1 Vector 10 Occ=0.000000D+00 E= 1.172950D-01 - MO Center= 3.3D-01, 1.7D-01, 1.6D-11, r^2= 7.8D+00 + MO Center= 3.3D-01, 1.7D-01, 4.1D-13, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.160193 2 O s 20 -0.847734 2 O px @@ -10977,7 +10989,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.305971 2 O py 12 -0.268905 2 O s Vector 11 Occ=0.000000D+00 E= 1.316963D-01 - MO Center= 6.8D-01, 3.0D-01, -4.1D-12, r^2= 8.1D+00 + MO Center= 6.8D-01, 3.0D-01, -4.5D-16, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277608 1 H s 35 -2.275472 3 H s @@ -10987,7 +10999,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.243530 3 H py 2 0.210201 1 H s Vector 12 Occ=0.000000D+00 E= 1.648601D-01 - MO Center= -4.8D-01, -1.2D-01, -4.1D-13, r^2= 8.0D+00 + MO Center= -4.8D-01, -1.2D-01, 1.0D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.613375 2 O py 2 -2.196295 1 H s @@ -10997,34 +11009,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -0.171813 1 H s 33 0.171827 3 H s Vector 13 Occ=0.000000D+00 E= 2.059662D-01 - MO Center= 1.4D-01, 1.1D-01, 5.2D-12, r^2= 4.9D+00 + MO Center= 1.4D-01, 1.1D-01, -4.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.724145 2 O s 2 -2.251907 1 H s 34 -2.251103 3 H s 20 0.578454 2 O px - 7 0.567160 1 H px 3 -0.427747 1 H s + 7 0.567160 1 H px 3 -0.427748 1 H s 35 -0.427792 3 H s 40 0.425019 3 H py 39 0.384814 3 H px 17 0.212349 2 O px Vector 14 Occ=0.000000D+00 E= 2.580867D-01 - MO Center= 4.6D-01, 2.2D-01, 1.2D-13, r^2= 3.8D+00 + MO Center= 4.6D-01, 2.2D-01, -5.1D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092509 1 H pz 41 -1.093101 3 H pz 29 -0.067415 2 O d -1 24 0.033711 2 O d -1 Vector 15 Occ=0.000000D+00 E= 2.691597D-01 - MO Center= -8.1D-03, 5.3D-02, 2.0D-11, r^2= 5.2D+00 + MO Center= -8.1D-03, 5.3D-02, -1.8D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 4.639299 2 O s 2 -2.324337 1 H s + 13 4.639298 2 O s 2 -2.324337 1 H s 34 -2.323420 3 H s 20 1.872546 2 O px 7 -0.714821 1 H px 21 0.674545 2 O py - 17 0.625147 2 O px 40 -0.588317 3 H py + 17 0.625147 2 O px 40 -0.588318 3 H py 39 -0.440988 3 H px 3 -0.387945 1 H s Vector 16 Occ=0.000000D+00 E= 2.980936D-01 - MO Center= 2.7D-01, 1.5D-01, -2.9D-11, r^2= 4.4D+00 + MO Center= 2.7D-01, 1.5D-01, -1.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.280604 2 O pz 9 -1.161954 1 H pz @@ -11032,17 +11044,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.165445 2 O pz Vector 17 Occ=0.000000D+00 E= 4.214994D-01 - MO Center= 3.6D-01, 1.9D-01, 9.5D-13, r^2= 5.4D+00 + MO Center= 3.6D-01, 1.9D-01, 2.0D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -2.203635 3 H py 21 2.172464 2 O py 7 1.804171 1 H px 8 -1.367849 1 H py 3 -1.075237 1 H s 35 1.075215 3 H s 20 -0.782294 2 O px 2 0.533986 1 H s - 34 -0.534147 3 H s 39 -0.517993 3 H px + 34 -0.534146 3 H s 39 -0.517993 3 H px Vector 18 Occ=0.000000D+00 E= 4.755798D-01 - MO Center= 6.2D-01, 2.7D-01, 2.1D-11, r^2= 5.0D+00 + MO Center= 6.2D-01, 2.7D-01, -1.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.046013 2 O s 34 -2.693232 3 H s @@ -11052,7 +11064,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.600122 3 H s 3 -0.595887 1 H s Vector 19 Occ=0.000000D+00 E= 4.956286D-01 - MO Center= 4.9D-01, 2.4D-01, -2.4D-12, r^2= 4.9D+00 + MO Center= 4.9D-01, 2.4D-01, 4.4D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.236235 1 H s 34 -6.224655 3 H s @@ -11062,7 +11074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -1.165046 2 O py 20 0.527530 2 O px Vector 20 Occ=0.000000D+00 E= 5.875449D-01 - MO Center= 1.5D-02, 6.1D-02, 1.5D-12, r^2= 4.0D+00 + MO Center= 1.5D-02, 6.1D-02, -3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.158836 1 H s 34 -6.161224 3 H s @@ -11072,7 +11084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.794563 3 H s 20 0.771909 2 O px Vector 21 Occ=0.000000D+00 E= 7.039452D-01 - MO Center= 2.4D-01, 1.4D-01, -2.3D-11, r^2= 3.1D+00 + MO Center= 2.4D-01, 1.4D-01, 1.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.976617 2 O s 2 -3.981850 1 H s @@ -11082,7 +11094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.541989 3 H px 21 0.505132 2 O py Vector 22 Occ=0.000000D+00 E= 8.691523D-01 - MO Center= -4.0D-01, -9.0D-02, -1.3D-10, r^2= 2.0D+00 + MO Center= -4.0D-01, -9.0D-02, 4.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.015704 2 O d 1 22 -0.798073 2 O pz @@ -11091,7 +11103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.075915 2 O pz Vector 23 Occ=0.000000D+00 E= 8.807638D-01 - MO Center= -3.9D-01, -8.6D-02, 8.9D-11, r^2= 2.1D+00 + MO Center= -3.9D-01, -8.6D-02, -3.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.109418 2 O s 2 -0.763446 1 H s @@ -11101,7 +11113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.533744 2 O d 0 20 -0.490208 2 O px Vector 24 Occ=0.000000D+00 E= 9.143383D-01 - MO Center= 1.8D-02, 6.2D-02, -6.6D-12, r^2= 2.1D+00 + MO Center= 1.8D-02, 6.2D-02, -7.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.132631 2 O d -1 9 -0.785122 1 H pz @@ -11109,7 +11121,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.052289 1 H pz 38 -0.052327 3 H pz Vector 25 Occ=0.000000D+00 E= 1.014722D+00 - MO Center= 1.2D-01, 9.9D-02, 5.0D-11, r^2= 2.1D+00 + MO Center= 1.2D-01, 9.9D-02, -1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.569043 2 O s 2 -2.551522 1 H s @@ -11119,7 +11131,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.537471 2 O d 2 14 -0.525987 2 O px Vector 26 Occ=0.000000D+00 E= 1.144479D+00 - MO Center= 1.9D-01, 1.3D-01, -4.5D-12, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.3D-01, -3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.617307 2 O pz 16 -0.945568 2 O pz @@ -11128,7 +11140,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.151257 2 O d -1 Vector 27 Occ=0.000000D+00 E= 1.175224D+00 - MO Center= -2.7D-01, -4.1D-02, 2.6D-12, r^2= 2.1D+00 + MO Center= -2.7D-01, -4.1D-02, 2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.757650 1 H s 34 -4.755137 3 H s @@ -11138,7 +11150,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.639554 1 H px 28 0.608739 2 O d -2 Vector 28 Occ=0.000000D+00 E= 1.261487D+00 - MO Center= -2.4D-01, -3.2D-02, -1.7D-11, r^2= 1.8D+00 + MO Center= -2.4D-01, -3.2D-02, -1.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.588865 2 O s 17 1.492777 2 O px @@ -11148,7 +11160,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.427322 2 O s 34 -0.380246 3 H s Vector 29 Occ=0.000000D+00 E= 1.679550D+00 - MO Center= 2.7D-01, 1.5D-01, 2.8D-12, r^2= 1.8D+00 + MO Center= 2.7D-01, 1.5D-01, 4.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.023443 2 O py 2 -0.878601 1 H s @@ -11158,7 +11170,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.534187 3 H px 28 0.508837 2 O d -2 Vector 30 Occ=0.000000D+00 E= 1.692304D+00 - MO Center= 2.4D-01, 1.4D-01, -2.5D-12, r^2= 1.5D+00 + MO Center= 2.4D-01, 1.4D-01, -1.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.939692 1 H pz 38 -0.940611 3 H pz @@ -11167,7 +11179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.069230 2 O d -1 Vector 31 Occ=0.000000D+00 E= 1.791354D+00 - MO Center= 3.7D-01, 1.9D-01, -4.4D-14, r^2= 1.4D+00 + MO Center= 3.7D-01, 1.9D-01, -1.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.990147 1 H pz 38 0.989079 3 H pz @@ -11177,7 +11189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.060274 2 O d 1 Vector 32 Occ=0.000000D+00 E= 2.045972D+00 - MO Center= 1.9D-01, 1.2D-01, 1.7D-14, r^2= 1.6D+00 + MO Center= 1.9D-01, 1.2D-01, 1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.781872 2 O s 13 1.379220 2 O s @@ -11187,27 +11199,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 -0.699604 2 O s 36 0.648869 3 H px Vector 33 Occ=0.000000D+00 E= 2.064184D+00 - MO Center= 3.3D-01, 1.7D-01, -2.6D-13, r^2= 1.4D+00 + MO Center= 3.3D-01, 1.7D-01, 8.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.285970 1 H s 34 -2.285335 3 H s 18 -1.553313 2 O py 8 -1.260833 1 H py 39 0.900493 3 H px 40 -0.892658 3 H py 15 0.846088 2 O py 5 0.770186 1 H py - 37 0.596284 3 H py 17 0.560189 2 O px + 37 0.596284 3 H py 17 0.560190 2 O px Vector 34 Occ=0.000000D+00 E= 2.203191D+00 - MO Center= 3.8D-01, 1.9D-01, -4.8D-13, r^2= 1.4D+00 + MO Center= 3.8D-01, 1.9D-01, -1.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.742052 2 O s 11 -1.506772 2 O s 13 1.146236 2 O s 2 -0.809917 1 H s - 34 -0.798452 3 H s 36 -0.746222 3 H px + 34 -0.798453 3 H s 36 -0.746222 3 H px 8 0.682668 1 H py 10 -0.662970 2 O s 5 -0.652585 1 H py 39 0.626914 3 H px Vector 35 Occ=0.000000D+00 E= 2.334078D+00 - MO Center= 1.8D-01, 1.2D-01, 2.0D-13, r^2= 1.7D+00 + MO Center= 1.8D-01, 1.2D-01, -1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.672970 1 H s 34 -4.672733 3 H s @@ -11217,7 +11229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 1.293178 2 O d 2 21 -1.170333 2 O py Vector 36 Occ=0.000000D+00 E= 2.586105D+00 - MO Center= 1.1D-01, 9.6D-02, 4.8D-14, r^2= 1.7D+00 + MO Center= 1.1D-01, 9.6D-02, -2.2D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.737838 2 O s 13 4.548695 2 O s @@ -11227,7 +11239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.012593 2 O d 0 5 0.909446 1 H py Vector 37 Occ=0.000000D+00 E= 3.175599D+00 - MO Center= -1.4D-01, 5.7D-03, -4.4D-12, r^2= 7.6D-01 + MO Center= -1.4D-01, 5.7D-03, 1.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.123159 2 O d 1 31 -0.653795 2 O d 1 @@ -11237,7 +11249,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.105760 1 H pz 38 0.105857 3 H pz Vector 38 Occ=0.000000D+00 E= 3.187325D+00 - MO Center= -1.3D-01, 7.6D-03, 2.0D-12, r^2= 7.8D-01 + MO Center= -1.3D-01, 7.6D-03, -8.2D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.853437 2 O d 2 23 0.706083 2 O d -2 @@ -11247,7 +11259,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.276128 2 O s 20 -0.230270 2 O px Vector 39 Occ=0.000000D+00 E= 3.199760D+00 - MO Center= -9.1D-02, 2.3D-02, -2.3D-13, r^2= 7.6D-01 + MO Center= -9.1D-02, 2.3D-02, -3.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.134025 2 O d -1 29 -0.680279 2 O d -1 @@ -11256,7 +11268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.125818 1 H pz 38 0.125524 3 H pz Vector 40 Occ=0.000000D+00 E= 3.499804D+00 - MO Center= -1.3D-02, 5.1D-02, 3.3D-12, r^2= 8.9D-01 + MO Center= -1.3D-02, 5.1D-02, -4.3D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.622574 2 O s 13 1.700274 2 O s @@ -11266,7 +11278,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.835607 1 H py 36 0.689426 3 H px Vector 41 Occ=0.000000D+00 E= 3.762729D+00 - MO Center= -4.7D-02, 3.9D-02, 2.0D-13, r^2= 8.9D-01 + MO Center= -4.7D-02, 3.9D-02, 4.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.447775 1 H s 34 -2.445140 3 H s @@ -11278,13 +11290,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Multipole analysis of the density --------------------------------- @@ -11299,13 +11311,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 2 0 0 -4.720874 -3.505293 -3.505293 2.289712 2 1 1 0 -0.394328 0.146783 0.146783 -0.687895 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.547284 -3.759860 -3.759860 3.972437 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -5.861680 -2.930840 -2.930840 0.000000 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole @@ -11316,12 +11328,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 0.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess stpr_wrt_fd_dipole: overwrite of existing file./dft_bsse.fd_ddipole - HESSIAN: the two electron contributions are done in 1.3s + HESSIAN: the two electron contributions are done in 0.7s NWChem CPHF Module ------------------ @@ -11337,10 +11349,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 180 + Local filesystem for scratch_dir Integral file = ./dft_bsse.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 57349 + Max. records in memory = 5 Max. records in file = 590460 No. of bits per label = 8 No. of bits per value = 64 @@ -11349,9 +11362,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 10.000000085498 + Grid integrated density: 10.000000085496 Requested integration accuracy: 0.10E-13 - SCF residual: 1.220354026956628E-005 + SCF residual: 1.220262347364953E-005 Iterative solution of linear equations @@ -11360,18 +11373,18 @@ Iterative solution of linear equations Maximum subspace 180 Iterations 50 Convergence 1.0D-04 - Start time 13.7 + Start time 7.9 iter nsub residual time ---- ------ -------- --------- - 1 18 1.55D-01 14.3 - 2 36 8.87D-02 14.9 - 3 54 1.62D-03 15.5 - 4 72 1.16D-04 16.2 - 5 90 4.05D-06 16.8 + 1 18 1.55D-01 8.2 + 2 36 8.87D-02 8.6 + 3 54 1.62D-03 9.0 + 4 72 1.16D-04 9.3 + 5 90 4.05D-06 9.7 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dft_bsse.hess @@ -11387,7 +11400,7 @@ Iterative solution of linear equations d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.3284 [ -1.5775] d_dipole_x/ = 0.0501 [ 0.2408] - d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.1188 [ 0.5706] d_dipole_x/ = 0.0382 [ 0.1833] d_dipole_x/ = -0.0000 [ -0.0000] @@ -11422,14 +11435,14 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.3143 [ 1.5096] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.6282 [ -3.0175] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.3143 [ 1.5094] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] @@ -11447,29 +11460,29 @@ Iterative solution of linear equations ./dft_bsse.hess - + vdW contribution to hessian 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 + 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 - 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 - 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 - 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2220 - 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2220 0.1961 - 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 + 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 + 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 + 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2220 + 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2220 0.1961 + 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 9 10 11 12 13 14 15 16 - 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11493,25 +11506,25 @@ Iterative solution of linear equations 17 18 1 2 3 4 5 6 7 8 - 1 0.0850 0.1303 0.0000 -0.0905 -0.1733 -0.0000 0.0055 0.0430 + 1 0.0850 0.1303 -0.0000 -0.0905 -0.1733 0.0000 0.0055 0.0430 2 0.1303 0.4879 -0.0000 -0.1123 -0.4631 0.0000 -0.0180 -0.0247 - 3 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 - 4 -0.0905 -0.1123 -0.0000 0.4763 -0.0682 0.0000 -0.3818 0.1789 - 5 -0.1733 -0.4631 0.0000 -0.0682 0.6422 0.0000 0.2400 -0.1713 - 6 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 -0.0000 0.0000 - 7 0.0055 -0.0180 0.0000 -0.3818 0.2400 -0.0000 0.3763 -0.2219 - 8 0.0430 -0.0247 -0.0000 0.1789 -0.1713 0.0000 -0.2219 0.1961 - 9 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 + 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 4 -0.0905 -0.1123 0.0000 0.4763 -0.0682 -0.0000 -0.3818 0.1789 + 5 -0.1733 -0.4631 -0.0000 -0.0682 0.6422 -0.0000 0.2400 -0.1713 + 6 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0000 -0.0000 + 7 0.0055 -0.0180 -0.0000 -0.3818 0.2400 0.0000 0.3763 -0.2219 + 8 0.0430 -0.0247 0.0000 0.1789 -0.1713 -0.0000 -0.2219 0.1961 + 9 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 9 10 11 12 13 14 15 16 - 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 18 @@ -11520,7 +11533,7 @@ Iterative solution of linear equations ./dft_bsse.hess - + s6 = 1.00000000000000 vdw to hessian contribution is done @@ -11538,12 +11551,12 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - H 1 3.3738964D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 - O 2 -2.3977574D-01 1.9015441D-02 0.0000000D+00 1.5994910D+01 + H 1 3.3738960D-01 1.7520796D+00 0.0000000D+00 1.0078250D+00 + O 2 -2.3977573D-01 1.9015446D-02 0.0000000D+00 1.5994910D+01 H 3 1.3099394D+00 -9.4855740D-01 0.0000000D+00 1.0078250D+00 bq 4 3.9850194D+00 -3.1821468D+00 0.0000000D+00 0.0000000D+00 - bq 5 3.9027549D+00 -4.2884078D+00 -1.4483382D+00 0.0000000D+00 - bq 6 3.9027549D+00 -4.2884078D+00 1.4483382D+00 0.0000000D+00 + bq 5 3.9027549D+00 -4.2884079D+00 -1.4483382D+00 0.0000000D+00 + bq 6 3.9027549D+00 -4.2884079D+00 1.4483382D+00 0.0000000D+00 -------------------------------------------------------------------------- @@ -11558,13 +11571,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.43725D+01 2 1.29295D+02 4.84085D+02 - 3 8.91731D-12 -1.81500D-10 7.49753D-02 - 4 -2.25442D+01 -2.79676D+01 -7.48631D-11 2.97804D+01 - 5 -4.31740D+01 -1.15351D+02 9.57457D-11 -4.26192D+00 4.01526D+01 - 6 -5.72485D-11 8.40756D-11 -6.11997D-03 1.50817D-12 8.43793D-11 2.51062D-01 - 7 5.46628D+00 -1.78766D+01 2.45412D-10 -9.50874D+01 5.97676D+01 -2.35789D-10 3.73367D+02 - 8 4.26953D+01 -2.45212D+01 -2.75325D-10 4.45611D+01 -4.26695D+01 1.71672D-10 -2.20221D+02 1.94538D+02 - 9 3.09083D-11 -5.73671D-10 -1.43528D-02 -1.88730D-13 1.33740D-10 -2.95864D-02 1.06781D-11 -8.59070D-12 1.68454D-01 + 3 -1.86666D-11 -2.05520D-10 7.49780D-02 + 4 -2.25442D+01 -2.79676D+01 6.00501D-11 2.97804D+01 + 5 -4.31740D+01 -1.15351D+02 -1.15586D-11 -4.26192D+00 4.01526D+01 + 6 9.44541D-12 1.03162D-10 -6.12025D-03 -1.43780D-11 -1.92720D-11 2.51062D-01 + 7 5.46628D+00 -1.78766D+01 -1.85443D-10 -9.50874D+01 5.97676D+01 7.39300D-11 3.73367D+02 + 8 4.26953D+01 -2.45212D+01 1.49855D-10 4.45611D+01 -4.26695D+01 -9.48417D-11 -2.20221D+02 1.94538D+02 + 9 -3.80359D-11 -2.39236D-10 -1.43544D-02 3.29087D-11 4.13525D-11 -2.95864D-02 -9.28396D-11 7.49123D-11 1.68456D-01 10 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 11 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 12 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 @@ -11621,15 +11634,15 @@ Iterative solution of linear equations Frequency 0.00 0.00 0.00 43.67 57.26 65.37 - 1 0.00000 0.00000 0.00000 -0.00000 -0.66464 -0.00000 + 1 0.00000 0.00000 0.00000 0.00000 -0.66464 0.00000 2 0.00000 0.00000 0.00000 0.00000 0.23155 0.00000 - 3 0.00000 0.00000 0.00000 0.98049 -0.00000 0.17555 - 4 0.00000 0.00000 0.00000 -0.00000 -0.00423 -0.00000 + 3 0.00000 0.00000 0.00000 0.98048 0.00000 -0.17557 + 4 0.00000 0.00000 0.00000 0.00000 -0.00423 0.00000 5 0.00000 0.00000 0.00000 0.00000 0.01162 0.00000 - 6 0.00000 0.00000 0.00000 0.01527 -0.00000 -0.07466 + 6 0.00000 0.00000 0.00000 0.01527 0.00000 0.07466 7 0.00000 0.00000 0.00000 0.00000 0.36406 0.00000 8 0.00000 0.00000 0.00000 0.00000 0.60158 0.00000 - 9 0.00000 0.00000 0.00000 0.16487 0.00000 -0.93432 + 9 0.00000 0.00000 0.00000 0.16488 0.00000 0.93432 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11644,15 +11657,15 @@ Iterative solution of linear equations Frequency 72.07 82.98 113.85 1613.31 3765.78 3882.08 - 1 0.22182 -0.00000 0.09417 -0.64482 0.17294 0.21614 + 1 0.22182 0.00000 0.09417 -0.64482 0.17294 0.21614 2 0.07981 0.00000 0.16799 0.20871 0.66156 0.65024 - 3 0.00000 -0.00781 -0.00000 0.00000 0.00000 0.00000 + 3 0.00000 -0.00781 0.00000 0.00000 0.00000 0.00000 4 0.22168 0.00000 -0.08145 0.06370 -0.04660 0.02231 - 5 0.07978 -0.00000 0.22630 0.02295 -0.01607 -0.06341 - 6 0.00000 0.23814 0.00000 -0.00000 0.00000 0.00000 + 5 0.07978 0.00000 0.22630 0.02295 -0.01607 -0.06341 + 6 0.00000 0.23814 0.00000 0.00000 0.00000 0.00000 7 0.22206 0.00000 -0.17950 -0.36419 0.56638 -0.56986 8 0.08026 0.00000 0.06955 -0.57227 -0.40660 0.35531 - 9 0.00000 -0.30348 0.00000 -0.00000 0.00000 0.00000 + 9 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -11679,14 +11692,14 @@ Iterative solution of linear equations 8 0.000 || 0.000 0.000 0.000 9 0.000 || 0.000 0.000 0.000 10 43.674 || -0.000 0.000 1.683 - 11 57.263 || -0.441 1.223 -0.000 - 12 65.374 || -0.000 0.000 -0.920 - 13 72.071 || 0.001 0.001 -0.000 - 14 82.980 || -0.000 0.000 -1.188 + 11 57.264 || -0.441 1.223 0.000 + 12 65.374 || -0.000 0.000 0.920 + 13 72.071 || 0.001 0.001 0.000 + 14 82.980 || 0.000 -0.000 -1.188 15 113.850 || 0.117 -0.324 -0.000 - 16 1613.311 || -1.146 -0.413 -0.000 + 16 1613.311 || -1.146 -0.413 0.000 17 3765.781 || 0.212 0.065 -0.000 - 18 3882.083 || -0.368 1.030 -0.000 + 18 3882.083 || -0.368 1.030 0.000 ---------------------------------------------------------------------------- @@ -11706,9 +11719,9 @@ Iterative solution of linear equations 7 0.000 || 0.000000 0.000 0.000 0.000 8 0.000 || 0.000000 0.000 0.000 0.000 9 0.000 || 0.000000 0.000 0.000 0.000 - 10 43.674 || 0.122757 2.832 119.670 52.940 - 11 57.263 || 0.073210 1.689 71.369 31.572 - 12 65.374 || 0.036687 0.846 35.764 15.821 + 10 43.674 || 0.122760 2.832 119.673 52.941 + 11 57.264 || 0.073210 1.689 71.369 31.572 + 12 65.374 || 0.036684 0.846 35.761 15.820 13 72.071 || 0.000000 0.000 0.000 0.000 14 82.980 || 0.061223 1.412 59.683 26.403 15 113.850 || 0.005155 0.119 5.026 2.223 @@ -11724,7 +11737,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.1714D-33 + Projected Nuclear Hessian trans-rot subspace norm:3.0583D-34 (should be close to zero!) -------------------------------------------------------- @@ -11736,50 +11749,50 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 8.47789D+01 2 1.29582D+02 4.84553D+02 - 3 7.65878D-11 1.09871D-10 3.50122D-01 - 4 -2.27054D+01 -2.79026D+01 -3.93602D-11 2.96928D+01 - 5 -4.33163D+01 -1.15694D+02 -4.59089D-11 -4.26794D+00 3.99279D+01 - 6 -3.51614D-11 2.67450D-11 -1.60976D-01 9.43739D-12 1.25655D-11 8.15846D-02 - 7 5.69107D+00 -1.78157D+01 3.43814D-10 -9.52270D+01 5.97809D+01 -1.29967D-10 3.73513D+02 - 8 4.29257D+01 -2.41303D+01 -1.85149D-10 4.46350D+01 -4.29548D+01 5.30086D-11 -2.20186D+02 1.94860D+02 - 9 6.00533D-11 -3.78481D-10 2.73232D-01 6.48237D-12 2.94251D-11 -1.66077D-01 1.45310D-10 -4.23091D-12 4.30697D-01 - 10 1.60037D-04 -4.38648D-04 -2.36849D-13 -3.95133D-04 4.37376D-04 1.17159D-13 2.44881D-04 -4.16661D-04 -2.21757D-13 1.14208D-06 - 11 4.59971D-05 4.93561D-04 2.70068D-13 2.87216D-04 -4.30518D-04 -1.36045D-13 -1.68165D-04 4.03855D-04 2.79240D-13 -9.31670D-07 - 12 -3.01458D-14 2.04330D-13 -1.32168D-04 2.22227D-14 -4.26314D-14 7.29770D-05 -1.48396D-13 9.18266D-14 -1.71598D-04 8.57425D-17 - 13 -1.05532D-04 -7.45207D-04 -7.63240D-04 -3.70950D-04 6.35335D-04 3.72579D-04 1.34360D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 - 14 6.57455D-05 5.16357D-04 -2.40087D-04 2.85418D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96458D-04 -9.42288D-07 - 15 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 - 16 -1.05532D-04 -7.45207D-04 7.63240D-04 -3.70950D-04 6.35335D-04 -3.72579D-04 1.34360D-04 -6.75533D-04 7.07364D-04 1.28487D-06 - 17 6.57455D-05 5.16357D-04 2.40087D-04 2.85418D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96458D-04 -9.42288D-07 - 18 2.05256D-14 1.55080D-13 9.45654D-05 -1.86018D-14 -3.19779D-14 -3.32579D-05 1.19659D-13 -8.05098D-14 1.86366D-05 -5.57798D-17 + 3 -9.24884D-12 -1.59637D-10 3.50123D-01 + 4 -2.27054D+01 -2.79026D+01 3.58790D-11 2.96928D+01 + 5 -4.33163D+01 -1.15694D+02 5.49688D-12 -4.26794D+00 3.99279D+01 + 6 9.98132D-12 9.45912D-11 -1.60976D-01 -1.46354D-11 -1.08082D-11 8.15846D-02 + 7 5.69107D+00 -1.78157D+01 -1.43601D-10 -9.52270D+01 5.97809D+01 5.93949D-11 3.73513D+02 + 8 4.29257D+01 -2.41303D+01 1.52168D-10 4.46350D+01 -4.29548D+01 -6.27412D-11 -2.20186D+02 1.94860D+02 + 9 -4.14735D-11 -2.70624D-10 2.73231D-01 2.67834D-11 4.97341D-11 -1.66077D-01 -1.03255D-10 1.03242D-10 4.30699D-01 + 10 1.60038D-04 -4.38648D-04 9.48634D-15 -3.95133D-04 4.37376D-04 -9.82511D-15 2.44880D-04 -4.16661D-04 3.26269D-14 1.14208D-06 + 11 4.59977D-05 4.93561D-04 -1.51943D-14 2.87216D-04 -4.30518D-04 1.17194D-14 -1.68166D-04 4.03855D-04 -3.19718D-14 -9.31670D-07 + 12 2.13249D-14 1.71705D-13 -1.32168D-04 -3.10806D-14 -1.82704D-14 7.29771D-05 1.06142D-13 -1.00101D-13 -1.71598D-04 -3.06194D-18 + 13 -1.05531D-04 -7.45207D-04 -7.63242D-04 -3.70950D-04 6.35335D-04 3.72580D-04 1.34359D-04 -6.75533D-04 -7.07364D-04 1.28487D-06 + 14 6.57460D-05 5.16357D-04 -2.40088D-04 2.85417D-04 -4.45239D-04 1.11379D-04 -1.59947D-04 4.23106D-04 -1.96457D-04 -9.42288D-07 + 15 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 + 16 -1.05531D-04 -7.45207D-04 7.63242D-04 -3.70950D-04 6.35335D-04 -3.72580D-04 1.34359D-04 -6.75533D-04 7.07364D-04 1.28487D-06 + 17 6.57460D-05 5.16357D-04 2.40088D-04 2.85417D-04 -4.45239D-04 -1.11379D-04 -1.59947D-04 4.23106D-04 1.96457D-04 -9.42288D-07 + 18 6.73235D-15 -1.04510D-15 9.45663D-05 8.62319D-15 -1.01875D-14 -3.32579D-05 -3.68198D-14 4.13828D-14 1.86357D-05 -3.18634D-18 11 12 13 14 15 16 17 18 ----- ----- ----- ----- ----- 11 8.54137D-07 - 12 -1.32967D-16 7.71813D-08 + 12 1.19167D-18 7.71815D-08 13 -1.15647D-06 3.13656D-07 3.39492D-06 - 14 8.70854D-07 1.01149D-07 -6.68982D-07 1.06406D-06 - 15 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 - 16 -1.15647D-06 -3.13656D-07 -7.98573D-08 -1.69938D-06 1.78543D-07 3.39492D-06 - 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13621D-07 6.19506D-08 -6.68982D-07 1.06406D-06 - 18 5.48465D-17 -1.78928D-08 -1.78543D-07 -6.19506D-08 3.95670D-08 1.78543D-07 6.19506D-08 3.95670D-08 + 14 8.70854D-07 1.01149D-07 -6.68981D-07 1.06406D-06 + 15 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 + 16 -1.15647D-06 -3.13656D-07 -7.98580D-08 -1.69938D-06 1.78543D-07 3.39492D-06 + 17 8.70854D-07 -1.01149D-07 -1.69938D-06 7.13620D-07 6.19514D-08 -6.68981D-07 1.06406D-06 + 18 1.63039D-19 -1.78928D-08 -1.78543D-07 -6.19514D-08 3.95677D-08 1.78543D-07 6.19514D-08 3.95677D-08 center of mass -------------- - x = -0.12076093 y = 0.06185038 z = 0.00000000 + x = -0.12076092 y = 0.06185039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.937490491787 0.594921596504 0.000000000000 - 0.594921596504 2.501025276711 0.000000000000 - 0.000000000000 0.000000000000 6.438515768498 + 3.937490589162 0.594921672077 0.000000000000 + 0.594921672077 2.501025239633 0.000000000000 + 0.000000000000 0.000000000000 6.438515828795 Rotational Constants -------------------- - A= 26.326999 cm-1 ( 37.877832 K) - B= 14.499487 cm-1 ( 20.861062 K) - C= 9.350008 cm-1 ( 13.452276 K) + A= 26.327000 cm-1 ( 37.877833 K) + B= 14.499487 cm-1 ( 20.861061 K) + C= 9.350008 cm-1 ( 13.452275 K) Temperature = 298.15K @@ -11808,72 +11821,72 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 - 1 -0.00000 -0.00000 0.00000 -0.00059 0.00120 -0.00059 - 2 0.00000 -0.00000 0.00000 -0.00143 -0.00030 -0.00143 - 3 -0.00357 -0.00020 0.00020 0.00523 -0.00000 -0.00523 - 4 -0.00000 -0.00000 -0.00000 -0.00041 0.00083 -0.00041 - 5 0.00000 -0.00000 0.00000 -0.00149 -0.00018 -0.00149 - 6 -0.00274 0.00021 -0.00021 0.00365 0.00000 -0.00365 - 7 0.00000 0.00000 -0.00000 -0.00031 0.00063 -0.00031 - 8 0.00000 0.00000 -0.00000 -0.00133 -0.00050 -0.00133 - 9 -0.00234 0.00041 -0.00041 0.00275 -0.00000 -0.00275 - 10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 - 11 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 -0.00000 - 12 -0.00316 -0.00000 0.00000 -0.00000 0.00000 0.00000 - 13 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 - 14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00316 - 15 0.00000 -0.00000 -0.00316 0.00000 -0.00000 0.00000 - 16 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 - 17 0.00000 0.00000 -0.00000 -0.00316 0.00000 0.00000 - 18 0.00000 0.00316 0.00000 -0.00000 -0.00000 -0.00000 + 1 0.01713 -0.00000 -0.00000 -0.00000 -0.00696 -0.00059 + 2 0.01019 0.00000 0.00000 -0.00000 -0.00508 -0.00143 + 3 -0.00000 -0.00357 0.00020 -0.00020 -0.00399 0.00523 + 4 0.01222 -0.00000 -0.00000 -0.00000 -0.00451 -0.00041 + 5 0.01182 0.00000 0.00000 -0.00000 -0.00590 -0.00149 + 6 0.00000 -0.00274 -0.00021 0.00021 -0.00460 0.00365 + 7 0.00948 0.00000 -0.00000 0.00000 -0.00315 -0.00031 + 8 0.00743 0.00000 0.00000 0.00000 -0.00371 -0.00133 + 9 -0.00000 -0.00234 -0.00041 0.00041 -0.00289 0.00275 + 10 0.00315 0.00000 0.00000 -0.00000 0.00001 0.00000 + 11 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 + 12 0.00000 -0.00316 0.00000 -0.00000 0.00000 -0.00000 + 13 -0.00000 -0.00000 -0.00000 0.00000 0.00316 0.00000 + 14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 15 -0.00000 0.00000 -0.00316 -0.00000 0.00000 0.00000 + 16 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 + 17 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00316 + 18 -0.00000 0.00000 0.00000 0.00316 0.00000 -0.00000 7 8 9 10 11 12 P.Frequency 0.00 0.00 0.00 0.64 1.06 31.44 - 1 -0.00696 0.01713 -0.00696 0.23396 0.00000 -0.46486 - 2 -0.00508 0.01019 -0.00508 0.14669 0.00000 0.24218 - 3 -0.00399 -0.00000 0.00399 0.00000 -0.29422 0.00000 - 4 -0.00451 0.01222 -0.00451 0.16304 0.00000 -0.12807 - 5 -0.00590 0.01182 -0.00589 0.17031 0.00000 0.12990 - 6 -0.00460 0.00000 0.00460 0.00000 -0.23468 0.00000 - 7 -0.00315 0.00948 -0.00314 0.12347 0.00000 0.05983 - 8 -0.00371 0.00743 -0.00370 0.10693 0.00000 0.43103 - 9 -0.00289 -0.00000 0.00290 0.00000 -0.17391 0.00000 - 10 0.00001 0.00315 0.00001 -0.00023 0.00000 0.00001 - 11 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 + 1 0.00120 -0.00059 -0.00696 0.23396 0.00000 -0.46486 + 2 -0.00030 -0.00143 -0.00508 0.14669 0.00000 0.24218 + 3 -0.00000 -0.00523 0.00399 0.00000 -0.29422 0.00000 + 4 0.00083 -0.00041 -0.00451 0.16304 0.00000 -0.12807 + 5 -0.00018 -0.00149 -0.00589 0.17031 0.00000 0.12990 + 6 0.00000 -0.00365 0.00460 0.00000 -0.23468 0.00000 + 7 0.00063 -0.00031 -0.00314 0.12347 0.00000 0.05983 + 8 -0.00050 -0.00133 -0.00370 0.10693 0.00000 0.43102 + 9 -0.00000 -0.00275 0.00290 0.00000 -0.17391 -0.00000 + 10 -0.00000 0.00000 0.00001 -0.00023 0.00000 0.00001 + 11 -0.00316 -0.00000 0.00000 0.00001 -0.00000 -0.00001 12 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 - 13 0.00316 -0.00000 -0.00000 0.00010 -0.00006 0.00001 - 14 -0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00001 - 15 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 13 0.00000 -0.00000 -0.00000 0.00010 -0.00006 0.00001 + 14 0.00000 -0.00316 -0.00000 -0.00002 0.00005 -0.00001 + 15 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 16 0.00000 -0.00000 0.00316 0.00010 0.00006 0.00001 17 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00001 - 18 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 18 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 13 14 15 16 17 18 P.Frequency 55.26 95.18 140.48 1617.54 3766.70 3884.41 1 0.00000 -0.47819 -0.00000 -0.64455 0.17206 0.21746 - 2 0.00000 0.08832 0.00000 0.20967 0.65709 0.65451 - 3 -0.72181 -0.00000 -0.62013 -0.00000 0.00000 0.00000 + 2 0.00000 0.08832 -0.00000 0.20967 0.65709 0.65451 + 3 -0.72181 -0.00000 0.62013 -0.00000 -0.00000 0.00000 4 0.00000 0.11242 -0.00000 0.06351 -0.04678 0.02203 - 5 0.00000 -0.10778 0.00000 0.02291 -0.01567 -0.06357 - 6 0.02531 -0.00000 0.08202 0.00000 -0.00000 -0.00000 - 7 0.00000 0.44183 0.00000 -0.36435 0.57045 -0.56562 + 5 0.00000 -0.10778 -0.00000 0.02291 -0.01567 -0.06357 + 6 0.02531 -0.00000 -0.08202 0.00000 0.00000 -0.00000 + 7 0.00000 0.44183 -0.00000 -0.36435 0.57045 -0.56562 8 0.00000 0.41902 0.00000 -0.57248 -0.40844 0.35327 - 9 0.67901 -0.00000 -0.70774 -0.00000 -0.00000 0.00000 - 10 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 + 9 0.67901 -0.00000 0.70774 -0.00000 -0.00000 0.00000 + 10 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 11 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 12 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - 13 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 - 14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 - 15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 - 16 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 - 17 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 - 18 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 12 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 + 13 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 + 14 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + 16 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 + 17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 18 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 @@ -11881,24 +11894,24 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.000 0.000 -0.001 - 2 0.000 || -0.000 0.000 -0.000 + 1 -0.000 || 0.003 -0.009 -0.000 + 2 -0.000 || -0.000 0.000 -0.001 3 0.000 || 0.000 -0.000 0.000 - 4 0.000 || -0.000 0.000 0.001 - 5 0.000 || 0.000 -0.001 -0.000 - 6 0.000 || -0.000 0.000 -0.001 - 7 0.000 || -0.002 0.005 0.003 - 8 0.000 || 0.003 -0.009 -0.000 + 4 0.000 || -0.000 0.000 -0.000 + 5 0.000 || -0.002 0.005 0.003 + 6 0.000 || -0.000 0.000 0.001 + 7 0.000 || 0.000 -0.001 -0.000 + 8 0.000 || -0.000 0.000 -0.001 9 0.000 || -0.002 0.005 -0.003 10 0.642 || 0.047 -0.131 0.000 11 1.056 || 0.000 -0.000 0.001 - 12 31.436 || -0.225 0.624 0.000 - 13 55.264 || -0.000 -0.000 -0.141 + 12 31.436 || -0.225 0.624 -0.000 + 13 55.265 || -0.000 0.000 -0.141 14 95.183 || -0.394 1.092 -0.000 - 15 140.476 || -0.000 0.000 -2.252 - 16 1617.540 || -1.146 -0.413 -0.000 + 15 140.476 || -0.000 0.000 2.252 + 16 1617.540 || -1.146 -0.413 0.000 17 3766.699 || 0.215 0.059 -0.000 - 18 3884.406 || -0.367 1.031 -0.000 + 18 3884.405 || -0.367 1.031 0.000 ---------------------------------------------------------------------------- @@ -11909,31 +11922,31 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 0.000 - 2 0.000 || 0.000000 0.000 0.000 0.000 + 1 -0.000 || 0.000004 0.000 0.004 0.002 + 2 -0.000 || 0.000000 0.000 0.000 0.000 3 0.000 || 0.000000 0.000 0.000 0.000 4 0.000 || 0.000000 0.000 0.000 0.000 - 5 0.000 || 0.000000 0.000 0.000 0.000 + 5 0.000 || 0.000002 0.000 0.001 0.001 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 0.000 || 0.000002 0.000 0.001 0.001 - 8 0.000 || 0.000004 0.000 0.004 0.002 + 7 0.000 || 0.000000 0.000 0.000 0.000 + 8 0.000 || 0.000000 0.000 0.000 0.000 9 0.000 || 0.000002 0.000 0.001 0.001 10 0.642 || 0.000842 0.019 0.821 0.363 11 1.056 || 0.000000 0.000 0.000 0.000 12 31.436 || 0.019079 0.440 18.599 8.228 - 13 55.264 || 0.000863 0.020 0.841 0.372 - 14 95.183 || 0.058377 1.347 56.909 25.176 + 13 55.265 || 0.000863 0.020 0.841 0.372 + 14 95.183 || 0.058378 1.347 56.909 25.176 15 140.476 || 0.219803 5.071 214.275 94.791 16 1617.540 || 0.064335 1.484 62.717 27.745 17 3766.699 || 0.002158 0.050 2.104 0.931 - 18 3884.406 || 0.051920 1.198 50.614 22.391 + 18 3884.405 || 0.051920 1.198 50.614 22.391 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 4.8s wall: 5.6s + Task times cpu: 3.2s wall: 3.2s NWChem Input Module @@ -11945,17 +11958,6 @@ Iterative solution of linear equations No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 3788 3788 1.95e+05 2.85e+04 9.85e+04 679 0 5918 -number of processes/call 1.13e+00 1.81e+00 1.25e+00 0.00e+00 0.00e+00 -bytes total: 2.04e+08 3.34e+07 1.26e+08 4.80e+02 0.00e+00 4.73e+04 -bytes remote: 1.08e+07 4.50e+06 4.11e+07 -9.60e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1028016 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -11964,11 +11966,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 55 + maximum number of blocks 26 62 current total bytes 0 0 - maximum total bytes 4116128 80203912 - maximum total K-bytes 4117 80204 - maximum total M-bytes 5 81 + maximum total bytes 3821240 80203928 + maximum total K-bytes 3822 80204 + maximum total M-bytes 4 81 CITATION @@ -11976,33 +11978,53 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 14.7s wall: 16.9s + Total times cpu: 9.8s wall: 9.8s diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out index 50bca86435..dd0b24e5ea 100644 --- a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out +++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -8,7 +8,8 @@ echo start w_dim_s22 #S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82 #DOI:10.1021/ct300715s Supp. inform. Table S7 -# +#627.5*(152.887640305943-76.439682992521-76.4399284507)=5.04 + geometry dimer O -1.551007 -0.114520 0.000000 H -1.934259 0.762503 0.000000 @@ -42,27 +43,24 @@ end dft xc wb97x-d3 -# convergence energy 1d-9 noprint "final vectors analysis" multipole end set geometry dimer -dft -vectors input atomic -end + +dft;vectors input atomic;end task dft set geometry w1@dimg_b -dft -vectors input atomic -end +dft;vectors input atomic;end task dft set geometry w2@dimg_b +dft;vectors input atomic;end task dft ================================================================================ @@ -70,26 +68,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -102,25 +100,24 @@ task dft Energy Sciences, and the Office of Advanced Scientific Computing. - NPNPNP 3 Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Wed Jun 9 14:05:00 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Tue Jan 27 00:47:49 2026 - compiled = Wed_Jun_09_13:58:46_2021 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2549-g9f062ecb1 - ga revision = v5.7.2-396-gda7a53ff - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw prefix = w_dim_s22. data base = ./w_dim_s22.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -128,27 +125,27 @@ task dft Memory information ------------------ - heap = 48716013 doubles = 371.7 Mbytes - stack = 48716011 doubles = 371.7 Mbytes - global = 27837724 doubles = 212.4 Mbytes (distinct from heap & stack) - total = 125269748 doubles = 955.7 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "dimer" by 1.889725989 (inverse scale = 0.529177249) @@ -159,19 +156,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "dimer" -> "" ---------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06693304 1.51516876 0.00000000 @@ -180,13 +177,13 @@ task dft 4 O 8.0000 0.06473816 -1.39227032 0.00000000 5 H 1.0000 -0.43092185 -1.70611763 -0.75856100 6 H 1.0000 -0.43092185 -1.70611763 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6628506524 @@ -195,26 +192,26 @@ task dft X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -230,8 +227,8 @@ task dft 11 Torsion 1 3 4 5 56.77574 12 Torsion 1 3 4 6 -56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -242,7 +239,7 @@ task dft O 0.06473816 -1.39227032 0.00000000 H -0.43092185 -1.70611763 -0.75856100 H -0.43092185 -1.70611763 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -281,19 +278,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w1@dimg_b" -> " " ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.10727929 -0.04872150 0.00000000 @@ -302,13 +299,13 @@ task dft 4 bqO 0.0000 0.34064112 2.82702303 0.00000000 5 bqH 0.0000 -0.11784063 3.19304689 -0.75856100 6 bqH 0.0000 -0.11784063 3.19304689 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1638308457 @@ -316,27 +313,27 @@ task dft ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -352,8 +349,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -364,7 +361,7 @@ task dft bqO 0.34064112 2.82702303 0.00000000 bqH -0.11784063 3.19304689 -0.75856100 bqH -0.11784063 3.19304689 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -427,19 +424,19 @@ task dft auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w2@dimg_b" -> " " ----------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 bqO 0.0000 -0.47083928 -2.93283275 0.00000000 @@ -448,13 +445,13 @@ task dft 4 O 8.0000 0.08877481 -0.07672152 0.00000000 5 H 1.0000 -0.35509926 0.30688607 -0.75856100 6 H 1.0000 -0.35509926 0.30688607 0.75856100 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1780396058 @@ -463,26 +460,26 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95711 @@ -498,8 +495,8 @@ task dft 11 Torsion 1 3 4 5 -56.77574 12 Torsion 1 3 4 6 56.77574 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -510,7 +507,7 @@ task dft O 0.08877481 -0.07672152 0.00000000 H -0.35509926 0.30688607 -0.75856100 H -0.35509926 0.30688607 0.75856100 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -575,11 +572,11 @@ task dft * 6-311++g(3df,3pd) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- bqH @@ -589,21 +586,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + bqO --- Exponent Coefficients @@ -614,35 +611,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -653,35 +650,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -689,21 +686,21 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -730,13 +727,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -748,28 +745,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -782,7 +779,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -795,9 +792,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -816,12 +813,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000530605768 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.55484409 - + Non-variational initial energy ------------------------------ @@ -830,68 +827,69 @@ task dft 2-e energy = 91.395761 HOMO = -0.481725 LUMO = 0.006239 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a' 18 a" 19 a' 20 a" - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148626 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29156205 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077824 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8175842204 -1.89D+02 4.05D-03 7.89D-01 6.1 - d= 0,ls=0.0,diis 2 -152.8447542231 -2.72D-02 1.77D-03 5.49D-01 11.8 - d= 0,ls=0.0,diis 3 -152.8863763826 -4.16D-02 3.70D-04 1.63D-02 17.8 - d= 0,ls=0.0,diis 4 -152.8876200218 -1.24D-03 7.23D-05 1.72D-04 23.8 - d= 0,ls=0.0,diis 5 -152.8876376722 -1.77D-05 2.82D-05 1.98D-05 29.8 + d= 0,ls=0.0,diis 1 -152.8175805445 -1.89D+02 4.05D-03 7.89D-01 2.7 + d= 0,ls=0.0,diis 2 -152.8447484792 -2.72D-02 1.77D-03 5.49D-01 5.1 + d= 0,ls=0.0,diis 3 -152.8863695696 -4.16D-02 3.70D-04 1.63D-02 7.7 + d= 0,ls=0.0,diis 4 -152.8876132400 -1.24D-03 7.22D-05 1.72D-04 10.2 + d= 0,ls=0.0,diis 5 -152.8876308920 -1.77D-05 2.81D-05 1.98D-05 12.7 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8876396126 -1.94D-06 1.31D-05 6.62D-06 36.0 - d= 0,ls=0.0,diis 7 -152.8876403059 -6.93D-07 2.94D-06 6.27D-08 42.2 + d= 0,ls=0.0,diis 6 -152.8876328350 -1.94D-06 1.31D-05 6.62D-06 15.3 + d= 0,ls=0.0,diis 7 -152.8876335291 -6.94D-07 2.93D-06 6.27D-08 17.8 - Total DFT energy = -152.887640305943 - One electron energy = -282.680027430384 - Coulomb energy = 111.771689313953 - Exchange-Corr. energy = -18.641622236194 + Total DFT energy = -152.887633529072 + One electron energy = -282.680052421629 + Coulomb energy = 111.771723272131 + Exchange-Corr. energy = -18.641624426257 Nuclear repulsion energy = 36.662850652450 Dispersion correction = -0.000530605768 - Numeric. integr. density = 20.000006346784 - - Total iterative time = 41.6s + Numeric. integr. density = 19.999996948124 + Total iterative time = 17.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -903,18 +901,18 @@ task dft 0.000000000000 8.417755587399 0.000000000000 0.000000000000 0.000000000000 280.691704373237 - Task times cpu: 42.1s wall: 42.1s - - + Task times cpu: 17.6s wall: 17.6s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -929,13 +927,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -947,28 +945,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -983,7 +981,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -996,9 +994,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1017,12 +1015,12 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001279146 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.77742205 - + Non-variational initial energy ------------------------------ @@ -1031,65 +1029,66 @@ task dft 2-e energy = 36.560991 HOMO = -0.481697 LUMO = 0.013650 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' - - Time after variat. SCF: 42.5 - Time prior to 1st pass: 42.5 + + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29155693 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077576 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4006233488 -8.56D+01 3.24D-03 4.28D-01 47.6 - d= 0,ls=0.0,diis 2 -76.4135698492 -1.29D-02 1.43D-03 3.29D-01 52.7 - d= 0,ls=0.0,diis 3 -76.4390448247 -2.55D-02 2.96D-04 8.26D-03 58.4 - d= 0,ls=0.0,diis 4 -76.4396725238 -6.28D-04 5.65D-05 9.19D-05 64.1 - d= 0,ls=0.0,diis 5 -76.4396823097 -9.79D-06 2.57D-05 2.13D-06 69.8 - d= 0,ls=0.0,diis 6 -76.4396829925 -6.83D-07 5.04D-06 8.08D-08 75.6 + d= 0,ls=0.0,diis 1 -76.4006210237 -8.56D+01 3.24D-03 4.28D-01 20.0 + d= 0,ls=0.0,diis 2 -76.4135673071 -1.29D-02 1.43D-03 3.29D-01 22.1 + d= 0,ls=0.0,diis 3 -76.4390425655 -2.55D-02 2.96D-04 8.26D-03 24.4 + d= 0,ls=0.0,diis 4 -76.4396702288 -6.28D-04 5.65D-05 9.19D-05 26.7 + d= 0,ls=0.0,diis 5 -76.4396800146 -9.79D-06 2.56D-05 2.13D-06 29.1 + d= 0,ls=0.0,diis 6 -76.4396806975 -6.83D-07 5.04D-06 8.08D-08 31.4 - Total DFT energy = -76.439682992521 - One electron energy = -123.003443405437 - Coulomb energy = 46.713717755944 - Exchange-Corr. energy = -9.313786909628 + Total DFT energy = -76.439680697464 + One electron energy = -123.003438043882 + Coulomb energy = 46.713712003687 + Exchange-Corr. energy = -9.313784223869 Nuclear repulsion energy = 9.163830845746 Dispersion correction = -0.000001279146 - Numeric. integr. density = 10.000003070304 - - Total iterative time = 33.1s + Numeric. integr. density = 9.999998930556 + Total iterative time = 13.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1101,18 +1100,18 @@ task dft 0.704291596138 2.524921140344 0.000000000000 0.000000000000 0.000000000000 6.361223139467 - Task times cpu: 33.4s wall: 33.4s - - + Task times cpu: 13.6s wall: 13.6s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1127,13 +1126,13 @@ task dft Symmetry analysis of basis -------------------------- - + a' 96 a" 54 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1145,28 +1144,28 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 150 number of shells: 58 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- wb97x-d3 Method XC Functional Hartree-Fock (Exact) Exchange 1.000 wb97x-d3 Exchange Functional 1.000 wb97x-d3 Correlation Functional 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.20 Beta : 0.80 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -1181,7 +1180,7 @@ task dft Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1194,9 +1193,9 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1215,76 +1214,80 @@ task dft sr8 scale factor : 1.094000000000 vdW contrib : -0.000001276465 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.77742205 + + Non-variational initial energy + ------------------------------ - Loading old vectors from job with title : - - - - + Total energy = -75.936629 + 1-e energy = -121.681313 + 2-e energy = 36.566644 + HOMO = -0.482277 + LUMO = 0.014940 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" + + 1 a' 2 a' 3 a" 4 a' 5 a' 6 a' 7 a' 8 a" 9 a' 10 a' - 11 a' 12 a' 13 a" 14 a' 15 a' - - Time after variat. SCF: 75.7 - Time prior to 1st pass: 75.7 + 11 a' 12 a" 13 a' 14 a' 15 a" + + Time after variat. SCF: 31.6 + Time prior to 1st pass: 31.6 + Local filesystem for scratch_dir Grid_pts file = ./w_dim_s22.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 14 Max. recs in file = 337750284 + Max. records in memory = 11 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 29.16 29155957 - Stack Space remaining (MW): 48.72 48715068 + Heap Space remaining (MW): 26.08 26077576 + Stack Space remaining (MW): 26.21 26213452 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 104.6853366405 9.55D+01 4.89D-02 1.50D+04 81.8 - Grid integrated density: 10.000016901817 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -61.9577146126 -1.67D+02 3.09D-01 2.85D+02 89.1 - d= 0,ls=0.0,diis 3 -63.7110458580 -1.75D+00 3.07D-01 3.29D+01 96.0 - d= 0,ls=0.0,diis 4 -73.0457622037 -9.33D+00 1.06D-02 4.68D+01 101.9 - d= 0,ls=0.0,diis 5 -75.6664395511 -2.62D+00 4.86D-03 8.59D+00 108.2 - d= 0,ls=0.0,diis 6 -76.3924099871 -7.26D-01 2.99D-03 3.97D-01 114.3 - d= 0,ls=0.0,diis 7 -76.4386281909 -4.62D-02 6.68D-04 1.44D-02 120.2 - d= 0,ls=0.0,diis 8 -76.4398791046 -1.25D-03 1.54D-04 3.57D-04 126.0 - d= 0,ls=0.0,diis 9 -76.4399264871 -4.74D-05 2.78D-05 1.54D-05 131.9 - d= 0,ls=0.0,diis 10 -76.4399284507 -1.96D-06 8.25D-06 6.73D-07 137.9 - d= 0,ls=0.0,diis 11 -76.4399285509 -1.00D-07 8.14D-07 7.94D-09 143.7 + d= 0,ls=0.0,diis 1 -76.4009279668 -8.56D+01 3.04D-03 4.28D-01 33.6 + d= 0,ls=0.0,diis 2 -76.4138915450 -1.30D-02 1.28D-03 3.28D-01 35.8 + d= 0,ls=0.0,diis 3 -76.4392925945 -2.54D-02 2.35D-04 8.20D-03 38.2 + d= 0,ls=0.0,diis 4 -76.4399160754 -6.23D-04 4.63D-05 9.14D-05 40.5 + d= 0,ls=0.0,diis 5 -76.4399258485 -9.77D-06 1.95D-05 2.15D-06 42.9 + d= 0,ls=0.0,diis 6 -76.4399265341 -6.86D-07 4.12D-06 8.30D-08 45.3 - Total DFT energy = -76.439928550939 - One electron energy = -123.030262902632 - Coulomb energy = 46.727809986040 - Exchange-Corr. energy = -9.315513963651 + Total DFT energy = -76.439926534090 + One electron energy = -123.030124801810 + Coulomb energy = 46.727658755223 + Exchange-Corr. energy = -9.315498816808 Nuclear repulsion energy = 9.178039605769 Dispersion correction = -0.000001276465 - Numeric. integr. density = 10.000002625243 - - Total iterative time = 68.0s + Numeric. integr. density = 9.999999670045 + Total iterative time = 13.7s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - + center of mass -------------- @@ -1296,65 +1299,48 @@ task dft 1.088464700340 5.401312141642 0.000000000000 0.000000000000 0.000000000000 2.200147089833 - Task times cpu: 68.1s wall: 68.1s - - + Task times cpu: 13.9s wall: 13.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 752 722 6.51e+04 4507 3.75e+04 0 0 5520 -number of processes/call 1.05e+14 1.22e+15 4.24e+13 0.00e+00 0.00e+00 -bytes total: 4.20e+08 9.53e+07 2.36e+08 0.00e+00 0.00e+00 4.42e+04 -bytes remote: 1.77e+07 7.01e+06 1.24e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 6480000 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 87, address 0x7fc035403328: - type of elements: double precision - number of elements: 19386343 - address of client space: 0x7fc035403380 - index for client space: 17557368179417 - total number of bytes: 155090840 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 19 58 - current total bytes 155090840 0 - maximum total bytes 156479704 22516408 - maximum total K-bytes 156480 22517 - maximum total M-bytes 157 23 - - + current number of blocks 0 0 + maximum number of blocks 18 62 + current total bytes 0 0 + maximum total bytes 1093840 22516424 + maximum total K-bytes 1094 22517 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, @@ -1363,34 +1349,35 @@ MA usage statistics: R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 143.8s wall: 143.8s + Total times cpu: 45.3s wall: 45.3s diff --git a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out index 9cc5a8e663..e288c324fe 100644 --- a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out +++ b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out @@ -1,5 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -36,26 +37,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -71,21 +72,21 @@ task dft property Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-cache1/bin/LINUX64/nwchem - date = Thu Jul 1 11:20:13 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 23:16:00 2026 - compiled = Thu_Jul_01_11:01:47_2021 - source = /data/edo/nwchem/nwchem-cache1 - nwchem branch = 7.0.0 - nwchem revision = fe2d80d29e - ga revision = 5.8.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw prefix = libxc-h2o-camb3lyp-pol. data base = ./libxc-h2o-camb3lyp-pol.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -93,27 +94,27 @@ task dft property Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -123,27 +124,27 @@ task dft property ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11726921 2 H 1.0000 0.75698224 0.00000000 -0.46907685 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1920946687 @@ -152,33 +153,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95751 2 Stretch 1 3 0.95751 3 Bend 2 1 3 104.47845 - - + + XYZ format geometry ------------------- 3 @@ -186,7 +187,7 @@ task dft property O 0.00000000 0.00000000 0.11726921 H 0.75698224 0.00000000 -0.46907685 H -0.75698224 0.00000000 -0.46907685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -221,11 +222,11 @@ task dft property * aug-cc-pvdz on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -240,7 +241,7 @@ task dft property 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -249,23 +250,23 @@ task dft property 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -273,15 +274,15 @@ task dft property 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -304,15 +305,15 @@ task dft property Symmetry analysis of basis -------------------------- - + a1 18 a2 4 b1 12 b2 7 - + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -331,20 +332,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -353,11 +354,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -372,7 +373,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -381,12 +382,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -395,409 +396,410 @@ task dft property 2-e energy = 36.525787 HOMO = -0.482989 LUMO = 0.012026 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 a1 - + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = ********* + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.62 6618458 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 26.15 26152124 + Stack Space remaining (MW): 26.21 26214044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3784625419 -8.56D+01 1.55D-02 3.56D-01 0.5 - d= 0,ls=0.0,diis 2 -76.3797246803 -1.26D-03 5.94D-03 4.12D-01 0.8 - d= 0,ls=0.0,diis 3 -76.4157473024 -3.60D-02 7.56D-04 5.59D-03 1.1 - d= 0,ls=0.0,diis 4 -76.4162620157 -5.15D-04 1.33D-04 8.45D-05 1.4 - d= 0,ls=0.0,diis 5 -76.4162711751 -9.16D-06 3.25D-05 9.61D-07 1.6 - d= 0,ls=0.0,diis 6 -76.4162714189 -2.44D-07 4.27D-06 9.15D-09 1.9 + d= 0,ls=0.0,diis 1 -76.3784640248 -8.56D+01 1.55D-02 3.56D-01 0.3 + d= 0,ls=0.0,diis 2 -76.3797263375 -1.26D-03 5.94D-03 4.12D-01 0.3 + d= 0,ls=0.0,diis 3 -76.4157485465 -3.60D-02 7.56D-04 5.59D-03 0.4 + d= 0,ls=0.0,diis 4 -76.4162632617 -5.15D-04 1.33D-04 8.45D-05 0.4 + d= 0,ls=0.0,diis 5 -76.4162724213 -9.16D-06 3.25D-05 9.61D-07 0.4 + d= 0,ls=0.0,diis 6 -76.4162726651 -2.44D-07 4.27D-06 9.15D-09 0.5 - Total DFT energy = -76.416271418903 - One electron energy = -122.945024818037 - Coulomb energy = 46.631904261408 - Exchange-Corr. energy = -9.295245530930 + Total DFT energy = -76.416272665118 + One electron energy = -122.945030806398 + Coulomb energy = 46.631910862202 + Exchange-Corr. energy = -9.295247389579 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 9.999999202674 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000001827785 + Total iterative time = 0.3s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 Symmetry=a1 - MO Center= 6.4D-18, 2.7D-22, 1.2D-01, r^2= 1.5D-02 + MO Center= 5.8D-19, 2.7D-22, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103974D+00 Symmetry=a1 - MO Center= 1.7D-16, 5.5D-18, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103975D+00 Symmetry=a1 + MO Center= -1.1D-17, 7.2D-33, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447603 1 O s 3 0.344781 1 O s + 2 0.447604 1 O s 3 0.344780 1 O s 24 0.216693 2 H s 33 0.216693 3 H s - 7 -0.110366 1 O pz 4 0.058715 1 O s + 7 -0.110367 1 O pz 4 0.058714 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096250D-01 Symmetry=b1 - MO Center= -1.7D-16, 1.9D-31, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096255D-01 Symmetry=b1 + MO Center= -2.4D-16, -5.5D-18, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s 8 0.143761 1 O px + 5 0.517740 1 O px 24 0.361346 2 H s + 33 -0.361346 3 H s 8 0.143761 1 O px 25 0.143430 2 H s 34 -0.143430 3 H s - 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 22 -0.043687 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682979D-01 Symmetry=a1 - MO Center= -8.1D-18, 1.8D-31, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682977D-01 Symmetry=a1 + MO Center= -6.1D-16, -4.8D-16, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554772 1 O pz 3 0.329946 1 O s - 10 0.293455 1 O pz 24 -0.207011 2 H s - 33 -0.207011 3 H s 2 0.164672 1 O s - 4 0.118299 1 O s 25 -0.074988 2 H s - 34 -0.074988 3 H s 13 0.047161 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922863D-01 Symmetry=b2 - MO Center= -1.2D-16, 7.2D-17, 7.2D-02, r^2= 7.2D-01 + 7 0.554772 1 O pz 3 0.329947 1 O s + 10 0.293455 1 O pz 24 -0.207010 2 H s + 33 -0.207010 3 H s 2 0.164671 1 O s + 4 0.118300 1 O s 25 -0.074989 2 H s + 34 -0.074989 3 H s 13 0.047161 1 O pz + + Vector 5 Occ=2.000000D+00 E=-3.922855D-01 Symmetry=b2 + MO Center= -8.0D-17, 5.6D-18, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634248 1 O py 9 0.416385 1 O py - 12 0.089327 1 O py 31 0.029145 2 H py - 40 0.029145 3 H py 28 0.027306 2 H py + 6 0.634248 1 O py 9 0.416386 1 O py + 12 0.089327 1 O py 31 0.029146 2 H py + 40 0.029146 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.093891D-03 Symmetry=a1 - MO Center= -1.2D-14, -4.5D-17, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.092385D-03 Symmetry=a1 + MO Center= 1.3D-14, 2.3D-15, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886580 1 O s 26 -0.667668 2 H s - 35 -0.667668 3 H s 25 -0.335715 2 H s - 34 -0.335715 3 H s 3 0.244945 1 O s - 10 -0.131107 1 O pz 7 -0.111847 1 O pz - 2 0.100588 1 O s 13 -0.093683 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022307D-02 Symmetry=b1 - MO Center= 1.1D-14, 6.9D-31, -7.7D-01, r^2= 1.4D+01 + 4 0.886675 1 O s 26 -0.667684 2 H s + 35 -0.667684 3 H s 25 -0.335751 2 H s + 34 -0.335751 3 H s 3 0.244955 1 O s + 10 -0.131112 1 O pz 7 -0.111845 1 O pz + 2 0.100586 1 O s 13 -0.093702 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022061D-02 Symmetry=b1 + MO Center= 2.5D-15, 7.4D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698136 2 H s 35 -2.698136 3 H s - 11 -0.651673 1 O px 25 0.471646 2 H s - 34 -0.471646 3 H s 8 -0.151982 1 O px - 5 -0.118694 1 O px 32 0.076003 2 H pz - 41 -0.076003 3 H pz 30 -0.041854 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289031D-01 Symmetry=a1 - MO Center= 6.7D-15, 1.2D-16, 2.2D-01, r^2= 9.1D+00 + 26 2.698202 2 H s 35 -2.698202 3 H s + 11 -0.651747 1 O px 25 0.471721 2 H s + 34 -0.471721 3 H s 8 -0.151994 1 O px + 5 -0.118690 1 O px 32 0.076022 2 H pz + 41 -0.076022 3 H pz 30 -0.041871 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289012D-01 Symmetry=a1 + MO Center= -1.6D-14, 2.9D-17, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837474 1 O s 13 -1.590945 1 O pz - 25 -1.411143 2 H s 34 -1.411143 3 H s - 26 -0.780139 2 H s 35 -0.780139 3 H s - 30 0.331981 2 H px 39 -0.331981 3 H px - 3 0.264767 1 O s 7 0.235903 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512374D-01 Symmetry=b2 - MO Center= -3.6D-15, -2.3D-15, 3.2D-01, r^2= 6.1D+00 + 4 3.837598 1 O s 13 -1.590917 1 O pz + 25 -1.411168 2 H s 34 -1.411168 3 H s + 26 -0.780163 2 H s 35 -0.780163 3 H s + 30 0.331999 2 H px 39 -0.331999 3 H px + 3 0.264769 1 O s 7 0.235904 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512375D-01 Symmetry=b2 + MO Center= 2.8D-17, -2.0D-15, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.357364 1 O py 9 -0.258861 1 O py - 6 -0.224356 1 O py 31 -0.213735 2 H py + 12 1.357365 1 O py 9 -0.258862 1 O py + 6 -0.224357 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645274D-01 Symmetry=a1 - MO Center= 2.2D-16, -3.5D-16, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645262D-01 Symmetry=a1 + MO Center= -2.1D-14, -5.3D-16, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642920 1 O s 13 0.862924 1 O pz - 26 -0.591215 2 H s 35 -0.591215 3 H s - 32 -0.345120 2 H pz 41 -0.345120 3 H pz - 30 0.324963 2 H px 39 -0.324963 3 H px - 2 -0.186487 1 O s 3 -0.181550 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850838D-01 Symmetry=b1 - MO Center= -2.4D-15, 3.4D-29, -4.4D-01, r^2= 1.0D+01 + 4 1.642804 1 O s 13 0.862983 1 O pz + 26 -0.591181 2 H s 35 -0.591181 3 H s + 32 -0.345115 2 H pz 41 -0.345115 3 H pz + 30 0.324952 2 H px 39 -0.324952 3 H px + 2 -0.186484 1 O s 3 -0.181553 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850803D-01 Symmetry=b1 + MO Center= 1.5D-14, 7.1D-30, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808746 2 H s 35 -2.808746 3 H s - 11 -2.394642 1 O px 25 1.738146 2 H s - 34 -1.738146 3 H s 30 -0.594641 2 H px - 39 -0.594641 3 H px 32 0.567444 2 H pz - 41 -0.567444 3 H pz 5 0.294639 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146403D-01 Symmetry=b1 - MO Center= 7.2D-15, 4.7D-16, 2.1D-01, r^2= 4.9D+00 + 26 2.808728 2 H s 35 -2.808728 3 H s + 11 -2.394717 1 O px 25 1.738241 2 H s + 34 -1.738241 3 H s 30 -0.594644 2 H px + 39 -0.594644 3 H px 32 0.567449 2 H pz + 41 -0.567449 3 H pz 5 0.294634 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146399D-01 Symmetry=b1 + MO Center= 2.8D-15, 2.3D-31, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925882 1 O px 25 -1.830914 2 H s - 34 1.830914 3 H s 26 -0.684103 2 H s - 35 0.684103 3 H s 8 0.331758 1 O px - 32 0.222292 2 H pz 41 -0.222292 3 H pz - 24 -0.197575 2 H s 33 0.197575 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626934D-01 Symmetry=a1 - MO Center= -5.5D-15, 3.9D-15, -1.6D-01, r^2= 4.7D+00 + 11 1.925809 1 O px 25 -1.830870 2 H s + 34 1.830870 3 H s 26 -0.683999 2 H s + 35 0.683999 3 H s 8 0.331758 1 O px + 32 0.222306 2 H pz 41 -0.222306 3 H pz + 24 -0.197576 2 H s 33 0.197576 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626930D-01 Symmetry=a1 + MO Center= -2.0D-15, 7.2D-17, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572716 1 O s 25 -2.318721 2 H s - 34 -2.318721 3 H s 13 -0.593199 1 O pz - 32 -0.491126 2 H pz 41 -0.491126 3 H pz - 26 -0.337297 2 H s 35 -0.337297 3 H s - 30 -0.313678 2 H px 39 0.313678 3 H px - - Vector 14 Occ=0.000000D+00 E= 3.163960D-01 Symmetry=a2 - MO Center= 3.6D-15, -2.7D-16, -5.1D-01, r^2= 3.9D+00 + 4 4.572719 1 O s 25 -2.318732 2 H s + 34 -2.318732 3 H s 13 -0.593205 1 O pz + 32 -0.491123 2 H pz 41 -0.491123 3 H pz + 26 -0.337291 2 H s 35 -0.337291 3 H s + 30 -0.313677 2 H px 39 0.313677 3 H px + + Vector 14 Occ=0.000000D+00 E= 3.163959D-01 Symmetry=a2 + MO Center= 7.1D-18, -7.6D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306027D-01 Symmetry=a1 - MO Center= -7.0D-15, -7.8D-16, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306024D-01 Symmetry=a1 + MO Center= -2.8D-15, -2.5D-17, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585521 1 O s 25 -2.367307 2 H s - 34 -2.367307 3 H s 13 -1.912712 1 O pz - 10 -0.720610 1 O pz 32 0.651923 2 H pz - 41 0.651923 3 H pz 30 0.389809 2 H px - 39 -0.389809 3 H px 26 -0.341348 2 H s - + 4 4.585503 1 O s 25 -2.367303 2 H s + 34 -2.367303 3 H s 13 -1.912709 1 O pz + 10 -0.720611 1 O pz 32 0.651923 2 H pz + 41 0.651923 3 H pz 30 0.389813 2 H px + 39 -0.389813 3 H px 26 -0.341343 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603059D-01 Symmetry=b2 - MO Center= -1.3D-17, -6.1D-16, -3.7D-01, r^2= 4.2D+00 + MO Center= 1.7D-15, 9.2D-17, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230605 1 O py 31 -1.181666 2 H py 40 -1.181666 3 H py 9 0.603246 1 O py 6 0.171317 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752100D-01 Symmetry=b1 - MO Center= 2.5D-15, -1.3D-16, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752093D-01 Symmetry=b1 + MO Center= 8.1D-16, 1.5D-16, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189076 1 O px 30 -2.079054 2 H px - 39 -2.079054 3 H px 32 -1.159927 2 H pz - 41 1.159927 3 H pz 26 -0.950362 2 H s - 35 0.950362 3 H s 25 0.871135 2 H s - 34 -0.871135 3 H s 8 0.220144 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478249D-01 Symmetry=a1 - MO Center= 7.6D-15, -4.2D-18, -6.1D-01, r^2= 4.8D+00 + 11 2.189082 1 O px 30 -2.079026 2 H px + 39 -2.079026 3 H px 32 -1.159939 2 H pz + 41 1.159939 3 H pz 26 -0.950354 2 H s + 35 0.950354 3 H s 25 0.871070 2 H s + 34 -0.871070 3 H s 8 0.220158 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478235D-01 Symmetry=a1 + MO Center= 1.0D-12, -1.4D-15, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394446 1 O s 25 -3.023219 2 H s - 34 -3.023219 3 H s 3 2.566242 1 O s - 30 1.304196 2 H px 39 -1.304196 3 H px + 4 5.394412 1 O s 25 -3.023207 2 H s + 34 -3.023207 3 H s 3 2.566242 1 O s + 30 1.304194 2 H px 39 -1.304194 3 H px 32 -1.151884 2 H pz 41 -1.151884 3 H pz - 26 -0.576366 2 H s 35 -0.576366 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676630D-01 Symmetry=b1 - MO Center= -2.1D-14, -1.1D-30, -3.8D-01, r^2= 5.1D+00 + 26 -0.576359 2 H s 35 -0.576359 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676617D-01 Symmetry=b1 + MO Center= -1.1D-12, -7.2D-17, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529926 2 H s 34 -7.529926 3 H s - 30 -3.169692 2 H px 39 -3.169692 3 H px - 11 -2.088585 1 O px 32 1.552645 2 H pz - 41 -1.552645 3 H pz 8 -1.498758 1 O px - 26 1.418512 2 H s 35 -1.418512 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773916D-01 Symmetry=b1 - MO Center= -4.0D-14, -6.7D-17, -1.3D-01, r^2= 3.3D+00 + 25 7.529938 2 H s 34 -7.529938 3 H s + 30 -3.169713 2 H px 39 -3.169713 3 H px + 11 -2.088555 1 O px 32 1.552633 2 H pz + 41 -1.552633 3 H pz 8 -1.498757 1 O px + 26 1.418483 2 H s 35 -1.418483 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773914D-01 Symmetry=b1 + MO Center= 1.3D-14, -3.3D-30, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692637 2 H s 34 -4.692637 3 H s - 11 -1.801881 1 O px 30 -1.110212 2 H px - 39 -1.110212 3 H px 8 -0.724153 1 O px - 22 -0.654193 1 O d 1 26 0.495710 2 H s - 35 -0.495710 3 H s 24 -0.444881 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956311D-01 Symmetry=a1 - MO Center= 3.5D-14, -8.3D-18, -2.6D-01, r^2= 2.9D+00 + 25 4.692611 2 H s 34 -4.692611 3 H s + 11 -1.801865 1 O px 30 -1.110204 2 H px + 39 -1.110204 3 H px 8 -0.724149 1 O px + 22 -0.654193 1 O d 1 26 0.495694 2 H s + 35 -0.495694 3 H s 24 -0.444882 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956309D-01 Symmetry=a1 + MO Center= 1.3D-14, -5.1D-15, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455550 1 O s 25 -3.681438 2 H s - 34 -3.681438 3 H s 13 -1.355012 1 O pz - 3 1.196588 1 O s 23 0.685929 1 O d 2 - 24 0.544422 2 H s 33 0.544422 3 H s - 32 -0.387715 2 H pz 41 -0.387715 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626854D-01 Symmetry=b2 - MO Center= -1.5D-14, -3.4D-16, 4.1D-01, r^2= 2.0D+00 + 4 5.455539 1 O s 25 -3.681435 2 H s + 34 -3.681435 3 H s 13 -1.355010 1 O pz + 3 1.196587 1 O s 23 0.685929 1 O d 2 + 24 0.544423 2 H s 33 0.544423 3 H s + 32 -0.387714 2 H pz 41 -0.387714 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626856D-01 Symmetry=b2 + MO Center= -1.5D-14, -5.9D-15, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.091654 1 O d -1 12 -0.765218 1 O py - 31 0.576384 2 H py 40 0.576384 3 H py - 6 -0.244527 1 O py 9 0.055920 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758164D-01 Symmetry=a1 - MO Center= -4.2D-15, 1.3D-17, 4.1D-01, r^2= 2.0D+00 + 31 0.576385 2 H py 40 0.576385 3 H py + 6 -0.244526 1 O py 9 0.055919 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758166D-01 Symmetry=a1 + MO Center= -9.4D-15, -2.9D-15, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106283 1 O d 0 4 1.090955 1 O s - 25 -0.765840 2 H s 34 -0.765840 3 H s + 21 -1.106283 1 O d 0 4 1.090947 1 O s + 25 -0.765836 2 H s 34 -0.765836 3 H s 32 -0.699537 2 H pz 41 -0.699537 3 H pz - 3 0.638177 1 O s 13 0.499472 1 O pz - 10 -0.176092 1 O pz 7 0.169519 1 O pz - + 3 0.638176 1 O s 13 0.499473 1 O pz + 10 -0.176091 1 O pz 7 0.169518 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 Symmetry=a2 - MO Center= 1.6D-14, -1.4D-15, -1.8D-02, r^2= 2.1D+00 + MO Center= 1.5D-14, -2.1D-15, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222812 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - + Vector 25 Occ=0.000000D+00 E= 1.125707D+00 Symmetry=a1 - MO Center= 4.4D-15, -5.4D-17, -1.6D-01, r^2= 2.0D+00 + MO Center= 2.4D-15, -2.0D-17, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512863 1 O s 25 -2.528662 2 H s - 34 -2.528662 3 H s 3 1.525203 1 O s - 10 -1.264677 1 O pz 13 -0.789862 1 O pz - 23 -0.765207 1 O d 2 30 0.723105 2 H px - 39 -0.723105 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255406D+00 Symmetry=b2 - MO Center= -6.7D-15, 1.2D-16, -2.1D-01, r^2= 1.6D+00 + 4 3.512859 1 O s 25 -2.528661 2 H s + 34 -2.528661 3 H s 3 1.525207 1 O s + 10 -1.264677 1 O pz 13 -0.789861 1 O pz + 23 -0.765207 1 O d 2 30 0.723106 2 H px + 39 -0.723106 3 H px 7 0.574023 1 O pz + + Vector 26 Occ=0.000000D+00 E= 1.255407D+00 Symmetry=b2 + MO Center= -7.6D-15, 1.6D-14, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.632738 1 O py 6 -0.953252 1 O py 31 -0.626389 2 H py 40 -0.626389 3 H py - 20 -0.451564 1 O d -1 12 0.171243 1 O py - + 20 -0.451563 1 O d -1 12 0.171242 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 Symmetry=b1 - MO Center= 3.1D-14, 1.5D-15, 2.7D-01, r^2= 2.0D+00 + MO Center= 2.5D-15, 1.8D-15, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761488 2 H s 34 -4.761488 3 H s - 8 -2.056658 1 O px 30 -1.350493 2 H px + 8 -2.056660 1 O px 30 -1.350493 2 H px 39 -1.350493 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147668 1 O px - 22 0.775405 1 O d 1 5 0.606252 1 O px - + 41 -1.167265 3 H pz 11 -1.147666 1 O px + 22 0.775404 1 O d 1 5 0.606252 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 Symmetry=a1 - MO Center= -3.1D-14, 1.8D-16, 2.4D-01, r^2= 1.7D+00 + MO Center= 1.6D-15, -1.1D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572587 1 O pz 4 1.431332 1 O s - 24 -0.883682 2 H s 33 -0.883682 3 H s - 23 0.814403 1 O d 2 7 0.653032 1 O pz - 2 0.517466 1 O s 3 -0.440720 1 O s + 10 -1.572588 1 O pz 4 1.431330 1 O s + 24 -0.883683 2 H s 33 -0.883683 3 H s + 23 0.814404 1 O d 2 7 0.653032 1 O pz + 2 0.517465 1 O s 3 -0.440718 1 O s 25 -0.289658 2 H s 34 -0.289658 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805713D+00 Symmetry=b1 - MO Center= 3.0D-15, -7.8D-20, -3.0D-01, r^2= 1.7D+00 + MO Center= 1.6D-14, -3.4D-16, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042529 1 O px 25 -0.796647 2 H s - 34 0.796647 3 H s 8 0.778227 1 O px - 22 0.672428 1 O d 1 29 0.659137 2 H pz - 38 -0.659137 3 H pz 32 -0.652138 2 H pz - 41 0.652138 3 H pz 27 0.494316 2 H px - + 11 1.042526 1 O px 25 -0.796642 2 H s + 34 0.796642 3 H s 8 0.778226 1 O px + 22 0.672429 1 O d 1 29 0.659138 2 H pz + 38 -0.659138 3 H pz 32 -0.652137 2 H pz + 41 0.652137 3 H pz 27 0.494315 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821803D+00 Symmetry=a2 - MO Center= 6.2D-14, -1.5D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= 7.2D-14, 2.5D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877334 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916270D+00 Symmetry=b2 - MO Center= -5.5D-14, -4.4D-17, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916269D+00 Symmetry=b2 + MO Center= -6.6D-14, 2.3D-17, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085309 2 H py 40 -0.085309 3 H py 15 -0.061775 1 O d -1 - + Vector 32 Occ=0.000000D+00 E= 2.178354D+00 Symmetry=a1 - MO Center= -2.5D-14, 5.7D-17, -2.1D-01, r^2= 1.6D+00 + MO Center= -4.1D-14, 5.2D-17, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737539 1 O s 4 1.319828 1 O s - 21 -1.288731 1 O d 0 25 -1.064006 2 H s - 34 -1.064006 3 H s 29 -0.959254 2 H pz - 38 -0.959254 3 H pz 23 0.738512 1 O d 2 - 2 -0.655544 1 O s 27 -0.639410 2 H px - + 3 1.737544 1 O s 4 1.319831 1 O s + 21 -1.288731 1 O d 0 25 -1.064008 2 H s + 34 -1.064008 3 H s 29 -0.959253 2 H pz + 38 -0.959253 3 H pz 23 0.738512 1 O d 2 + 2 -0.655548 1 O s 27 -0.639411 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215286D+00 Symmetry=b1 - MO Center= 1.9D-14, 4.3D-18, -3.5D-01, r^2= 1.4D+00 + MO Center= 3.4D-14, 7.8D-17, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579693 2 H s 34 -2.579693 3 H s - 8 -1.904097 1 O px 30 -1.208930 2 H px - 39 -1.208930 3 H px 5 0.917127 1 O px + 25 2.579695 2 H s 34 -2.579695 3 H s + 8 -1.904101 1 O px 30 -1.208931 2 H px + 39 -1.208931 3 H px 5 0.917127 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643414 2 H s 33 -0.643414 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359966D+00 Symmetry=a1 - MO Center= 1.8D-15, 9.8D-18, -3.9D-01, r^2= 1.4D+00 + 24 0.643416 2 H s 33 -0.643416 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359965D+00 Symmetry=a1 + MO Center= -5.4D-16, 2.1D-17, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041687 1 O s 2 -1.618469 1 O s - 4 1.394736 1 O s 25 -0.997344 2 H s - 34 -0.997344 3 H s 1 -0.720217 1 O s - 29 0.586859 2 H pz 30 0.585147 2 H px - 38 0.586859 3 H pz 39 -0.585147 3 H px - + 3 2.041692 1 O s 2 -1.618470 1 O s + 4 1.394737 1 O s 25 -0.997345 2 H s + 34 -0.997345 3 H s 1 -0.720218 1 O s + 29 0.586862 2 H pz 30 0.585147 2 H px + 38 0.586862 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471253D+00 Symmetry=b1 - MO Center= 5.7D-14, 6.6D-17, -2.2D-01, r^2= 1.6D+00 + MO Center= 8.2D-15, 1.0D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461475 2 H s 34 -4.461475 3 H s - 8 -3.798877 1 O px 24 2.186833 2 H s - 33 -2.186833 3 H s 22 -1.966388 1 O d 1 - 30 -1.313194 2 H px 39 -1.313194 3 H px - 11 -1.193078 1 O px 29 0.633524 2 H pz - + 25 4.461466 2 H s 34 -4.461466 3 H s + 8 -3.798872 1 O px 24 2.186832 2 H s + 33 -2.186832 3 H s 22 -1.966386 1 O d 1 + 30 -1.313191 2 H px 39 -1.313191 3 H px + 11 -1.193075 1 O px 29 0.633525 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 Symmetry=a1 - MO Center= -2.2D-14, 5.3D-17, -1.4D-01, r^2= 1.7D+00 + MO Center= 1.8D-14, 4.5D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736400 1 O s 4 4.452283 1 O s - 25 -3.226241 2 H s 34 -3.226241 3 H s - 10 -2.388539 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394437 1 O s - 27 0.910996 2 H px 36 -0.910996 3 H px - + 3 5.736394 1 O s 4 4.452274 1 O s + 25 -3.226236 2 H s 34 -3.226236 3 H s + 10 -2.388538 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394433 1 O s + 27 0.910997 2 H px 36 -0.910997 3 H px + Vector 37 Occ=0.000000D+00 E= 3.361833D+00 Symmetry=b2 - MO Center= 6.6D-16, 2.3D-17, 1.3D-01, r^2= 7.4D-01 + MO Center= 4.6D-15, 3.7D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -805,45 +807,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - + Vector 38 Occ=0.000000D+00 E= 3.375768D+00 Symmetry=a1 - MO Center= 2.1D-16, 1.5D-17, 1.3D-01, r^2= 7.6D-01 + MO Center= -4.8D-16, 1.2D-17, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.194172 1 O d 0 3 0.647072 1 O s + 16 1.194172 1 O d 0 3 0.647071 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264682 1 O s + 41 -0.320602 3 H pz 4 0.264681 1 O s 13 0.242381 1 O pz 25 -0.221908 2 H s 34 -0.221908 3 H s 2 -0.186537 1 O s - - Vector 39 Occ=0.000000D+00 E= 3.388675D+00 Symmetry=a2 - MO Center= -9.5D-16, -1.0D-16, 8.0D-02, r^2= 7.5D-01 + + Vector 39 Occ=0.000000D+00 E= 3.388676D+00 Symmetry=a2 + MO Center= -4.8D-15, 3.6D-17, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 Symmetry=a1 - MO Center= 8.5D-15, 4.9D-18, 2.3D-03, r^2= 8.6D-01 + MO Center= 1.3D-16, 8.0D-18, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570565 1 O s 4 1.648342 1 O s - 10 -1.451850 1 O pz 25 -1.339147 2 H s - 34 -1.339147 3 H s 24 -1.280332 2 H s + 3 3.570567 1 O s 4 1.648343 1 O s + 10 -1.451850 1 O pz 25 -1.339148 2 H s + 34 -1.339148 3 H s 24 -1.280332 2 H s 33 -1.280332 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963339D+00 Symmetry=b1 - MO Center= -2.2D-14, 1.6D-18, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963338D+00 Symmetry=b1 + MO Center= -2.1D-15, 1.4D-16, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506327 2 H s 34 2.506327 3 H s - 8 2.457456 1 O px 24 -1.528998 2 H s + 25 -2.506329 2 H s 34 2.506329 3 H s + 8 2.457458 1 O px 24 -1.528998 2 H s 33 1.528998 3 H s 17 1.330184 1 O d 1 - 30 0.696804 2 H px 39 0.696804 3 H px - 27 0.676216 2 H px 36 0.676216 3 H px - + 30 0.696805 2 H px 39 0.696805 3 H px + 27 0.676215 2 H px 36 0.676215 3 H px + center of mass -------------- @@ -854,42 +856,42 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.744440 -0.372220 -0.372220 0.000000 - - 2 2 0 0 -3.379074 -3.735836 -3.735836 4.092598 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.744443 -0.372221 -0.372221 0.000000 + + 2 2 0 0 -3.379069 -3.735833 -3.735833 4.092598 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.815539 -2.907770 -2.907770 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.841276 -3.402829 -3.402829 1.964381 - - - Task times cpu: 1.5s wall: 1.9s - + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.815544 -2.907772 -2.907772 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.841275 -3.402828 -3.402828 1.964381 + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -902,7 +904,7 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -921,20 +923,20 @@ task dft property Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_cam_b3lyp 1.000 - + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -943,11 +945,11 @@ task dft property Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 - H 0.35 45 11.0 434 + H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -962,7 +964,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -976,379 +978,380 @@ task dft property - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + Local filesystem for scratch_dir Grid_pts file = ./libxc-h2o-camb3lyp-pol.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.53 6532434 - Stack Space remaining (MW): 13.11 13106836 + Heap Space remaining (MW): 26.13 26127548 + Stack Space remaining (MW): 26.21 26214044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4162714228 -8.56D+01 3.52D-07 1.57D-10 2.5 - d= 0,ls=0.0,diis 2 -76.4162714229 -5.95D-11 1.20D-07 4.72D-11 2.9 + d= 0,ls=0.0,diis 1 -76.4162726690 -8.56D+01 3.51D-07 1.57D-10 0.6 + d= 0,ls=0.0,diis 2 -76.4162726691 -5.94D-11 1.20D-07 4.72D-11 0.7 - Total DFT energy = -76.416271422861 - One electron energy = -122.944922329044 - Coulomb energy = 46.631784762137 - Exchange-Corr. energy = -9.295228524611 + Total DFT energy = -76.416272669068 + One electron energy = -122.944928312523 + Coulomb energy = 46.631791356769 + Exchange-Corr. energy = -9.295230381970 Nuclear repulsion energy = 9.192094668657 - Numeric. integr. density = 9.999999202411 - - Total iterative time = 1.0s + Numeric. integr. density = 10.000001828028 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.923253D+01 - MO Center= -1.1D-14, -1.5D-14, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.9D-16, 2.6D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004442 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.103974D+00 - MO Center= -1.9D-11, -1.6D-11, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.103975D+00 + MO Center= 2.8D-13, -7.2D-17, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447603 1 O s 3 0.344780 1 O s - 24 0.216694 2 H s 33 0.216694 3 H s - 7 -0.110366 1 O pz 4 0.058714 1 O s + 2 0.447603 1 O s 3 0.344779 1 O s + 24 0.216693 2 H s 33 0.216693 3 H s + 7 -0.110368 1 O pz 4 0.058713 1 O s 27 -0.036809 2 H px 36 0.036809 3 H px - - Vector 3 Occ=2.000000D+00 E=-6.096255D-01 - MO Center= -6.1D-11, 6.8D-11, -9.3D-02, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-6.096261D-01 + MO Center= -3.8D-12, -3.8D-17, -9.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.517739 1 O px 24 0.361347 2 H s - 33 -0.361347 3 H s 8 0.143761 1 O px - 25 0.143431 2 H s 34 -0.143431 3 H s - 22 -0.043686 1 O d 1 29 0.031542 2 H pz + 5 0.517740 1 O px 24 0.361347 2 H s + 33 -0.361347 3 H s 8 0.143760 1 O px + 25 0.143432 2 H s 34 -0.143432 3 H s + 22 -0.043687 1 O d 1 29 0.031542 2 H pz 38 -0.031542 3 H pz 17 0.026577 1 O d 1 - - Vector 4 Occ=2.000000D+00 E=-4.682987D-01 - MO Center= 1.5D-11, 3.8D-11, 1.8D-01, r^2= 7.4D-01 + + Vector 4 Occ=2.000000D+00 E=-4.682985D-01 + MO Center= 9.4D-13, 5.0D-16, 1.8D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.554774 1 O pz 3 0.329944 1 O s + 7 0.554774 1 O pz 3 0.329945 1 O s 10 0.293456 1 O pz 24 -0.207009 2 H s - 33 -0.207009 3 H s 2 0.164671 1 O s - 4 0.118301 1 O s 25 -0.074987 2 H s + 33 -0.207009 3 H s 2 0.164670 1 O s + 4 0.118302 1 O s 25 -0.074987 2 H s 34 -0.074987 3 H s 13 0.047159 1 O pz - - Vector 5 Occ=2.000000D+00 E=-3.922862D-01 - MO Center= 3.1D-11, -1.0D-10, 7.2D-02, r^2= 7.2D-01 + + Vector 5 Occ=2.000000D+00 E=-3.922854D-01 + MO Center= -2.8D-13, -2.3D-16, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.634247 1 O py 9 0.416384 1 O py + 6 0.634247 1 O py 9 0.416385 1 O py 12 0.089327 1 O py 31 0.029147 2 H py 40 0.029147 3 H py 28 0.027306 2 H py 37 0.027306 3 H py - - Vector 6 Occ=0.000000D+00 E= 3.093450D-03 - MO Center= -2.2D-08, -2.2D-09, -7.7D-01, r^2= 8.9D+00 + + Vector 6 Occ=0.000000D+00 E= 3.092064D-03 + MO Center= -6.5D-08, -1.7D-15, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.886592 1 O s 26 -0.667670 2 H s - 35 -0.667670 3 H s 25 -0.335720 2 H s - 34 -0.335720 3 H s 3 0.244948 1 O s - 10 -0.131107 1 O pz 7 -0.111844 1 O pz - 2 0.100589 1 O s 13 -0.093681 1 O pz - - Vector 7 Occ=0.000000D+00 E= 4.022234D-02 - MO Center= 1.3D-08, 2.8D-10, -7.7D-01, r^2= 1.4D+01 + 4 0.886677 1 O s 26 -0.667684 2 H s + 35 -0.667684 3 H s 25 -0.335752 2 H s + 34 -0.335752 3 H s 3 0.244957 1 O s + 10 -0.131111 1 O pz 7 -0.111843 1 O pz + 2 0.100586 1 O s 13 -0.093698 1 O pz + + Vector 7 Occ=0.000000D+00 E= 4.022097D-02 + MO Center= 4.1D-08, -2.4D-16, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.698148 2 H s 35 -2.698148 3 H s - 11 -0.651685 1 O px 25 0.471658 2 H s - 34 -0.471658 3 H s 8 -0.151983 1 O px - 5 -0.118693 1 O px 32 0.076006 2 H pz - 41 -0.076006 3 H pz 30 -0.041858 2 H px - - Vector 8 Occ=0.000000D+00 E= 1.289025D-01 - MO Center= 2.5D-09, 1.2D-09, 2.2D-01, r^2= 9.1D+00 + 26 2.698190 2 H s 35 -2.698190 3 H s + 11 -0.651733 1 O px 25 0.471708 2 H s + 34 -0.471708 3 H s 8 -0.151992 1 O px + 5 -0.118691 1 O px 32 0.076018 2 H pz + 41 -0.076018 3 H pz 30 -0.041869 2 H px + + Vector 8 Occ=0.000000D+00 E= 1.289008D-01 + MO Center= -2.3D-09, -1.6D-15, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.837509 1 O s 13 -1.590930 1 O pz - 25 -1.411145 2 H s 34 -1.411145 3 H s - 26 -0.780151 2 H s 35 -0.780151 3 H s - 30 0.331986 2 H px 39 -0.331986 3 H px - 3 0.264765 1 O s 7 0.235902 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.512377D-01 - MO Center= -4.1D-11, 1.6D-10, 3.2D-01, r^2= 6.1D+00 + 4 3.837622 1 O s 13 -1.590904 1 O pz + 25 -1.411167 2 H s 34 -1.411167 3 H s + 26 -0.780172 2 H s 35 -0.780172 3 H s + 30 0.332002 2 H px 39 -0.332002 3 H px + 3 0.264766 1 O s 7 0.235903 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.512378D-01 + MO Center= 2.5D-12, 4.4D-15, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.357364 1 O py 9 -0.258863 1 O py 6 -0.224357 1 O py 31 -0.213735 2 H py 40 -0.213735 3 H py 20 -0.044930 1 O d -1 - - Vector 10 Occ=0.000000D+00 E= 1.645276D-01 - MO Center= -1.5D-08, 1.7D-10, -8.0D-02, r^2= 7.5D+00 + + Vector 10 Occ=0.000000D+00 E= 1.645265D-01 + MO Center= -3.5D-08, -5.0D-17, -8.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.642834 1 O s 13 0.862955 1 O pz - 26 -0.591199 2 H s 35 -0.591199 3 H s - 32 -0.345115 2 H pz 41 -0.345115 3 H pz - 30 0.324959 2 H px 39 -0.324959 3 H px - 2 -0.186486 1 O s 3 -0.181555 1 O s - - Vector 11 Occ=0.000000D+00 E= 1.850833D-01 - MO Center= 1.8D-08, -4.8D-10, -4.4D-01, r^2= 1.0D+01 + 4 1.642726 1 O s 13 0.863010 1 O pz + 26 -0.591167 2 H s 35 -0.591167 3 H s + 32 -0.345111 2 H pz 41 -0.345111 3 H pz + 30 0.324949 2 H px 39 -0.324949 3 H px + 2 -0.186483 1 O s 3 -0.181557 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.850809D-01 + MO Center= 5.4D-08, -2.2D-16, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.808729 2 H s 35 -2.808729 3 H s - 11 -2.394623 1 O px 25 1.738131 2 H s - 34 -1.738131 3 H s 30 -0.594643 2 H px - 39 -0.594643 3 H px 32 0.567448 2 H pz - 41 -0.567448 3 H pz 5 0.294641 1 O px - - Vector 12 Occ=0.000000D+00 E= 2.146402D-01 - MO Center= 4.5D-09, -9.7D-11, 2.1D-01, r^2= 4.9D+00 + 26 2.808723 2 H s 35 -2.808723 3 H s + 11 -2.394679 1 O px 25 1.738201 2 H s + 34 -1.738201 3 H s 30 -0.594645 2 H px + 39 -0.594645 3 H px 32 0.567452 2 H pz + 41 -0.567452 3 H pz 5 0.294638 1 O px + + Vector 12 Occ=0.000000D+00 E= 2.146399D-01 + MO Center= 1.9D-09, -1.6D-16, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.925906 1 O px 25 -1.830938 2 H s - 34 1.830938 3 H s 26 -0.684130 2 H s - 35 0.684130 3 H s 8 0.331759 1 O px - 32 0.222287 2 H pz 41 -0.222287 3 H pz - 24 -0.197575 2 H s 33 0.197575 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.626931D-01 - MO Center= -9.0D-10, -3.1D-10, -1.6D-01, r^2= 4.7D+00 + 11 1.925853 1 O px 25 -1.830907 2 H s + 34 1.830907 3 H s 26 -0.684055 2 H s + 35 0.684055 3 H s 8 0.331760 1 O px + 32 0.222296 2 H pz 41 -0.222296 3 H pz + 24 -0.197576 2 H s 33 0.197576 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.626928D-01 + MO Center= 9.0D-10, -2.3D-15, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.572705 1 O s 25 -2.318712 2 H s - 34 -2.318712 3 H s 13 -0.593189 1 O pz - 32 -0.491127 2 H pz 41 -0.491127 3 H pz - 26 -0.337297 2 H s 35 -0.337297 3 H s - 30 -0.313678 2 H px 39 0.313678 3 H px - + 4 4.572707 1 O s 25 -2.318722 2 H s + 34 -2.318722 3 H s 13 -0.593195 1 O pz + 32 -0.491125 2 H pz 41 -0.491125 3 H pz + 26 -0.337291 2 H s 35 -0.337291 3 H s + 30 -0.313677 2 H px 39 0.313677 3 H px + Vector 14 Occ=0.000000D+00 E= 3.163955D-01 - MO Center= -1.0D-10, 1.0D-09, -5.1D-01, r^2= 3.9D+00 + MO Center= 2.8D-11, 4.1D-16, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.115138 2 H py 40 -1.115138 3 H py 19 -0.096814 1 O d -2 14 0.036673 1 O d -2 - - Vector 15 Occ=0.000000D+00 E= 3.306023D-01 - MO Center= -1.4D-09, 4.2D-10, -1.4D-01, r^2= 4.9D+00 + + Vector 15 Occ=0.000000D+00 E= 3.306020D-01 + MO Center= 1.1D-09, -2.4D-16, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.585543 1 O s 25 -2.367317 2 H s - 34 -2.367317 3 H s 13 -1.912715 1 O pz + 4 4.585528 1 O s 25 -2.367314 2 H s + 34 -2.367314 3 H s 13 -1.912713 1 O pz 10 -0.720612 1 O pz 32 0.651920 2 H pz - 41 0.651920 3 H pz 30 0.389812 2 H px - 39 -0.389812 3 H px 26 -0.341350 2 H s - + 41 0.651920 3 H pz 30 0.389816 2 H px + 39 -0.389816 3 H px 26 -0.341346 2 H s + Vector 16 Occ=0.000000D+00 E= 3.603055D-01 - MO Center= 1.1D-10, 3.2D-10, -3.7D-01, r^2= 4.2D+00 + MO Center= -2.8D-11, 5.6D-16, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.230606 1 O py 31 -1.181667 2 H py 40 -1.181667 3 H py 9 0.603247 1 O py 6 0.171318 1 O py 20 -0.042779 1 O d -1 - - Vector 17 Occ=0.000000D+00 E= 4.752096D-01 - MO Center= 1.4D-09, 8.2D-11, -3.9D-01, r^2= 5.3D+00 + + Vector 17 Occ=0.000000D+00 E= 4.752091D-01 + MO Center= 7.9D-11, -1.3D-16, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.189072 1 O px 30 -2.079061 2 H px - 39 -2.079061 3 H px 32 -1.159923 2 H pz - 41 1.159923 3 H pz 26 -0.950358 2 H s - 35 0.950358 3 H s 25 0.871150 2 H s - 34 -0.871150 3 H s 8 0.220141 1 O px - - Vector 18 Occ=0.000000D+00 E= 5.478244D-01 - MO Center= 5.7D-09, -6.8D-11, -6.1D-01, r^2= 4.8D+00 + 11 2.189077 1 O px 30 -2.079038 2 H px + 39 -2.079038 3 H px 32 -1.159933 2 H pz + 41 1.159933 3 H pz 26 -0.950353 2 H s + 35 0.950353 3 H s 25 0.871098 2 H s + 34 -0.871098 3 H s 8 0.220152 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.478230D-01 + MO Center= 1.3D-09, 2.1D-16, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.394431 1 O s 25 -3.023212 2 H s - 34 -3.023212 3 H s 3 2.566241 1 O s - 30 1.304194 2 H px 39 -1.304194 3 H px + 4 5.394400 1 O s 25 -3.023200 2 H s + 34 -3.023200 3 H s 3 2.566241 1 O s + 30 1.304192 2 H px 39 -1.304192 3 H px 32 -1.151885 2 H pz 41 -1.151885 3 H pz - 26 -0.576364 2 H s 35 -0.576364 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.676629D-01 - MO Center= -6.0D-09, -3.3D-10, -3.8D-01, r^2= 5.1D+00 + 26 -0.576358 2 H s 35 -0.576358 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.676619D-01 + MO Center= -6.5D-11, 1.4D-17, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 7.529907 2 H s 34 -7.529907 3 H s - 30 -3.169685 2 H px 39 -3.169685 3 H px - 11 -2.088579 1 O px 32 1.552645 2 H pz - 41 -1.552645 3 H pz 8 -1.498755 1 O px - 26 1.418508 2 H s 35 -1.418508 3 H s - - Vector 20 Occ=0.000000D+00 E= 6.773911D-01 - MO Center= -1.8D-09, 3.2D-11, -1.3D-01, r^2= 3.3D+00 + 25 7.529916 2 H s 34 -7.529916 3 H s + 30 -3.169701 2 H px 39 -3.169701 3 H px + 11 -2.088557 1 O px 32 1.552636 2 H pz + 41 -1.552636 3 H pz 8 -1.498755 1 O px + 26 1.418487 2 H s 35 -1.418487 3 H s + + Vector 20 Occ=0.000000D+00 E= 6.773910D-01 + MO Center= 1.0D-09, 6.1D-16, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.692663 2 H s 34 -4.692663 3 H s - 11 -1.801890 1 O px 30 -1.110221 2 H px - 39 -1.110221 3 H px 8 -0.724159 1 O px - 22 -0.654191 1 O d 1 26 0.495715 2 H s - 35 -0.495715 3 H s 24 -0.444881 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.956305D-01 - MO Center= 1.4D-09, -7.7D-10, -2.6D-01, r^2= 2.9D+00 + 25 4.692643 2 H s 34 -4.692643 3 H s + 11 -1.801878 1 O px 30 -1.110215 2 H px + 39 -1.110215 3 H px 8 -0.724156 1 O px + 22 -0.654191 1 O d 1 26 0.495703 2 H s + 35 -0.495703 3 H s 24 -0.444882 2 H s + + Vector 21 Occ=0.000000D+00 E= 7.956304D-01 + MO Center= 2.1D-11, -8.4D-17, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.455558 1 O s 25 -3.681444 2 H s - 34 -3.681444 3 H s 13 -1.355011 1 O pz - 3 1.196591 1 O s 23 0.685928 1 O d 2 + 4 5.455549 1 O s 25 -3.681441 2 H s + 34 -3.681441 3 H s 13 -1.355010 1 O pz + 3 1.196590 1 O s 23 0.685928 1 O d 2 24 0.544424 2 H s 33 0.544424 3 H s - 32 -0.387717 2 H pz 41 -0.387717 3 H pz - - Vector 22 Occ=0.000000D+00 E= 9.626860D-01 - MO Center= 2.2D-10, 2.3D-10, 4.1D-01, r^2= 2.0D+00 + 32 -0.387716 2 H pz 41 -0.387716 3 H pz + + Vector 22 Occ=0.000000D+00 E= 9.626863D-01 + MO Center= 6.2D-12, 1.5D-16, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.091654 1 O d -1 12 -0.765218 1 O py - 31 0.576385 2 H py 40 0.576385 3 H py - 6 -0.244525 1 O py 9 0.055918 1 O py - - Vector 23 Occ=0.000000D+00 E= 9.758169D-01 - MO Center= -8.1D-11, 2.3D-10, 4.1D-01, r^2= 2.0D+00 + 20 1.091655 1 O d -1 12 -0.765218 1 O py + 31 0.576386 2 H py 40 0.576386 3 H py + 6 -0.244524 1 O py 9 0.055916 1 O py + + Vector 23 Occ=0.000000D+00 E= 9.758171D-01 + MO Center= 4.6D-12, -7.5D-17, 4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.106284 1 O d 0 4 1.090936 1 O s - 25 -0.765828 2 H s 34 -0.765828 3 H s - 32 -0.699537 2 H pz 41 -0.699537 3 H pz - 3 0.638172 1 O s 13 0.499476 1 O pz - 10 -0.176087 1 O pz 7 0.169516 1 O pz - + 21 -1.106284 1 O d 0 4 1.090927 1 O s + 25 -0.765824 2 H s 34 -0.765824 3 H s + 32 -0.699536 2 H pz 41 -0.699536 3 H pz + 3 0.638171 1 O s 13 0.499478 1 O pz + 10 -0.176086 1 O pz 7 0.169515 1 O pz + Vector 24 Occ=0.000000D+00 E= 1.011234D+00 - MO Center= -6.2D-10, 7.9D-10, -1.8D-02, r^2= 2.1D+00 + MO Center= -2.7D-12, -6.7D-17, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222811 1 O d -2 31 -0.770196 2 H py 40 0.770196 3 H py 28 0.043728 2 H py 37 -0.043728 3 H py - - Vector 25 Occ=0.000000D+00 E= 1.125707D+00 - MO Center= -3.8D-10, 1.3D-09, -1.6D-01, r^2= 2.0D+00 + + Vector 25 Occ=0.000000D+00 E= 1.125706D+00 + MO Center= -1.5D-10, -2.6D-17, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.512863 1 O s 25 -2.528662 2 H s - 34 -2.528662 3 H s 3 1.525207 1 O s - 10 -1.264677 1 O pz 13 -0.789860 1 O pz + 4 3.512860 1 O s 25 -2.528661 2 H s + 34 -2.528661 3 H s 3 1.525210 1 O s + 10 -1.264677 1 O pz 13 -0.789859 1 O pz 23 -0.765207 1 O d 2 30 0.723106 2 H px 39 -0.723106 3 H px 7 0.574023 1 O pz - - Vector 26 Occ=0.000000D+00 E= 1.255406D+00 - MO Center= -4.7D-11, 6.5D-10, -2.1D-01, r^2= 1.6D+00 + + Vector 26 Occ=0.000000D+00 E= 1.255407D+00 + MO Center= -4.6D-12, 3.9D-16, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.632738 1 O py 6 -0.953252 1 O py + 9 1.632738 1 O py 6 -0.953253 1 O py 31 -0.626388 2 H py 40 -0.626388 3 H py - 20 -0.451562 1 O d -1 12 0.171242 1 O py - + 20 -0.451561 1 O d -1 12 0.171241 1 O py + Vector 27 Occ=0.000000D+00 E= 1.281297D+00 - MO Center= 1.3D-09, -5.1D-10, 2.7D-01, r^2= 2.0D+00 + MO Center= -2.0D-10, 1.7D-16, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.761484 2 H s 34 -4.761484 3 H s - 8 -2.056658 1 O px 30 -1.350491 2 H px + 8 -2.056660 1 O px 30 -1.350491 2 H px 39 -1.350491 3 H px 32 1.167265 2 H pz - 41 -1.167265 3 H pz 11 -1.147667 1 O px - 22 0.775405 1 O d 1 5 0.606251 1 O px - + 41 -1.167265 3 H pz 11 -1.147666 1 O px + 22 0.775404 1 O d 1 5 0.606252 1 O px + Vector 28 Occ=0.000000D+00 E= 1.375494D+00 - MO Center= -5.7D-10, -1.7D-09, 2.4D-01, r^2= 1.7D+00 + MO Center= 5.2D-10, -5.4D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.572589 1 O pz 4 1.431338 1 O s + 10 -1.572590 1 O pz 4 1.431337 1 O s 24 -0.883682 2 H s 33 -0.883682 3 H s 23 0.814404 1 O d 2 7 0.653032 1 O pz - 2 0.517466 1 O s 3 -0.440716 1 O s + 2 0.517465 1 O s 3 -0.440713 1 O s 25 -0.289663 2 H s 34 -0.289663 3 H s - + Vector 29 Occ=0.000000D+00 E= 1.805712D+00 - MO Center= -7.0D-10, -1.6D-09, -3.0D-01, r^2= 1.7D+00 + MO Center= 8.1D-12, -2.7D-16, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042528 1 O px 25 -0.796643 2 H s - 34 0.796643 3 H s 8 0.778223 1 O px - 22 0.672427 1 O d 1 29 0.659137 2 H pz - 38 -0.659137 3 H pz 32 -0.652138 2 H pz - 41 0.652138 3 H pz 27 0.494316 2 H px - + 11 1.042526 1 O px 25 -0.796638 2 H s + 34 0.796638 3 H s 8 0.778223 1 O px + 22 0.672428 1 O d 1 29 0.659138 2 H pz + 38 -0.659138 3 H pz 32 -0.652137 2 H pz + 41 0.652137 3 H pz 27 0.494315 2 H px + Vector 30 Occ=0.000000D+00 E= 1.821802D+00 - MO Center= 1.1D-10, 1.4D-09, -2.6D-01, r^2= 1.5D+00 + MO Center= 4.8D-12, 4.6D-16, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.947846 2 H py 37 0.947846 3 H py 19 0.877335 1 O d -2 31 0.088193 2 H py 40 -0.088193 3 H py 14 -0.071885 1 O d -2 - - Vector 31 Occ=0.000000D+00 E= 1.916269D+00 - MO Center= 2.4D-10, 2.2D-10, -4.1D-01, r^2= 1.4D+00 + + Vector 31 Occ=0.000000D+00 E= 1.916268D+00 + MO Center= -4.8D-12, -9.8D-18, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.993673 2 H py 37 0.993673 3 H py 9 -0.786271 1 O py 20 0.701369 1 O d -1 12 0.173674 1 O py 31 -0.085308 2 H py - 40 -0.085308 3 H py 15 -0.061775 1 O d -1 - + 40 -0.085308 3 H py 15 -0.061774 1 O d -1 + Vector 32 Occ=0.000000D+00 E= 2.178353D+00 - MO Center= -1.3D-09, 9.4D-11, -2.1D-01, r^2= 1.6D+00 + MO Center= 2.7D-10, -5.4D-17, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.737532 1 O s 4 1.319822 1 O s - 21 -1.288732 1 O d 0 25 -1.064002 2 H s - 34 -1.064002 3 H s 29 -0.959255 2 H pz - 38 -0.959255 3 H pz 23 0.738512 1 O d 2 - 2 -0.655541 1 O s 27 -0.639410 2 H px - + 3 1.737538 1 O s 4 1.319825 1 O s + 21 -1.288731 1 O d 0 25 -1.064004 2 H s + 34 -1.064004 3 H s 29 -0.959253 2 H pz + 38 -0.959253 3 H pz 23 0.738512 1 O d 2 + 2 -0.655545 1 O s 27 -0.639411 2 H px + Vector 33 Occ=0.000000D+00 E= 2.215285D+00 - MO Center= -3.3D-09, 9.1D-11, -3.5D-01, r^2= 1.4D+00 + MO Center= -6.5D-11, -9.5D-16, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.579693 2 H s 34 -2.579693 3 H s - 8 -1.904096 1 O px 30 -1.208930 2 H px - 39 -1.208930 3 H px 5 0.917128 1 O px + 25 2.579696 2 H s 34 -2.579696 3 H s + 8 -1.904099 1 O px 30 -1.208931 2 H px + 39 -1.208931 3 H px 5 0.917127 1 O px 27 0.710676 2 H px 36 0.710676 3 H px - 24 0.643413 2 H s 33 -0.643413 3 H s - - Vector 34 Occ=0.000000D+00 E= 2.359966D+00 - MO Center= 4.2D-09, 1.7D-10, -3.9D-01, r^2= 1.4D+00 + 24 0.643415 2 H s 33 -0.643415 3 H s + + Vector 34 Occ=0.000000D+00 E= 2.359964D+00 + MO Center= -4.8D-10, 5.2D-18, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.041684 1 O s 2 -1.618469 1 O s - 4 1.394733 1 O s 25 -0.997342 2 H s - 34 -0.997342 3 H s 1 -0.720217 1 O s - 29 0.586858 2 H pz 30 0.585147 2 H px - 38 0.586858 3 H pz 39 -0.585147 3 H px - + 3 2.041688 1 O s 2 -1.618469 1 O s + 4 1.394734 1 O s 25 -0.997343 2 H s + 34 -0.997343 3 H s 1 -0.720217 1 O s + 29 0.586861 2 H pz 30 0.585147 2 H px + 38 0.586861 3 H pz 39 -0.585147 3 H px + Vector 35 Occ=0.000000D+00 E= 2.471252D+00 - MO Center= 5.9D-09, -4.8D-10, -2.2D-01, r^2= 1.6D+00 + MO Center= 6.9D-10, -3.4D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.461478 2 H s 34 -4.461478 3 H s - 8 -3.798879 1 O px 24 2.186834 2 H s - 33 -2.186834 3 H s 22 -1.966389 1 O d 1 - 30 -1.313194 2 H px 39 -1.313194 3 H px - 11 -1.193079 1 O px 29 0.633524 2 H pz - + 25 4.461470 2 H s 34 -4.461470 3 H s + 8 -3.798875 1 O px 24 2.186833 2 H s + 33 -2.186833 3 H s 22 -1.966388 1 O d 1 + 30 -1.313192 2 H px 39 -1.313192 3 H px + 11 -1.193077 1 O px 29 0.633524 2 H pz + Vector 36 Occ=0.000000D+00 E= 2.716559D+00 - MO Center= -3.3D-09, -3.0D-13, -1.4D-01, r^2= 1.7D+00 + MO Center= -2.7D-10, 4.5D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.736404 1 O s 4 4.452285 1 O s - 25 -3.226243 2 H s 34 -3.226243 3 H s - 10 -2.388540 1 O pz 24 -1.689310 2 H s - 33 -1.689310 3 H s 2 -1.394439 1 O s - 27 0.910996 2 H px 36 -0.910996 3 H px - - Vector 37 Occ=0.000000D+00 E= 3.361833D+00 - MO Center= -4.8D-11, 6.0D-11, 1.3D-01, r^2= 7.4D-01 + 3 5.736398 1 O s 4 4.452277 1 O s + 25 -3.226238 2 H s 34 -3.226238 3 H s + 10 -2.388538 1 O pz 24 -1.689310 2 H s + 33 -1.689310 3 H s 2 -1.394435 1 O s + 27 0.910997 2 H px 36 -0.910997 3 H px + + Vector 37 Occ=0.000000D+00 E= 3.361834D+00 + MO Center= -3.5D-13, 8.0D-17, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193618 1 O d -1 20 -0.678432 1 O d -1 @@ -1356,45 +1359,45 @@ task dft property 40 -0.307454 3 H py 9 0.164802 1 O py 28 0.108748 2 H py 37 0.108748 3 H py 6 -0.046048 1 O py - - Vector 38 Occ=0.000000D+00 E= 3.375768D+00 - MO Center= 3.4D-11, -3.8D-11, 1.3D-01, r^2= 7.6D-01 + + Vector 38 Occ=0.000000D+00 E= 3.375769D+00 + MO Center= -4.3D-13, -5.8D-17, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194172 1 O d 0 3 0.647071 1 O s 21 -0.624142 1 O d 0 32 -0.320602 2 H pz - 41 -0.320602 3 H pz 4 0.264682 1 O s - 13 0.242381 1 O pz 25 -0.221908 2 H s - 34 -0.221908 3 H s 2 -0.186536 1 O s - + 41 -0.320602 3 H pz 4 0.264681 1 O s + 13 0.242381 1 O pz 25 -0.221907 2 H s + 34 -0.221907 3 H s 2 -0.186536 1 O s + Vector 39 Occ=0.000000D+00 E= 3.388675D+00 - MO Center= 1.6D-10, -9.7D-12, 8.0D-02, r^2= 7.5D-01 + MO Center= 1.9D-13, 2.7D-16, 8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.206249 1 O d -2 19 -0.706047 1 O d -2 31 0.333385 2 H py 40 -0.333385 3 H py 28 -0.130631 2 H py 37 0.130631 3 H py - + Vector 40 Occ=0.000000D+00 E= 3.697857D+00 - MO Center= 2.0D-11, -5.8D-11, 2.3D-03, r^2= 8.6D-01 + MO Center= 5.4D-12, -4.4D-17, 2.3D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.570564 1 O s 4 1.648341 1 O s - 10 -1.451849 1 O pz 25 -1.339146 2 H s - 34 -1.339146 3 H s 24 -1.280331 2 H s + 3 3.570566 1 O s 4 1.648342 1 O s + 10 -1.451850 1 O pz 25 -1.339147 2 H s + 34 -1.339147 3 H s 24 -1.280331 2 H s 33 -1.280331 3 H s 18 1.215938 1 O d 2 27 0.706795 2 H px 36 -0.706795 3 H px - - Vector 41 Occ=0.000000D+00 E= 3.963339D+00 - MO Center= -5.3D-10, -3.1D-10, 4.0D-02, r^2= 8.7D-01 + + Vector 41 Occ=0.000000D+00 E= 3.963338D+00 + MO Center= -2.0D-11, 5.7D-18, 4.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.506325 2 H s 34 2.506325 3 H s - 8 2.457455 1 O px 24 -1.528997 2 H s + 25 -2.506328 2 H s 34 2.506328 3 H s + 8 2.457456 1 O px 24 -1.528997 2 H s 33 1.528997 3 H s 17 1.330184 1 O d 1 - 30 0.696804 2 H px 39 0.696804 3 H px + 30 0.696805 2 H px 39 0.696805 3 H px 27 0.676215 2 H px 36 0.676215 3 H px - + center of mass -------------- @@ -1405,25 +1408,25 @@ task dft property 2.197735387303 0.000000000000 0.000000000000 0.000000000000 6.322357589609 0.000000000000 0.000000000000 0.000000000000 4.124622202307 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.744447 -0.372223 -0.372223 0.000000 - - 2 2 0 0 -3.379071 -3.735834 -3.735834 4.092598 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.744449 -0.372225 -0.372225 0.000000 + + 2 2 0 0 -3.379067 -3.735832 -3.735832 4.092598 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.815550 -2.907775 -2.907775 0.000000 + 2 0 2 0 -5.815555 -2.907778 -2.907778 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.841260 -3.402820 -3.402820 1.964381 - + 2 0 0 2 -4.841259 -3.402820 -3.402820 1.964381 + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -1461,7 +1464,7 @@ task dft property frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge - + Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response @@ -1469,8 +1472,8 @@ task dft property int_init: cando_txs set to always be F NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 5 @@ -1482,7 +1485,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 7.0603673197873128E-006 + SCF residual: 7.060542842113408E-006 Iterative solution of linear equations @@ -1491,29 +1494,29 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 3.4 + Start time 0.8 iter nsub residual time ---- ------ -------- --------- - 1 3 1.37D+00 4.5 - 2 6 1.32D+00 5.6 - 3 9 1.58D-01 6.8 - 4 12 1.99D-02 7.8 - 5 15 1.40D-03 8.7 - 6 18 1.37D-04 9.4 - 7 21 1.36D-05 10.4 + 1 3 1.37D+00 0.9 + 2 6 1.32D+00 1.1 + 3 9 1.58D-01 1.3 + 4 12 1.99D-02 1.4 + 5 15 1.40D-03 1.6 + 6 18 1.37D-04 1.8 + 7 21 1.36D-05 1.9 int_init: cando_txs set to always be F Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 9.8990 0.0000 0.0000 - 2 0.0000 8.7271 0.0000 - 3 0.0000 0.0000 9.1315 + 1 9.8990 -0.0000 -0.0000 + 2 -0.0000 8.7271 -0.0000 + 3 -0.0000 -0.0000 9.1315 ------------------------------------------ - average: 9.25250 + I 0.00000 + average: 9.25251 + I 0.00000 DFT Linear Response polarizability / au @@ -1521,13 +1524,13 @@ Iterative solution of linear equations Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- - X 9.8989517 0.0000000 0.0000000 - Y 0.0000000 8.7270686 0.0000000 - Z 0.0000000 0.0000000 9.1314737 + X 9.8989544 -0.0000000 -0.0000000 + Y -0.0000000 8.7271014 -0.0000000 + Z -0.0000000 -0.0000000 9.1314799 ----------------------------------------------- - Eigenvalues = 9.8989517 8.7270686 9.1314737 - Isotropic = 9.2524980 - Anisotropic = 1.0309888 + Eigenvalues = 9.8989544 8.7271014 9.1314799 + Isotropic = 9.2525119 + Anisotropic = 1.0309652 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): @@ -1553,71 +1556,54 @@ Iterative solution of linear equations Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0976012 - Dipole moment 0.7444468558 A.U. - DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7444468558 DMZEFC 0.0000000000 + Dipole moment 0.7444492279 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7444492279 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7444468558 A.U. + Total dipole 0.7444492279 A.U. - Dipole moment 1.8922094686 Debye(s) - DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000001 DMYEFC 0.0000000000 - DMZ -1.8922094686 DMZEFC 0.0000000000 + Dipole moment 1.8922154980 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8922154980 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8922094686 DEBYE(S) + Total dipole 1.8922154980 DEBYE(S) 1 a.u. = 2.541766 Debyes - Task times cpu: 6.5s wall: 8.5s + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 631 619 2.02e+05 9373 2.33e+05 179 0 1057 -number of processes/call -2.91e+11 5.05e+13 -6.84e+12 0.00e+00 0.00e+00 -bytes total: 7.18e+07 7.71e+06 7.50e+07 3.28e+02 0.00e+00 8.46e+03 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 524472 bytes MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 70, address 0x55818c80ac28: - type of elements: double precision - number of elements: 6291456 - address of client space: 0x55818c80ac80 - index for client space: 6455563 - total number of bytes: 50331744 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 23 62 - current total bytes 50331744 0 - maximum total bytes 52598096 22511576 - maximum total K-bytes 52599 22512 - maximum total M-bytes 53 23 - - - NWChem Input Module - ------------------- - - - - - + current number of blocks 0 0 + maximum number of blocks 22 62 + current total bytes 0 0 + maximum total bytes 694784 22511528 + maximum total K-bytes 695 22512 + maximum total M-bytes 1 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1643,27 +1629,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 8.0s wall: 10.4s + Total times cpu: 2.0s wall: 2.0s diff --git a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out index e9b540c472..04d7cdb541 100644 --- a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out +++ b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out @@ -1,4 +1,5 @@ - argument 1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -53,7 +54,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- @@ -61,7 +62,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -86,21 +87,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem - date = Thu Jul 1 11:26:44 2021 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 23:16:04 2026 - compiled = Wed_Jun_30_22:43:23_2021 - source = /Users/edo/nwchem/nwchem-cache1 - nwchem branch = 7.0.0 - nwchem revision = 81fb0583ab - ga revision = 5.8.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw prefix = libxc_he2p_wb97. data base = ./libxc_he2p_wb97.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -108,10 +109,10 @@ task dft Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -261,7 +262,7 @@ task dft fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -420,7 +421,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -438,7 +439,7 @@ task dft Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 + he 0.35 70 10.0 590 Grid pruning is: on Number of quadrature shells: 70 Spatial weights used: Erf1 @@ -527,43 +528,44 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0027212051 -6.77D+00 2.17D-03 5.00D-02 0.3 + d= 0,ls=0.0,diis 1 -5.0027230943 -6.77D+00 2.17D-03 5.00D-02 0.3 3.64D-04 2.88D-03 - d= 0,ls=0.0,diis 2 -5.0112205271 -8.50D-03 2.86D-04 3.20D-04 0.5 + d= 0,ls=0.0,diis 2 -5.0112219889 -8.50D-03 2.86D-04 3.20D-04 0.4 1.38D-04 5.19D-04 - d= 0,ls=0.0,diis 3 -5.0114132426 -1.93D-04 6.88D-05 1.43D-05 0.6 + d= 0,ls=0.0,diis 3 -5.0114146868 -1.93D-04 6.87D-05 1.43D-05 0.4 4.44D-05 2.01D-05 - d= 0,ls=0.0,diis 4 -5.0114230682 -9.83D-06 2.29D-06 2.05D-08 0.8 + d= 0,ls=0.0,diis 4 -5.0114245078 -9.82D-06 2.29D-06 2.05D-08 0.5 4.28D-06 7.40D-08 - d= 0,ls=0.0,diis 5 -5.0114231031 -3.49D-08 2.33D-07 8.90D-11 0.9 - 1.51D-07 2.22D-10 - d= 0,ls=0.0,diis 6 -5.0114231033 -1.26D-10 1.82D-08 2.12D-12 1.1 + d= 0,ls=0.0,diis 5 -5.0114245427 -3.49D-08 2.33D-07 8.92D-11 0.5 + 1.50D-07 2.22D-10 + d= 0,ls=0.0,diis 6 -5.0114245428 -1.26D-10 1.82D-08 2.12D-12 0.6 1.19D-08 1.74D-12 - Total DFT energy = -5.011423103263 - One electron energy = -8.676722920623 - Coulomb energy = 3.542841211177 - Exchange-Corr. energy = -1.641465557150 + Total DFT energy = -5.011424542840 + One electron energy = -8.676723895903 + Coulomb energy = 3.542840118145 + Exchange-Corr. energy = -1.641464928414 Nuclear repulsion energy = 1.763924163332 - Numeric. integr. density = 3.000000028203 + Numeric. integr. density = 3.000000035713 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -589,28 +591,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.736 0.736 0.999 0.808 0.808 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.768 0.768 0.999 0.777 0.777 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 16 15 17 18 19 22 - overlap 0.999 0.999 1.000 1.000 0.778 0.778 0.999 1.000 1.000 0.892 + beta 11 12 14 13 16 15 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.996 0.996 0.999 1.000 1.000 0.737 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 20 23 24 25 26 27 28 29 30 - overlap 0.892 1.000 0.767 0.767 1.000 0.893 0.893 1.000 1.000 1.000 + beta 22 20 23 24 25 27 26 28 29 30 + overlap 0.737 1.000 0.999 0.999 1.000 0.784 0.784 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 35 34 36 37 38 39 41 - overlap 1.000 0.914 0.914 1.000 1.000 1.000 1.000 0.995 0.995 0.840 + beta 31 32 33 35 34 37 36 38 39 40 + overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.783 0.783 0.949 alpha 41 42 43 44 45 46 - beta 40 42 44 43 45 46 - overlap 0.840 1.000 0.935 0.935 1.000 1.000 + beta 41 42 44 43 45 46 + overlap 0.949 1.000 0.940 0.940 1.000 1.000 -------------------------- Expectation value of S2: @@ -649,7 +651,639 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 10.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014133 + 2 he 0.000000 0.000000 -1.133836 0.000000 0.000000 -0.014133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.14 | + ---------------------------------------- + | WALL | 0.00 | 0.14 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -5.01142454 0.0D+00 0.01413 0.01413 0.00000 0.00000 0.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.20000 0.01413 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0120385251 -6.83D+00 1.59D-04 2.71D-04 0.8 + 9.56D-05 1.86D-04 + d= 0,ls=0.0,diis 2 -5.0121216681 -8.31D-05 3.39D-05 5.76D-06 0.9 + 2.29D-05 3.11D-06 + d= 0,ls=0.0,diis 3 -5.0121242742 -2.61D-06 4.62D-06 8.82D-08 0.9 + 4.46D-06 1.07D-07 + d= 0,ls=0.0,diis 4 -5.0121243459 -7.17D-08 5.43D-07 9.64D-10 1.0 + 4.48D-07 1.02D-09 + d= 0,ls=0.0,diis 5 -5.0121243467 -7.98D-10 5.72D-08 6.55D-12 1.0 + 1.80D-08 3.01D-12 + + + Total DFT energy = -5.012124346686 + One electron energy = -8.761104582142 + Coulomb energy = 3.578615501915 + Exchange-Corr. energy = -1.647789796693 + Nuclear repulsion energy = 1.818154530233 + + Numeric. integr. density = 3.000000009737 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.981 0.981 0.999 1.000 1.000 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.999 1.000 0.999 0.999 1.000 0.999 0.999 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 35 34 36 37 39 38 41 + overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.999 0.999 1.000 + + + alpha 41 42 43 44 45 46 + beta 40 42 43 44 45 46 + overlap 1.000 1.000 0.998 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7525 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.686582757491 0.000000000000 0.000000000000 + 0.000000000000 9.686582757491 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012124 mode=downhill + new step= 1.87 predicted energy= -5.012317 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.56660013 + 2 he 2.0000 0.00000000 0.00000000 -0.56660013 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8679037210 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0121629489 -6.88D+00 1.58D-04 2.54D-04 1.1 + 8.83D-05 1.69D-04 + d= 0,ls=0.0,diis 2 -5.0122376681 -7.47D-05 3.36D-05 5.33D-06 1.2 + 2.14D-05 2.81D-06 + d= 0,ls=0.0,diis 3 -5.0122400489 -2.38D-06 4.57D-06 8.07D-08 1.2 + 4.22D-06 9.76D-08 + d= 0,ls=0.0,diis 4 -5.0122401143 -6.54D-08 5.34D-07 8.42D-10 1.3 + 4.18D-07 9.18D-10 + d= 0,ls=0.0,diis 5 -5.0122401150 -7.07D-10 6.04D-08 6.18D-12 1.3 + 2.01D-08 2.52D-12 + + + Total DFT energy = -5.012240114979 + One electron energy = -8.837623632425 + Coulomb energy = 3.611164126088 + Exchange-Corr. energy = -1.653684329602 + Nuclear repulsion energy = 1.867903720959 + + Numeric. integr. density = 3.000000024933 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.882 0.882 0.999 0.792 0.792 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 16 15 17 21 20 18 + overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 0.976 0.976 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 25 27 26 28 29 30 + overlap 1.000 1.000 0.722 0.722 1.000 0.921 0.921 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 37 36 39 38 41 + overlap 1.000 0.987 0.987 1.000 1.000 1.000 1.000 0.878 0.878 0.983 + + + alpha 41 42 43 44 45 46 + beta 40 42 43 44 45 46 + overlap 0.983 0.992 0.992 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7523 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.177474860852 0.000000000000 0.000000000000 + 0.000000000000 9.177474860852 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -716,21 +1350,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.133836 0.000000 0.000000 0.014180 - 2 he 0.000000 0.000000 -1.133836 0.000000 -0.000000 -0.014180 + 1 he 0.000000 0.000000 1.070719 0.000000 0.000000 -0.002526 + 2 he 0.000000 0.000000 -1.070719 0.000000 0.000000 0.002526 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.66 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.01142310 0.0D+00 0.01418 0.01418 0.00000 0.00000 1.8 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -5.01224011 -8.2D-04 0.00253 0.00253 0.03644 0.06312 1.5 @@ -742,7 +1376,7 @@ task dft Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20000 0.01418 + 1 Stretch 1 2 1.13320 -0.00253 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -799,7 +1433,287 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 1.000 + hyb_gga_xc_wb97 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_he2p_wb97.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 3148677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0122504864 -6.86D+00 5.35D-05 2.93D-05 1.6 + 2.97D-05 1.91D-05 + d= 0,ls=0.0,diis 2 -5.0122589506 -8.46D-06 1.14D-05 6.02D-07 1.6 + 7.26D-06 3.22D-07 + d= 0,ls=0.0,diis 3 -5.0122592209 -2.70D-07 1.54D-06 9.17D-09 1.7 + 1.43D-06 1.10D-08 + d= 0,ls=0.0,diis 4 -5.0122592283 -7.40D-09 1.76D-07 9.23D-11 1.7 + 1.38D-07 1.00D-10 + d= 0,ls=0.0,diis 5 -5.0122592284 -7.75D-11 1.99D-08 6.90D-13 1.8 + 6.69D-09 2.82D-13 + + + Total DFT energy = -5.012259228376 + One electron energy = -8.812269625259 + Coulomb energy = 3.600369450869 + Exchange-Corr. energy = -1.651715098089 + Nuclear repulsion energy = 1.851356044103 + + Numeric. integr. density = 3.000000021623 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 1.0 1.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 0.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.772 0.772 0.999 0.930 0.930 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 21 + overlap 0.999 0.999 1.000 1.000 0.855 0.855 0.999 1.000 1.000 0.807 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 24 23 25 26 27 28 29 30 + overlap 0.807 1.000 0.972 0.972 1.000 0.866 0.866 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.905 0.905 1.000 1.000 1.000 1.000 1.000 1.000 0.996 + + + alpha 41 42 43 44 45 46 + beta 40 43 42 44 45 46 + overlap 0.996 0.975 0.975 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 9.342267136234 0.000000000000 0.000000000000 + 0.000000000000 9.342267136234 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-4.8D-05 hess= 2.9D-05 energy= -5.012259 mode=downhill + new step= 0.83 predicted energy= -5.012260 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "he2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 he 2.0000 0.00000000 0.00000000 0.57078791 + 2 he 2.0000 0.00000000 0.00000000 -0.57078791 + + Atomic Mass + ----------- + + he 4.002600 + + + Effective nuclear repulsion energy (a.u.) 1.8541992055 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1g 9 + a1u 0 + a2g 0 + a2u 9 + b1g 2 + b1u 2 + b2g 2 + b2u 2 + eg 10 + eu 10 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 46 + number of shells: 18 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -882,39 +1796,38 @@ task dft Time after variat. SCF: 1.8 Time prior to 1st pass: 1.8 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0120393347 -6.83D+00 1.60D-04 2.73D-04 2.0 - 9.59D-05 1.88D-04 - d= 0,ls=0.0,diis 2 -5.0121230469 -8.37D-05 3.40D-05 5.80D-06 2.2 - 2.30D-05 3.14D-06 - d= 0,ls=0.0,diis 3 -5.0121256720 -2.63D-06 4.63D-06 8.87D-08 2.3 - 4.47D-06 1.08D-07 - d= 0,ls=0.0,diis 4 -5.0121257442 -7.22D-08 5.45D-07 9.71D-10 2.5 - 4.49D-07 1.03D-09 - d= 0,ls=0.0,diis 5 -5.0121257450 -8.04D-10 5.74D-08 6.59D-12 2.7 - 1.80D-08 3.01D-12 + d= 0,ls=0.0,diis 1 -5.0122597877 -6.87D+00 9.12D-06 8.50D-07 1.9 + 5.08D-06 5.59D-07 + d= 0,ls=0.0,diis 2 -5.0122600352 -2.48D-07 1.94D-06 1.76D-08 1.9 + 1.24D-06 9.39D-09 + d= 0,ls=0.0,diis 3 -5.0122600431 -7.90D-09 2.63D-07 2.68D-10 2.0 + 2.44D-07 3.22D-10 + d= 0,ls=0.0,diis 4 -5.0122600433 -2.16D-10 3.02D-08 2.73D-12 2.0 + 2.37D-08 2.97D-12 - Total DFT energy = -5.012125744985 - One electron energy = -8.761393251472 - Coulomb energy = 3.578738117971 - Exchange-Corr. energy = -1.647811762010 - Nuclear repulsion energy = 1.818341150527 + Total DFT energy = -5.012260043320 + One electron energy = -8.816632884080 + Coulomb energy = 3.602226671122 + Exchange-Corr. energy = -1.652053035851 + Nuclear repulsion energy = 1.854199205490 - Numeric. integr. density = 3.000000009773 + Numeric. integr. density = 3.000000022513 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -940,312 +1853,33 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.926 0.926 0.999 0.790 0.790 0.998 + beta 1 2 3 4 6 5 7 9 8 10 + overlap 0.999 0.998 0.999 0.998 0.819 0.819 0.999 0.869 0.869 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.816 0.816 0.999 1.000 1.000 0.762 + overlap 0.999 0.999 1.000 1.000 0.995 0.995 0.999 1.000 1.000 0.788 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.762 1.000 0.833 0.833 1.000 0.772 0.772 1.000 1.000 1.000 + beta 21 22 24 23 25 27 26 28 29 30 + overlap 0.788 1.000 0.925 0.925 1.000 0.953 0.953 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 35 34 36 37 38 39 40 - overlap 1.000 0.960 0.960 1.000 1.000 1.000 1.000 0.784 0.784 0.995 - - - alpha 41 42 43 44 45 46 - beta 41 42 43 44 45 46 - overlap 0.995 1.000 0.993 0.993 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7525 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.684594549553 0.000000000000 0.000000000000 - 0.000000000000 9.684594549553 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy= -5.012126 mode=downhill - new step= 1.85 predicted energy= -5.012315 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.56672640 - 2 he 2.0000 0.00000000 0.00000000 -0.56672640 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8674875668 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003483 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0121660036 -6.88D+00 1.56D-04 2.48D-04 2.9 - 8.73D-05 1.65D-04 - d= 0,ls=0.0,diis 2 -5.0122389143 -7.29D-05 3.32D-05 5.20D-06 3.0 - 2.12D-05 2.74D-06 - d= 0,ls=0.0,diis 3 -5.0122412373 -2.32D-06 4.52D-06 7.88D-08 3.2 - 4.16D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -5.0122413011 -6.38D-08 5.27D-07 8.22D-10 3.3 - 4.12D-07 8.95D-10 - d= 0,ls=0.0,diis 5 -5.0122413018 -6.90D-10 5.96D-08 6.03D-12 3.5 - 1.99D-08 2.46D-12 - - - Total DFT energy = -5.012241301836 - One electron energy = -8.836987227222 - Coulomb energy = 3.610893067963 - Exchange-Corr. energy = -1.653634709377 - Nuclear repulsion energy = 1.867487566799 - - Numeric. integr. density = 3.000000024899 - - Total iterative time = 0.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 8 9 10 - overlap 0.999 0.998 0.999 0.998 0.840 0.840 0.999 0.824 0.824 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 21 20 18 - overlap 0.999 0.999 1.000 1.000 0.917 0.917 0.999 0.856 0.856 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 24 23 25 26 27 28 29 30 - overlap 1.000 1.000 0.929 0.929 1.000 0.856 0.856 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.931 0.931 1.000 1.000 1.000 1.000 0.795 0.795 0.997 + beta 31 33 32 34 35 37 36 38 39 41 + overlap 1.000 0.945 0.945 1.000 1.000 1.000 1.000 0.746 0.746 0.910 alpha 41 42 43 44 45 46 beta 40 43 42 44 45 46 - overlap 0.997 0.847 0.847 1.000 1.000 1.000 + overlap 0.910 0.979 0.979 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 0.7523 (Exact = 0.7500) + = 0.7524 (Exact = 0.7500) center of mass @@ -1254,8 +1888,8 @@ task dft moments of inertia (a.u.) ------------------ - 9.181565565332 0.000000000000 0.000000000000 - 0.000000000000 9.181565565332 0.000000000000 + 9.313638918906 0.000000000000 0.000000000000 + 0.000000000000 9.313638918906 0.000000000000 0.000000000000 0.000000000000 0.000000000000 General Information @@ -1279,7 +1913,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -1346,649 +1980,21 @@ task dft atom coordinates gradient x y z x y z - 1 he 0.000000 0.000000 1.070958 0.000000 0.000000 -0.002448 - 2 he 0.000000 0.000000 -1.070958 0.000000 0.000000 0.002448 + 1 he 0.000000 0.000000 1.078633 0.000000 0.000000 -0.000011 + 2 he 0.000000 0.000000 -1.078633 0.000000 0.000000 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.65 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.01224130 -8.2D-04 0.00245 0.00245 0.03630 0.06288 4.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.13345 -0.00245 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 4.2 - Time prior to 1st pass: 4.2 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122511226 -6.86D+00 5.17D-05 2.74D-05 4.4 - 2.87D-05 1.79D-05 - d= 0,ls=0.0,diis 2 -5.0122590403 -7.92D-06 1.10D-05 5.63D-07 4.5 - 7.02D-06 3.01D-07 - d= 0,ls=0.0,diis 3 -5.0122592931 -2.53D-07 1.49D-06 8.58D-09 4.7 - 1.38D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -5.0122593001 -6.92D-09 1.70D-07 8.63D-11 4.9 - 1.33D-07 9.39D-11 - d= 0,ls=0.0,diis 5 -5.0122593001 -7.26D-11 1.93D-08 6.46D-13 5.0 - 6.47D-09 2.64D-13 - - - Total DFT energy = -5.012259300125 - One electron energy = -8.812462012953 - Coulomb energy = 3.600451327660 - Exchange-Corr. energy = -1.651729981443 - Nuclear repulsion energy = 1.851481366612 - - Numeric. integr. density = 3.000000021664 - - Total iterative time = 0.8s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.967 0.967 0.999 0.758 0.758 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 21 - overlap 0.999 0.999 1.000 1.000 0.820 0.820 0.999 1.000 1.000 0.776 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.776 1.000 0.816 0.816 1.000 0.773 0.773 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 38 39 40 - overlap 1.000 0.876 0.876 1.000 1.000 1.000 1.000 0.877 0.877 0.995 - - - alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 0.995 0.763 0.763 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7524 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.341002465954 0.000000000000 0.000000000000 - 0.000000000000 9.341002465954 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - Line search: - step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy= -5.012259 mode=downhill - new step= 0.83 predicted energy= -5.012260 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "he2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57078881 - 2 he 2.0000 0.00000000 0.00000000 -0.57078881 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.8541962898 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he aug-cc-pvtz 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a1g 9 - a1u 0 - a2g 0 - a2u 9 - b1g 2 - b1u 2 - b2g 2 - b2u 2 - eg 10 - eu 10 - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u 5 eu - 6 eu 7 a1g 8 eg 9 eg 10 a2u - 11 a1g 12 a2u - - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 - - Grid_pts file = ./libxc_he2p_wb97.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122598102 -6.87D+00 8.71D-06 7.75D-07 5.2 - 4.85D-06 5.10D-07 - d= 0,ls=0.0,diis 2 -5.0122600360 -2.26D-07 1.86D-06 1.61D-08 5.4 - 1.18D-06 8.56D-09 - d= 0,ls=0.0,diis 3 -5.0122600432 -7.20D-09 2.51D-07 2.44D-10 5.5 - 2.33D-07 2.94D-10 - d= 0,ls=0.0,diis 4 -5.0122600434 -1.97D-10 2.89D-08 2.49D-12 5.7 - 2.26D-08 2.70D-12 - - - Total DFT energy = -5.012260043357 - One electron energy = -8.816628411353 - Coulomb energy = 3.602224760588 - Exchange-Corr. energy = -1.652052682373 - Nuclear repulsion energy = 1.854196289781 - - Numeric. integr. density = 3.000000022512 - - Total iterative time = 0.6s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 0.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 5 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.923 0.923 0.999 0.853 0.853 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.810 0.810 0.999 1.000 1.000 0.929 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.929 1.000 0.997 0.997 1.000 0.872 0.872 1.000 1.000 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 39 38 40 - overlap 1.000 0.724 0.724 1.000 1.000 1.000 1.000 0.998 0.998 0.958 - - - alpha 41 42 43 44 45 46 - beta 41 43 42 44 45 46 - overlap 0.958 0.722 0.722 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7524 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 9.313668210173 0.000000000000 0.000000000000 - 0.000000000000 9.313668210173 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 3 - Alpha electrons : 2 - Beta electrons : 1 - Charge : 1 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 46 - number of shells: 18 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 5.1.5 - Hartree-Fock (Exact) Exchange 1.000 - hyb_gga_xc_wb97 1.000 - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.40 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 9.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - Using symmetry - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 1.078634 0.000000 0.000000 -0.000010 - 2 he 0.000000 0.000000 -1.078634 0.000000 0.000000 0.000010 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.65 | - ---------------------------------------- - | WALL | 0.00 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.01226004 -1.9D-05 0.00001 0.00001 0.00443 0.00768 6.4 +@ 2 -5.01226004 -2.0D-05 0.00001 0.00001 0.00457 0.00791 2.2 ok ok @@ -2057,7 +2063,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2138,35 +2144,36 @@ task dft 6 eu 7 a1g 8 eg 9 eg 10 a2u 11 a1g 12 a2u - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003463 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909836 - Stack Space remaining (MW): 13.11 13106708 + Heap Space remaining (MW): 26.15 26152262 + Stack Space remaining (MW): 26.21 26213900 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.79D-07 3.19D-10 6.6 - 9.76D-08 2.07D-10 - d= 0,ls=0.0,diis 2 -5.0122600437 -9.26D-11 3.80D-08 6.61D-12 6.7 - 2.37D-08 3.43D-12 + d= 0,ls=0.0,diis 1 -5.0122600436 -6.87D+00 1.88D-07 3.53D-10 2.3 + 1.03D-07 2.29D-10 + d= 0,ls=0.0,diis 2 -5.0122600437 -1.02D-10 3.99D-08 7.30D-12 2.3 + 2.50D-08 3.79D-12 - Total DFT energy = -5.012260043693 - One electron energy = -8.816544309111 - Coulomb energy = 3.602188807186 - Exchange-Corr. energy = -1.652045915767 - Nuclear repulsion energy = 1.854141373998 + Total DFT energy = -5.012260043691 + One electron energy = -8.816544473239 + Coulomb energy = 3.602188876373 + Exchange-Corr. energy = -1.652045923173 + Nuclear repulsion energy = 1.854141476349 Numeric. integr. density = 3.000000022496 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -2192,28 +2199,28 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 0.999 0.998 0.999 0.998 0.982 0.982 0.999 0.716 0.716 0.998 + beta 1 2 3 4 6 5 7 8 9 10 + overlap 0.999 0.998 0.999 0.998 0.858 0.858 0.999 0.992 0.992 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 16 15 17 18 19 20 - overlap 0.999 0.999 1.000 1.000 0.879 0.879 0.999 1.000 1.000 0.755 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.863 0.863 0.999 1.000 1.000 0.807 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.755 1.000 0.731 0.731 1.000 0.752 0.752 1.000 1.000 1.000 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.807 1.000 0.861 0.861 1.000 0.877 0.877 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 33 32 34 35 37 36 39 38 41 - overlap 1.000 0.974 0.974 1.000 1.000 1.000 1.000 0.840 0.840 0.744 + beta 31 32 33 34 35 37 36 39 38 41 + overlap 1.000 0.990 0.990 1.000 1.000 1.000 1.000 0.985 0.985 0.998 alpha 41 42 43 44 45 46 beta 40 43 42 44 45 46 - overlap 0.744 0.789 0.789 1.000 1.000 1.000 + overlap 0.998 0.941 0.941 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -2227,11 +2234,11 @@ task dft moments of inertia (a.u.) ------------------ - 9.314219921020 0.000000000000 0.000000000000 - 0.000000000000 9.314219921020 0.000000000000 + 9.314218892709 0.000000000000 0.000000000000 + 0.000000000000 9.314218892709 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Line search: - step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy= -5.012260 mode=accept + step= 1.00 grad=-7.2D-10 hess= 3.5D-10 energy= -5.012260 mode=accept new step= 1.00 predicted energy= -5.012260 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2249,8 +2256,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080572 - 2 he 2.0000 0.00000000 0.00000000 -0.57080572 + 1 he 2.0000 0.00000000 0.00000000 0.57080569 + 2 he 2.0000 0.00000000 0.00000000 -0.57080569 Atomic Mass ----------- @@ -2258,7 +2265,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541413740 + Effective nuclear repulsion energy (a.u.) 1.8541414763 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2309,7 +2316,7 @@ task dft The DFT is already converged - Total DFT energy = -5.012260043693 + Total DFT energy = -5.012260043691 General Information @@ -2333,7 +2340,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2406,15 +2413,15 @@ task dft ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.65 | + | WALL | 0.00 | 0.15 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 +@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 ok ok ok ok @@ -2436,7 +2443,7 @@ task dft Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.01226004 -3.4D-10 0.00000 0.00000 0.00002 0.00003 7.4 +@ 3 -5.01226004 -3.7D-10 0.00000 0.00000 0.00002 0.00003 2.5 ok ok ok ok @@ -2459,8 +2466,8 @@ task dft No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 0.57080572 - 2 he 2.0000 0.00000000 0.00000000 -0.57080572 + 1 he 2.0000 0.00000000 0.00000000 0.57080569 + 2 he 2.0000 0.00000000 0.00000000 -0.57080569 Atomic Mass ----------- @@ -2468,7 +2475,7 @@ task dft he 4.002600 - Effective nuclear repulsion energy (a.u.) 1.8541413740 + Effective nuclear repulsion energy (a.u.) 1.8541414763 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2504,7 +2511,7 @@ task dft 1 Stretch 1 2 1.14161 -0.05839 - Task times cpu: 7.3s wall: 7.3s + Task times cpu: 2.3s wall: 2.3s NWChem Input Module @@ -2549,7 +2556,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2629,41 +2636,42 @@ task dft HOMO = -1.998921 LUMO = -0.495551 - Time after variat. SCF: 7.4 - Time prior to 1st pass: 7.4 + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003463 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909980 - Stack Space remaining (MW): 13.11 13106884 + Heap Space remaining (MW): 26.15 26152358 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9948959143 -1.99D+00 1.59D-03 2.65D-03 7.5 + d= 0,ls=0.0,diis 1 -1.9948953783 -1.99D+00 1.59D-03 2.65D-03 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9953966580 -5.01D-04 2.32D-04 4.61D-05 7.5 + d= 0,ls=0.0,diis 2 -1.9953961278 -5.01D-04 2.32D-04 4.61D-05 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9954103669 -1.37D-05 5.05D-06 4.01D-08 7.5 + d= 0,ls=0.0,diis 3 -1.9954103671 -1.42D-05 5.01D-06 3.98D-08 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9954103819 -1.49D-08 1.41D-07 1.03D-11 7.6 + d= 0,ls=0.0,diis 4 -1.9954103819 -1.48D-08 1.41D-07 1.04D-11 2.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9954103819 -2.87D-12 6.99D-09 3.51D-14 7.6 + d= 0,ls=0.0,diis 5 -1.9954103819 -2.89D-12 6.57D-09 3.17D-14 2.6 0.00D+00 0.00D+00 - Total DFT energy = -1.995410381896 - One electron energy = -1.998365113573 - Coulomb energy = 0.619242791187 - Exchange-Corr. energy = -0.616288059510 + Total DFT energy = -1.995410381891 + One electron energy = -1.998365113591 + Coulomb energy = 0.619242792435 + Exchange-Corr. energy = -0.616288060735 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.000000000000 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -2672,18 +2680,18 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 8 9 7 - overlap 1.000 0.961 0.641 0.775 0.840 0.961 0.537 0.747 0.701 0.708 + beta 1 2 3 5 4 6 10 7 7 11 + overlap 0.919 0.918 0.876 0.892 0.969 0.930 0.716 0.750 0.595 0.826 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 12 15 16 17 18 19 20 - overlap 0.625 0.613 0.704 0.780 1.000 0.803 0.873 0.754 0.930 0.988 + beta 8 13 12 14 15 16 17 18 19 20 + overlap 0.786 0.911 0.913 0.985 0.993 0.865 0.857 0.739 0.961 0.851 alpha 21 22 23 - beta 22 23 21 - overlap 0.856 0.687 0.693 + beta 22 22 23 + overlap 0.705 0.707 0.982 -------------------------- Expectation value of S2: @@ -2691,7 +2699,7 @@ task dft = 0.7500 (Exact = 0.7500) - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2736,7 +2744,7 @@ task dft XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 1.000 hyb_gga_xc_wb97 1.000 @@ -2787,45 +2795,46 @@ task dft - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + Local filesystem for scratch_dir Grid_pts file = ./libxc_he2p_wb97.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1003453 + Max. records in memory = 5 Max. recs in file = 3148677 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.91 12909980 - Stack Space remaining (MW): 13.11 13106884 + Heap Space remaining (MW): 26.15 26152358 + Stack Space remaining (MW): 26.21 26214076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7893480763 -2.79D+00 1.05D-02 2.87D-01 7.6 - 1.16D-02 2.70D-01 - d= 0,ls=0.0,diis 2 -2.9007820078 -1.11D-01 7.82D-04 6.06D-03 7.7 - 9.02D-04 6.68D-03 - d= 0,ls=0.0,diis 3 -2.9020562728 -1.27D-03 1.69D-04 4.03D-05 7.7 - 2.67D-04 6.55D-05 - d= 0,ls=0.0,diis 4 -2.9020745397 -1.83D-05 1.05D-05 2.22D-07 7.7 - 1.40D-05 1.10D-07 - d= 0,ls=0.0,diis 5 -2.9020747018 -1.62D-07 3.52D-06 6.99D-09 7.8 - 4.59D-06 1.27D-08 - d= 0,ls=0.0,diis 6 -2.9020747140 -1.22D-08 3.52D-07 3.60D-11 7.8 - 2.79D-07 1.93D-11 - d= 0,ls=0.0,diis 7 -2.9020747140 -3.45D-11 6.72D-09 1.13D-14 7.9 - 3.73D-09 1.32D-14 + d= 0,ls=0.0,diis 1 -2.8265973561 -2.83D+00 6.31D-03 1.02D-01 2.6 + 6.61D-03 8.04D-02 + d= 0,ls=0.0,diis 2 -2.8920163668 -6.54D-02 4.39D-03 1.31D-02 2.6 + 3.11D-03 7.42D-03 + d= 0,ls=0.0,diis 3 -2.9019894168 -9.97D-03 3.05D-04 7.31D-05 2.6 + 2.61D-04 1.48D-04 + d= 0,ls=0.0,diis 4 -2.9020694255 -8.00D-05 1.03D-04 5.07D-06 2.7 + 6.49D-05 2.08D-06 + d= 0,ls=0.0,diis 5 -2.9020745504 -5.12D-06 2.74D-05 1.43D-07 2.7 + 1.48D-05 6.74D-08 + d= 0,ls=0.0,diis 6 -2.9020747139 -1.64D-07 5.92D-07 1.27D-10 2.7 + 5.14D-07 1.09D-10 + d= 0,ls=0.0,diis 7 -2.9020747140 -8.47D-11 1.96D-08 3.14D-13 2.7 + 1.85D-08 5.01D-13 Total DFT energy = -2.902074714017 - One electron energy = -3.875505195257 - Coulomb energy = 2.031124125350 - Exchange-Corr. energy = -1.057693644110 + One electron energy = -3.875504869323 + Coulomb energy = 2.031123507608 + Exchange-Corr. energy = -1.057693352302 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999999975 - Total iterative time = 0.3s + Total iterative time = 0.1s @@ -2834,26 +2843,26 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 8 11 10 7 - overlap 1.000 1.000 0.883 0.714 0.700 1.000 0.730 0.941 0.857 0.629 + beta 1 2 4 3 5 6 10 7 11 8 + overlap 1.000 1.000 0.834 0.637 0.797 1.000 0.774 0.696 0.577 0.900 alpha 11 12 13 14 15 16 17 18 19 20 - beta 9 13 13 14 15 17 16 19 18 20 - overlap 0.753 0.661 0.738 0.801 1.000 0.890 0.724 0.683 0.762 0.801 + beta 9 13 12 14 15 16 17 18 20 19 + overlap 0.652 0.861 0.888 0.837 1.000 0.778 0.959 0.791 0.883 0.942 alpha 21 22 23 beta 22 21 23 - overlap 0.990 0.933 0.938 + overlap 0.707 0.748 0.958 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) + = 0.0000 (Exact = 0.0000) - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2865,17 +2874,6 @@ task dft No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2196 2102 1.47e+05 3.36e+04 1.35e+04 0 0 3930 -number of processes/call -5.66e+13 1.29e+14 -2.56e+14 0.00e+00 0.00e+00 -bytes total: 1.21e+08 3.56e+07 7.29e+07 0.00e+00 0.00e+00 3.14e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1083392 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2886,9 +2884,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 62 current total bytes 0 0 - maximum total bytes 1581016 22512552 - maximum total K-bytes 1582 22513 - maximum total M-bytes 2 23 + maximum total bytes 499512 22512568 + maximum total K-bytes 500 22513 + maximum total M-bytes 1 23 CITATION @@ -2924,24 +2922,25 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 7.9s wall: 7.9s + Total times cpu: 2.7s wall: 2.7s diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out index cc33bbd854..2ddf637884 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out @@ -1,6 +1,6 @@ - argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -66,26 +66,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 7.2.0 + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2022 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -101,21 +101,21 @@ task dft optimize Job information --------------- - hostname = t83.emsl.pnl.gov - program = /opt/nwchem/bin/nwchem - date = Mon Dec 12 17:44:31 2022 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 23:19:12 2026 - compiled = Mon_Dec_12_20:14:36_2022 - source = /nwchem - nwchem branch = 7.2.0 - nwchem revision = N/A - ga revision = 5.8.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw prefix = w2_mbk. data base = ./w2_mbk.db status = startup - nproc = 51 + nproc = 4 time left = -1s @@ -123,27 +123,27 @@ task dft optimize Memory information ------------------ - heap = 123883399 doubles = 945.2 Mbytes - stack = 123883395 doubles = 945.2 Mbytes - global = 70790513 doubles = 540.1 Mbytes (distinct from heap & stack) - total = 318557307 doubles = 2430.4 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . - 0 scratch = /big_scratch - - - - + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "w2" by 1.889725989 (inverse scale = 0.529177249) @@ -154,19 +154,19 @@ task dft optimize auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w2" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -175,13 +175,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -189,27 +189,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95570 @@ -225,8 +225,8 @@ task dft optimize 11 Torsion 1 3 4 5 58.13300 12 Torsion 1 3 4 6 -58.13300 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -237,7 +237,7 @@ task dft optimize O 0.06186349 -1.39054259 0.00000000 H -0.41358740 -1.71777240 -0.76387049 H -0.41358740 -1.71777240 0.76387049 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -275,27 +275,27 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "w1" -> " " --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -303,34 +303,34 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95743 2 Stretch 1 3 0.95743 3 Bend 2 1 3 105.82113 - - + + XYZ format geometry ------------------- 3 @@ -338,7 +338,7 @@ task dft optimize O 0.00000000 0.00000000 0.11547716 H -0.76373356 0.00000000 -0.46190863 H 0.76373356 0.00000000 -0.46190863 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -364,9 +364,6 @@ task dft optimize - library name resolved from: environment - library file name is: - **** WARNING Zero Coefficient **** on atom " bqO" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -390,16 +387,16 @@ task dft optimize * aug-pc-2 on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -423,38 +420,38 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -462,25 +459,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -524,546 +521,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1079,35 +536,35 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + bqO --- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004138 + 1 S 2.21730000E+03 0.004137 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -1115,46 +572,46 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004138 + 1 S 2.21730000E+03 0.004137 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -1162,34 +619,34 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -1198,23 +655,23 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -1241,40 +698,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1293,14 +726,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1313,7 +746,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1328,7 +761,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1339,12 +772,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -1353,68 +786,68 @@ task dft optimize 2-e energy = 36.600358 HOMO = -0.481527 LUMO = 0.008644 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir - WARNING: movecs_in_org=atomic not equal to movecs_in=./w2_mbk.movecs - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 28 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526711 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.87 25866780 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899499773 -8.56D+01 7.42D-03 3.89D-01 1.7 - d= 0,ls=0.0,diis 2 -76.3917988320 -1.85D-03 3.20D-03 4.18D-01 1.8 - d= 0,ls=0.0,diis 3 -76.4258010036 -3.40D-02 4.27D-04 8.78D-03 1.9 - d= 0,ls=0.0,diis 4 -76.4265178623 -7.17D-04 1.19D-04 1.39D-04 2.0 - d= 0,ls=0.0,diis 5 -76.4265294139 -1.16D-05 4.13D-05 9.40D-07 2.1 - d= 0,ls=0.0,diis 6 -76.4265296124 -1.99D-07 6.56D-06 2.85D-08 2.2 - d= 0,ls=0.0,diis 7 -76.4265296183 -5.90D-09 1.19D-06 4.95D-10 2.3 - d= 0,ls=0.0,diis 8 -76.4265296184 -1.36D-10 9.64D-08 5.92D-12 2.4 + d= 0,ls=0.0,diis 1 -76.3899500271 -8.56D+01 7.42D-03 3.89D-01 0.5 + d= 0,ls=0.0,diis 2 -76.3917989687 -1.85D-03 3.20D-03 4.18D-01 0.7 + d= 0,ls=0.0,diis 3 -76.4258013167 -3.40D-02 4.27D-04 8.78D-03 0.9 + d= 0,ls=0.0,diis 4 -76.4265181887 -7.17D-04 1.19D-04 1.39D-04 1.1 + d= 0,ls=0.0,diis 5 -76.4265297403 -1.16D-05 4.13D-05 9.40D-07 1.3 + d= 0,ls=0.0,diis 6 -76.4265299389 -1.99D-07 6.57D-06 2.85D-08 1.5 + d= 0,ls=0.0,diis 7 -76.4265299448 -5.90D-09 1.19D-06 4.95D-10 1.6 + d= 0,ls=0.0,diis 8 -76.4265299449 -1.37D-10 9.65D-08 5.92D-12 1.8 - Total DFT energy = -76.426529618440 - One electron energy = -123.077294240679 - Coulomb energy = 46.756046150418 - Exchange-Corr. energy = -9.295060550057 + Total DFT energy = -76.426529944902 + One electron energy = -123.077294876069 + Coulomb energy = 46.756046929765 + Exchange-Corr. energy = -9.295061020477 Nuclear repulsion energy = 9.189779021879 - Numeric. integr. density = 10.000000014574 - - Total iterative time = 0.9s + Numeric. integr. density = 10.000000012907 + Total iterative time = 1.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -1444,12 +877,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1479,565 +906,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -2056,14 +925,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2076,7 +945,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2091,7 +960,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2100,12 +969,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2117,22 +986,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000242 - 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000121 - 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000121 - + 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000245 + 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000122 + 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000122 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.50 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.50 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42652962 0.0D+00 0.00106 0.00094 0.00000 0.00000 2.9 +@ 0 -76.42652994 0.0D+00 0.00107 0.00094 0.00000 0.00000 2.7 @@ -2141,22 +1010,22 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95743 0.00106 - 2 Stretch 1 3 0.95743 0.00106 - 3 Bend 2 1 3 105.82113 0.00063 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95743 0.00107 + 2 Stretch 1 3 0.95743 0.00107 + 3 Bend 2 1 3 105.82113 0.00062 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2164,12 +1033,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2179,554 +1042,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2757,16 +1072,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2783,14 +1088,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2809,14 +1114,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2829,7 +1134,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2844,7 +1149,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2860,129 +1165,130 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + Local filesystem for scratch_dir - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 28 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526447 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.87 25866780 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265309686 -8.56D+01 6.92D-05 4.08D-05 3.1 - d= 0,ls=0.0,diis 2 -76.4265338654 -2.90D-06 2.56D-05 4.87D-06 3.2 - d= 0,ls=0.0,diis 3 -76.4265339359 -7.05D-08 8.08D-06 4.06D-06 3.3 - d= 0,ls=0.0,diis 4 -76.4265342621 -3.26D-07 2.11D-06 8.24D-09 3.4 - d= 0,ls=0.0,diis 5 -76.4265342629 -8.98D-10 6.17D-07 2.66D-10 3.5 + d= 0,ls=0.0,diis 1 -76.4265312862 -8.56D+01 6.91D-05 4.07D-05 2.9 + d= 0,ls=0.0,diis 2 -76.4265341778 -2.89D-06 2.56D-05 4.87D-06 3.1 + d= 0,ls=0.0,diis 3 -76.4265342486 -7.09D-08 8.07D-06 4.05D-06 3.3 + d= 0,ls=0.0,diis 4 -76.4265345745 -3.26D-07 2.10D-06 8.25D-09 3.5 + d= 0,ls=0.0,diis 5 -76.4265345754 -8.98D-10 6.18D-07 2.66D-10 3.7 - Total DFT energy = -76.426534262950 - One electron energy = -123.104372394352 - Coulomb energy = 46.768870612755 - Exchange-Corr. energy = -9.296672374851 - Nuclear repulsion energy = 9.205639893498 + Total DFT energy = -76.426534575396 + One electron energy = -123.104384962560 + Coulomb energy = 46.768878131163 + Exchange-Corr. energy = -9.296673538206 + Nuclear repulsion energy = 9.205645794206 - Numeric. integr. density = 10.000000014248 - - Total iterative time = 0.5s + Numeric. integr. density = 10.000000012489 + Total iterative time = 1.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09782824 + x = 0.00000000 y = 0.00000000 z = 0.09782266 moments of inertia (a.u.) ------------------ - 2.143197108382 0.000000000000 0.000000000000 - 0.000000000000 6.306633111564 0.000000000000 - 0.000000000000 0.000000000000 4.163436003182 + 2.143157719819 0.000000000000 0.000000000000 + 0.000000000000 6.306627233847 0.000000000000 + 0.000000000000 0.000000000000 4.163469514028 Line search: - step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426534 mode=accept - new step= 1.00 predicted energy= -76.426534 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426535 mode=accept + new step= 1.00 predicted energy= -76.426535 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11657001 - 2 H 1.0000 -0.76053560 0.00000000 -0.46245506 - 3 H 1.0000 0.76053560 0.00000000 -0.46245506 - + 1 O 8.0000 0.00000000 0.00000000 0.11656647 + 2 H 1.0000 -0.76053866 0.00000000 -0.46245328 + 3 H 1.0000 0.76053866 0.00000000 -0.46245328 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.2056398935 + Effective nuclear repulsion energy (a.u.) 9.2056457942 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0144563736 - + 0.0000000000 0.0000000000 0.0144094509 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2990,224 +1296,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3226,196 +1320,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3428,168 +1332,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3609,16 +1351,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426534262950 + Total DFT energy = -76.426534575396 **** WARNING Zero Coefficient **** on atom " O" @@ -3627,57 +1369,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3707,39 +1398,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3752,487 +1410,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -4251,14 +1429,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4271,7 +1449,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4286,7 +1464,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -4295,12 +1473,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -4312,22 +1490,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220285 0.000000 0.000000 -0.000899 - 2 H -1.437204 0.000000 -0.873913 0.000644 0.000000 0.000449 - 3 H 1.437204 0.000000 -0.873913 -0.000644 0.000000 0.000449 - + 1 O 0.000000 0.000000 0.220279 0.000000 0.000000 -0.000898 + 2 H -1.437210 0.000000 -0.873910 0.000644 0.000000 0.000449 + 3 H 1.437210 0.000000 -0.873910 -0.000644 0.000000 0.000449 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.50 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.50 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.42653426 -4.6D-06 0.00078 0.00064 0.00297 0.00605 4.0 +@ 1 -76.42653458 -4.6D-06 0.00078 0.00064 0.00297 0.00604 4.5 @@ -4336,585 +1514,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95587 -0.00078 2 Stretch 1 3 0.95587 -0.00078 - 3 Bend 2 1 3 105.43317 -0.00003 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 3 Bend 2 1 3 105.43390 -0.00003 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4977,14 +1591,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5003,14 +1617,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5023,7 +1637,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5038,7 +1652,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5054,128 +1668,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + Local filesystem for scratch_dir - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 28 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526711 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.87 25866780 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265349635 -8.56D+01 1.61D-05 4.89D-06 4.2 - d= 0,ls=0.0,diis 2 -76.4265352879 -3.24D-07 8.11D-06 8.71D-07 4.3 - d= 0,ls=0.0,diis 3 -76.4265353157 -2.79D-08 3.14D-06 5.18D-07 4.4 - d= 0,ls=0.0,diis 4 -76.4265353578 -4.21D-08 7.60D-07 2.93D-09 4.5 - d= 0,ls=0.0,diis 5 -76.4265353581 -3.20D-10 3.46D-07 6.73D-11 4.7 + d= 0,ls=0.0,diis 1 -76.4265352761 -8.56D+01 1.61D-05 4.88D-06 4.7 + d= 0,ls=0.0,diis 2 -76.4265356001 -3.24D-07 8.11D-06 8.70D-07 4.9 + d= 0,ls=0.0,diis 3 -76.4265356279 -2.78D-08 3.14D-06 5.17D-07 5.1 + d= 0,ls=0.0,diis 4 -76.4265356699 -4.20D-08 7.60D-07 2.92D-09 5.3 + d= 0,ls=0.0,diis 5 -76.4265356703 -3.20D-10 3.46D-07 6.72D-11 5.5 - Total DFT energy = -76.426535358144 - One electron energy = -123.091679000027 - Coulomb energy = 46.762612614790 - Exchange-Corr. energy = -9.295918126954 - Nuclear repulsion energy = 9.198449154048 + Total DFT energy = -76.426535670262 + One electron energy = -123.091697327955 + Coulomb energy = 46.762623268738 + Exchange-Corr. energy = -9.295919626571 + Nuclear repulsion energy = 9.198458015526 - Numeric. integr. density = 10.000000014294 - - Total iterative time = 0.5s + Numeric. integr. density = 10.000000012431 + Total iterative time = 1.0s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09837713 + x = 0.00000000 y = 0.00000000 z = 0.09836969 moments of inertia (a.u.) ------------------ - 2.147074849561 0.000000000000 0.000000000000 - 0.000000000000 6.316465524404 0.000000000000 - 0.000000000000 0.000000000000 4.169390674844 + 2.147022231370 0.000000000000 0.000000000000 + 0.000000000000 6.316456274144 0.000000000000 + 0.000000000000 0.000000000000 4.169434042774 Line search: - step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426535 mode=accept - new step= 1.00 predicted energy= -76.426535 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426536 mode=accept + new step= 1.00 predicted energy= -76.426536 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11691907 - 2 H 1.0000 -0.76107928 0.00000000 -0.46262959 - 3 H 1.0000 0.76107928 0.00000000 -0.46262959 - + 1 O 8.0000 0.00000000 0.00000000 0.11691434 + 2 H 1.0000 -0.76108324 0.00000000 -0.46262722 + 3 H 1.0000 0.76108324 0.00000000 -0.46262722 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1984491540 + Effective nuclear repulsion energy (a.u.) 9.1984580155 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0190737298 - + 0.0000000000 0.0000000000 0.0190111035 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5207,570 +1822,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5802,16 +1853,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535358144 + Total DFT energy = -76.426535670262 **** WARNING Zero Coefficient **** on atom " O" @@ -5832,66 +1883,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5921,511 +1912,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -6444,14 +1931,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6464,7 +1951,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6479,7 +1966,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6488,12 +1975,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -6505,22 +1992,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220945 0.000000 0.000000 0.000011 - 2 H -1.438231 0.000000 -0.874243 -0.000004 0.000000 -0.000006 - 3 H 1.438231 0.000000 -0.874243 0.000004 0.000000 -0.000006 - + 1 O 0.000000 0.000000 0.220936 0.000000 0.000000 0.000011 + 2 H -1.438239 0.000000 -0.874239 -0.000004 0.000000 -0.000005 + 3 H 1.438239 0.000000 -0.874239 0.000004 0.000000 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.06 | + | CPU | 0.00 | 0.50 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.00 | 0.50 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.42653536 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.2 +@ 2 -76.42653567 -1.1D-06 0.00001 0.00001 0.00055 0.00103 6.4 ok ok @@ -6529,27 +2016,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95662 0.00001 2 Stretch 1 3 0.95662 0.00001 - 3 Bend 2 1 3 105.42272 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 3 Bend 2 1 3 105.42368 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6599,564 +2080,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7170,14 +2093,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7196,14 +2119,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -7216,7 +2139,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7231,7 +2154,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -7247,251 +2170,126 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + Local filesystem for scratch_dir - Time after variat. SCF: 5.4 - Time prior to 1st pass: 5.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 19867661 + Max. records in memory = 28 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.53 114526447 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.87 25866780 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265353583 -8.56D+01 2.45D-07 7.51D-10 5.5 - d= 0,ls=0.0,diis 2 -76.4265353584 -6.61D-11 7.37D-08 7.14D-11 5.6 + d= 0,ls=0.0,diis 1 -76.4265356703 -8.56D+01 2.36D-07 7.04D-10 6.6 + d= 0,ls=0.0,diis 2 -76.4265356704 -6.05D-11 7.17D-08 6.79D-11 6.8 - Total DFT energy = -76.426535358364 - One electron energy = -123.091814387228 - Coulomb energy = 46.762692708737 - Exchange-Corr. energy = -9.295927791115 - Nuclear repulsion energy = 9.198514111243 + Total DFT energy = -76.426535670401 + One electron energy = -123.091829230055 + Coulomb energy = 46.762701318370 + Exchange-Corr. energy = -9.295929050946 + Nuclear repulsion energy = 9.198521292230 - Numeric. integr. density = 10.000000014295 - - Total iterative time = 0.2s + Numeric. integr. density = 10.000000012433 + Total iterative time = 0.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09836170 + x = 0.00000000 y = 0.00000000 z = 0.09835481 moments of inertia (a.u.) ------------------ - 2.146965751191 0.000000000000 0.000000000000 - 0.000000000000 6.316381059029 0.000000000000 - 0.000000000000 0.000000000000 4.169415307838 + 2.146917062802 0.000000000000 0.000000000000 + 0.000000000000 6.316373927579 0.000000000000 + 0.000000000000 0.000000000000 4.169456864777 Line search: - step= 1.00 grad=-2.8D-10 hess= 5.8D-11 energy= -76.426535 mode=accept - new step= 1.00 predicted energy= -76.426535 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.6D-10 hess= 1.2D-10 energy= -76.426536 mode=accept + new step= 1.00 predicted energy= -76.426536 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690925 - 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 - 3 H 1.0000 0.76108153 0.00000000 -0.46262468 - + 1 O 8.0000 0.00000000 0.00000000 0.11690487 + 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 + 3 H 1.0000 0.76108532 0.00000000 -0.46262249 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1985141112 + Effective nuclear repulsion energy (a.u.) 9.1985212922 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438798 - + 0.0000000000 0.0000000000 0.0188859293 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7535,444 +2333,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7992,16 +2352,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535358364 + Total DFT energy = -76.426535670401 **** WARNING Zero Coefficient **** on atom " O" @@ -8034,192 +2394,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8237,385 +2411,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -8634,14 +2430,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8654,7 +2450,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8669,7 +2465,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8678,12 +2474,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -8695,22 +2491,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.220926 0.000000 0.000000 0.000000 - 2 H -1.438236 0.000000 -0.874234 -0.000000 0.000000 -0.000000 - 3 H 1.438236 0.000000 -0.874234 0.000000 0.000000 -0.000000 - + 1 O 0.000000 0.000000 0.220918 0.000000 0.000000 0.000000 + 2 H -1.438243 0.000000 -0.874230 -0.000000 0.000000 -0.000000 + 3 H 1.438243 0.000000 -0.874230 0.000000 0.000000 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.50 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.50 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 +@ 3 -76.42653567 -1.4D-10 0.00000 0.00000 0.00001 0.00002 7.6 ok ok ok ok @@ -8719,13 +2515,13 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42428 0.00000 - + 3 Bend 2 1 3 105.42518 0.00000 + ---------------------- Optimization converged @@ -8734,7 +2530,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 +@ 3 -76.42653567 -1.4D-10 0.00000 0.00000 0.00001 0.00002 7.6 ok ok ok ok @@ -8743,70 +2539,70 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 - 3 Bend 2 1 3 105.42428 0.00000 - - - + 3 Bend 2 1 3 105.42518 0.00000 + + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.11690925 - 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 - 3 H 1.0000 0.76108153 0.00000000 -0.46262468 - + 1 O 8.0000 0.00000000 0.00000000 0.11690487 + 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 + 3 H 1.0000 0.76108532 0.00000000 -0.46262249 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.1985141112 + Effective nuclear repulsion energy (a.u.) 9.1985212922 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438798 - + 0.0000000000 0.0000000000 0.0188859293 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95661 -0.00081 - 2 Stretch 1 3 0.95661 -0.00081 - 3 Bend 2 1 3 105.42428 -0.39685 - + 1 Stretch 1 2 0.95661 -0.00082 + 2 Stretch 1 3 0.95661 -0.00082 + 3 Bend 2 1 3 105.42518 -0.39595 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -8825,7 +2621,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.42 + 2 H | 1 O | 3 H | 105.43 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -8833,23 +2629,23 @@ task dft optimize - Task times cpu: 4.2s wall: 5.1s - - + Task times cpu: 7.4s wall: 7.4s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -8873,28 +2669,28 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -8903,13 +2699,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -8917,25 +2713,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8985,570 +2781,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -9562,12 +2794,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9586,14 +2818,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9602,11 +2834,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9621,7 +2853,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9638,22 +2870,23 @@ task dft optimize nmo= 184 nmo_file= 92 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was specified, or linear dependence has changed, + Either an incorrect movecs file was + specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.56308206 - + Non-variational initial energy ------------------------------ @@ -9662,69 +2895,74 @@ task dft optimize 2-e energy = 91.457851 HOMO = -0.480730 LUMO = 0.000794 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a' 20 a" + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 + Local filesystem for scratch_dir - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 + Grid integrated density: 19.999998630960 + Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.7944455539 -1.89D+02 1.03D-02 7.19D-01 6.8 - d= 0,ls=0.0,diis 2 -152.8030498256 -8.60D-03 4.76D-03 6.95D-01 7.1 - d= 0,ls=0.0,diis 3 -152.8586418994 -5.56D-02 4.42D-04 1.77D-02 7.5 - d= 0,ls=0.0,diis 4 -152.8600832141 -1.44D-03 1.56D-04 3.02D-04 7.8 - d= 0,ls=0.0,diis 5 -152.8601039297 -2.07D-05 5.13D-05 4.95D-05 8.2 + d= 0,ls=0.0,diis 1 -152.7944426588 -1.89D+02 1.03D-02 7.19D-01 9.8 + Grid integrated density: 19.999998500962 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -152.8030341304 -8.59D-03 4.76D-03 6.95D-01 11.7 + d= 0,ls=0.0,diis 3 -152.8586451948 -5.56D-02 4.42D-04 1.77D-02 13.9 + d= 0,ls=0.0,diis 4 -152.8600863295 -1.44D-03 1.57D-04 3.02D-04 16.1 + d= 0,ls=0.0,diis 5 -152.8601070536 -2.07D-05 5.14D-05 5.02D-05 18.3 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8601078602 -3.93D-06 2.93D-05 3.92D-06 8.5 - d= 0,ls=0.0,diis 7 -152.8601082460 -3.86D-07 5.39D-06 3.06D-08 8.8 - d= 0,ls=0.0,diis 8 -152.8601082499 -3.90D-09 8.16D-07 1.91D-08 9.2 - d= 0,ls=0.0,diis 9 -152.8601082515 -1.61D-09 8.94D-07 1.93D-09 9.5 - d= 0,ls=0.0,diis 10 -152.8601082518 -2.41D-10 2.65D-07 8.87D-11 9.9 + d= 0,ls=0.0,diis 6 -152.8601110521 -4.00D-06 2.95D-05 3.87D-06 20.5 + d= 0,ls=0.0,diis 7 -152.8601114349 -3.83D-07 5.37D-06 3.06D-08 22.7 + d= 0,ls=0.0,diis 8 -152.8601114388 -3.94D-09 8.18D-07 1.91D-08 24.9 + d= 0,ls=0.0,diis 9 -152.8601114404 -1.61D-09 8.95D-07 1.95D-09 27.1 + d= 0,ls=0.0,diis 10 -152.8601114407 -2.43D-10 2.64D-07 8.93D-11 29.3 - Total DFT energy = -152.860108251776 - One electron energy = -282.766428144963 - Coulomb energy = 111.831052270061 - Exchange-Corr. energy = -18.600050936296 + Total DFT energy = -152.860111440688 + One electron energy = -282.766450577615 + Coulomb energy = 111.831076782981 + Exchange-Corr. energy = -18.600056205476 Nuclear repulsion energy = 36.675318559422 - Numeric. integr. density = 20.000000000280 - - Total iterative time = 3.4s + Numeric. integr. density = 19.999999998880 + Total iterative time = 21.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -9732,7 +2970,7 @@ task dft optimize moments of inertia (a.u.) ------------------ - 280.650254557648 0.000000000000 0.000000000000 + 280.650254557647 0.000000000000 0.000000000000 0.000000000000 8.278094548182 0.000000000000 0.000000000000 0.000000000000 280.528291675671 @@ -9742,246 +2980,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10023,331 +3021,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -10366,14 +3040,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -10382,11 +3056,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10401,7 +3075,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -10410,12 +3084,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -10427,25 +3101,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.127894 2.859745 0.000000 0.000035 0.000018 0.000000 - 2 H 1.527466 3.581885 0.000000 -0.000028 0.000033 0.000000 - 3 H 0.123576 1.054352 0.000000 -0.000001 -0.000352 0.000000 - 4 O 0.116905 -2.627744 0.000000 -0.000065 0.000218 0.000000 - 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000041 -0.000020 - 6 H -0.781567 -3.246119 1.443506 0.000030 0.000041 0.000020 - + 1 O -0.127894 2.859745 0.000000 0.000030 0.000011 0.000000 + 2 H 1.527466 3.581885 0.000000 -0.000026 0.000029 0.000000 + 3 H 0.123576 1.054352 0.000000 0.000002 -0.000233 0.000000 + 4 O 0.116905 -2.627744 0.000000 -0.000067 0.000114 0.000000 + 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000039 -0.000020 + 6 H -0.781567 -3.246119 1.443506 0.000030 0.000039 0.000020 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.86010825 0.0D+00 0.00030 0.00009 0.00000 0.00000 11.4 +@ 0 -152.86011144 0.0D+00 0.00019 0.00006 0.00000 0.00000 38.5 @@ -10454,12 +3128,12 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95570 -0.00001 - 2 Stretch 1 3 0.96460 0.00005 - 3 Stretch 3 4 1.94849 -0.00030 + 2 Stretch 1 3 0.96460 0.00004 + 3 Stretch 3 4 1.94849 -0.00019 4 Stretch 4 5 0.95741 -0.00001 5 Stretch 4 6 0.95741 -0.00001 6 Bend 1 3 4 171.96658 -0.00003 @@ -10469,580 +3143,16 @@ task dft optimize 10 Bend 5 4 6 105.85098 0.00003 11 Torsion 1 3 4 5 58.13300 0.00001 12 Torsion 1 3 4 6 -58.13300 -0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11105,12 +3215,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11129,14 +3239,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11145,11 +3255,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11164,7 +3274,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11180,131 +3290,132 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 38.5 + Time prior to 1st pass: 38.5 + Local filesystem for scratch_dir - Time after variat. SCF: 11.6 - Time prior to 1st pass: 11.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601095384 -1.90D+02 2.72D-05 2.89D-06 12.0 - d= 0,ls=0.0,diis 2 -152.8601098684 -3.30D-07 5.86D-06 4.67D-07 12.3 - d= 0,ls=0.0,diis 3 -152.8601098783 -9.96D-09 1.86D-06 3.87D-07 12.7 - d= 0,ls=0.0,diis 4 -152.8601099104 -3.20D-08 6.33D-07 4.72D-10 13.0 - d= 0,ls=0.0,diis 5 -152.8601099105 -9.17D-11 7.84D-08 1.08D-10 13.3 + d= 0,ls=0.0,diis 1 -152.8601119257 -1.90D+02 1.80D-05 1.59D-06 40.7 + d= 0,ls=0.0,diis 2 -152.8601121026 -1.77D-07 4.26D-06 2.57D-07 42.9 + d= 0,ls=0.0,diis 3 -152.8601121077 -5.08D-09 1.34D-06 2.16D-07 45.0 + d= 0,ls=0.0,diis 4 -152.8601121255 -1.78D-08 4.06D-07 2.00D-10 47.2 + d= 0,ls=0.0,diis 5 -152.8601121255 -4.23D-11 4.96D-08 4.79D-11 49.3 - Total DFT energy = -152.860109910473 - One electron energy = -282.728157257930 - Coulomb energy = 111.811749458316 - Exchange-Corr. energy = -18.599948072846 - Nuclear repulsion energy = 36.656245961988 + Total DFT energy = -152.860112125537 + One electron energy = -282.741840310363 + Coulomb energy = 111.818649386539 + Exchange-Corr. energy = -18.599985962239 + Nuclear repulsion energy = 36.663064760526 - Numeric. integr. density = 20.000000000220 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998834 + Total iterative time = 10.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00239623 y = 0.05139986 z = 0.00000000 + x = -0.00240144 y = 0.05137286 z = 0.00000000 moments of inertia (a.u.) ------------------ - 281.206222802673 -0.030766810038 0.000000000000 - -0.030766810038 8.278439008905 0.000000000000 - 0.000000000000 0.000000000000 281.086817463446 + 281.006156235836 -0.016436421494 0.000000000000 + -0.016436421494 8.278403968175 0.000000000000 + 0.000000000000 0.000000000000 280.886700002157 Line search: - step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy= -152.860110 mode=restrict - new step= 4.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-8.0D-07 hess= 1.1D-07 energy= -152.860112 mode=downhill + new step= 3.50 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06693052 1.52008668 0.00000000 - 2 H 1.0000 0.81035595 1.89940996 0.00000000 - 3 H 1.0000 0.06467393 0.56481175 0.00000000 - 4 O 8.0000 0.06123666 -1.39573775 0.00000000 - 5 H 1.0000 -0.41431587 -1.72397738 -0.76346771 - 6 H 1.0000 -0.41431587 -1.72397738 0.76346771 - + 1 O 8.0000 -0.06731851 1.51729839 0.00000000 + 2 H 1.0000 0.80963946 1.89734933 0.00000000 + 3 H 1.0000 0.06470359 0.56198654 0.00000000 + 4 O 8.0000 0.06158604 -1.39326662 0.00000000 + 5 H 1.0000 -0.41395315 -1.72137588 -0.76352048 + 6 H 1.0000 -0.41395315 -1.72137588 0.76352048 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5992825531 + Effective nuclear repulsion energy (a.u.) 36.6324906059 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0016010170 0.0208973495 0.0000000000 - + 0.0010902347 0.0167018426 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11312,12 +3423,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11354,564 +3459,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11931,12 +3478,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11955,14 +3502,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11971,11 +3518,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11990,7 +3537,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12006,72 +3553,73 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 49.4 + Time prior to 1st pass: 49.4 + Local filesystem for scratch_dir - Time after variat. SCF: 13.6 - Time prior to 1st pass: 13.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148647 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601094672 -1.89D+02 8.13D-05 2.58D-05 14.0 - d= 0,ls=0.0,diis 2 -152.8601123940 -2.93D-06 1.73D-05 4.18D-06 14.3 - d= 0,ls=0.0,diis 3 -152.8601124831 -8.90D-08 5.51D-06 3.45D-06 14.7 - d= 0,ls=0.0,diis 4 -152.8601127685 -2.85D-07 1.83D-06 4.08D-09 15.0 - d= 0,ls=0.0,diis 5 -152.8601127693 -7.95D-10 2.32D-07 9.65D-10 15.3 + d= 0,ls=0.0,diis 1 -152.8601116189 -1.89D+02 4.49D-05 9.91D-06 51.6 + d= 0,ls=0.0,diis 2 -152.8601127227 -1.10D-06 1.06D-05 1.57D-06 53.7 + d= 0,ls=0.0,diis 3 -152.8601127530 -3.03D-08 3.32D-06 1.34D-06 55.9 + d= 0,ls=0.0,diis 4 -152.8601128634 -1.10D-07 1.01D-06 1.26D-09 58.0 + d= 0,ls=0.0,diis 5 -152.8601128637 -2.79D-10 1.24D-07 2.98D-10 60.2 - Total DFT energy = -152.860112769271 - One electron energy = -282.613864542613 - Coulomb energy = 111.754116099007 - Exchange-Corr. energy = -18.599646878777 - Nuclear repulsion energy = 36.599282553112 + Total DFT energy = -152.860112863722 + One electron energy = -282.680447336704 + Coulomb energy = 111.787657421747 + Exchange-Corr. energy = -18.599813554713 + Nuclear repulsion energy = 36.632490605948 - Numeric. integr. density = 19.999999999927 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998740 + Total iterative time = 10.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00232466 y = 0.05233147 z = 0.00000000 + x = -0.00235502 y = 0.05208209 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.877402458513 -0.123521176607 0.000000000000 - -0.123521176607 8.279505444735 0.000000000000 - 0.000000000000 0.000000000000 282.765706674901 + 281.897380855120 -0.057677278044 0.000000000000 + -0.057677278044 8.279180565466 0.000000000000 + 0.000000000000 0.000000000000 281.784200043347 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12120,571 +3668,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -12703,14 +3687,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12719,11 +3703,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12738,7 +3722,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12747,12 +3731,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -12764,25 +3748,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126480 2.872547 0.000000 -0.000125 0.000018 0.000000 - 2 H 1.531351 3.589364 0.000000 0.000037 -0.000056 0.000000 - 3 H 0.122216 1.067339 0.000000 0.000097 -0.000046 0.000000 - 4 O 0.115721 -2.637562 0.000000 0.000140 0.000166 0.000000 - 5 H -0.782943 -3.257845 -1.442745 -0.000075 -0.000041 0.000012 - 6 H -0.782943 -3.257845 1.442745 -0.000075 -0.000041 -0.000012 - + 1 O -0.127214 2.867278 0.000000 -0.000106 -0.000022 0.000000 + 2 H 1.529997 3.585470 0.000000 0.000036 -0.000044 0.000000 + 3 H 0.122272 1.062001 0.000000 0.000080 0.000040 0.000000 + 4 O 0.116381 -2.632892 0.000000 0.000113 0.000089 0.000000 + 5 H -0.782258 -3.252929 -1.442845 -0.000062 -0.000032 0.000015 + 6 H -0.782258 -3.252929 1.442845 -0.000062 -0.000032 -0.000015 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.86011277 -4.5D-06 0.00008 0.00004 0.00661 0.01299 16.9 +@ 1 -152.86011286 -1.4D-06 0.00006 0.00003 0.00379 0.00765 69.4 @@ -12791,31 +3775,39 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95578 0.00001 - 2 Stretch 1 3 0.96430 -0.00003 - 3 Stretch 3 4 1.96055 -0.00008 - 4 Stretch 4 5 0.95748 0.00004 - 5 Stretch 4 6 0.95748 0.00004 - 6 Bend 1 3 4 172.05551 -0.00003 - 7 Bend 2 1 3 105.53877 -0.00006 - 8 Bend 3 4 5 110.10156 0.00001 - 9 Bend 3 4 6 110.10156 0.00001 - 10 Bend 5 4 6 105.75921 -0.00005 - 11 Torsion 1 3 4 5 58.11301 -0.00002 - 12 Torsion 1 3 4 6 -58.11301 0.00002 + 1 Stretch 1 2 0.95577 0.00001 + 2 Stretch 1 3 0.96439 -0.00006 + 3 Stretch 3 4 1.95526 -0.00003 + 4 Stretch 4 5 0.95747 0.00003 + 5 Stretch 4 6 0.95747 0.00003 + 6 Bend 1 3 4 172.04033 -0.00003 + 7 Bend 2 1 3 105.56235 -0.00005 + 8 Bend 3 4 5 110.08864 0.00000 + 9 Bend 3 4 6 110.08864 0.00000 + 10 Bend 5 4 6 105.77114 -0.00004 + 11 Torsion 1 3 4 5 58.11267 -0.00002 + 12 Torsion 1 3 4 6 -58.11267 0.00002 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12852,578 +3844,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -13442,12 +3862,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13466,14 +3886,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13482,11 +3902,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13501,7 +3921,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13517,2073 +3937,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 69.5 + Time prior to 1st pass: 69.5 + Local filesystem for scratch_dir - Time after variat. SCF: 17.1 - Time prior to 1st pass: 17.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601125789 -1.89D+02 3.91D-05 5.19D-06 17.4 - d= 0,ls=0.0,diis 2 -152.8601131490 -5.70D-07 7.28D-06 6.23D-07 17.8 - d= 0,ls=0.0,diis 3 -152.8601131547 -5.71D-09 2.41D-06 6.18D-07 18.1 - d= 0,ls=0.0,diis 4 -152.8601132056 -5.08D-08 8.91D-07 9.08D-10 18.4 - d= 0,ls=0.0,diis 5 -152.8601132057 -1.56D-10 1.07D-07 1.62D-10 18.7 + d= 0,ls=0.0,diis 1 -152.8601129108 -1.89D+02 9.91D-06 6.92D-07 71.7 + d= 0,ls=0.0,diis 2 -152.8601129826 -7.18D-08 2.06D-06 2.25D-08 73.8 + d= 0,ls=0.0,diis 3 -152.8601129829 -3.48D-10 5.20D-07 2.65D-08 76.0 - Total DFT energy = -152.860113205734 - One electron energy = -282.560224864537 - Coulomb energy = 111.727146928434 - Exchange-Corr. energy = -18.599543586794 - Nuclear repulsion energy = 36.572508317164 + Total DFT energy = -152.860112982943 + One electron energy = -282.667942956565 + Coulomb energy = 111.781338667519 + Exchange-Corr. energy = -18.599763807056 + Nuclear repulsion energy = 36.626255113159 - Numeric. integr. density = 19.999999999935 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998705 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00235855 y = 0.05260611 z = 0.00000000 + x = -0.00239997 y = 0.05217334 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.686226617501 -0.215629191736 0.000000000000 - -0.215629191736 8.277480187254 0.000000000000 - 0.000000000000 0.000000000000 283.570653450804 + 282.085427186534 -0.098009257844 0.000000000000 + -0.098009257844 8.277667390883 0.000000000000 + 0.000000000000 0.000000000000 281.968349549216 Line search: - step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.8D-07 hess= 6.5D-08 energy= -152.860113 mode=downhill + new step= 1.42 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06641507 1.52241254 0.00000000 - 2 H 1.0000 0.81107619 1.90125819 0.00000000 - 3 H 1.0000 0.06428148 0.56704311 0.00000000 - 4 O 8.0000 0.06067810 -1.39771429 0.00000000 - 5 H 1.0000 -0.41445821 -1.72619183 -0.76355196 - 6 H 1.0000 -0.41445821 -1.72619183 0.76355196 - + 1 O 8.0000 -0.06701314 1.51808357 0.00000000 + 2 H 1.0000 0.80993910 1.89808880 0.00000000 + 3 H 1.0000 0.06436331 0.56258711 0.00000000 + 4 O 8.0000 0.06119940 -1.39388691 0.00000000 + 5 H 1.0000 -0.41389219 -1.72212835 -0.76367456 + 6 H 1.0000 -0.41389219 -1.72212835 0.76367456 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5725083172 + Effective nuclear repulsion energy (a.u.) 36.6236298437 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0010308040 0.0255181260 0.0000000000 - + 0.0000152231 0.0188832002 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113205734 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125506 2.876943 0.000000 -0.000072 0.000047 0.000000 - 2 H 1.532712 3.592857 0.000000 0.000026 -0.000009 0.000000 - 3 H 0.121474 1.071556 0.000000 0.000054 -0.000029 0.000000 - 4 O 0.114665 -2.641297 0.000000 0.000047 0.000012 0.000000 - 5 H -0.783212 -3.262030 -1.442904 -0.000028 -0.000010 0.000022 - 6 H -0.783212 -3.262030 1.442904 -0.000028 -0.000010 -0.000022 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.86011321 -4.4D-07 0.00004 0.00002 0.00239 0.00439 20.3 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95578 0.00002 - 2 Stretch 1 3 0.96427 0.00004 - 3 Stretch 3 4 1.96476 0.00001 - 4 Stretch 4 5 0.95743 -0.00000 - 5 Stretch 4 6 0.95743 -0.00000 - 6 Bend 1 3 4 172.10509 -0.00002 - 7 Bend 2 1 3 105.56183 -0.00002 - 8 Bend 3 4 5 110.12038 0.00000 - 9 Bend 3 4 6 110.12038 0.00000 - 10 Bend 5 4 6 105.78507 -0.00002 - 11 Torsion 1 3 4 5 58.13983 -0.00001 - 12 Torsion 1 3 4 6 -58.13983 0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15646,12 +4122,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15670,14 +4146,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15686,11 +4162,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15705,7 +4181,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15721,128 +4197,511 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 76.1 + Time prior to 1st pass: 76.1 + Local filesystem for scratch_dir - Time after variat. SCF: 20.5 - Time prior to 1st pass: 20.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148647 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132173 -1.89D+02 3.76D-06 2.65D-07 20.9 - d= 0,ls=0.0,diis 2 -152.8601132441 -2.69D-08 1.08D-06 7.60D-09 21.3 - d= 0,ls=0.0,diis 3 -152.8601132443 -2.30D-10 3.12D-07 7.94D-09 21.6 + d= 0,ls=0.0,diis 1 -152.8601129845 -1.89D+02 4.24D-06 1.24D-07 78.3 + d= 0,ls=0.0,diis 2 -152.8601129977 -1.33D-08 8.73D-07 2.73D-09 80.4 + d= 0,ls=0.0,diis 3 -152.8601129979 -1.73D-10 1.68D-07 2.27D-09 82.6 - Total DFT energy = -152.860113244337 - One electron energy = -282.562677698921 - Coulomb energy = 111.728396931761 - Exchange-Corr. energy = -18.599586264714 - Nuclear repulsion energy = 36.573753787538 + Total DFT energy = -152.860112997919 + One electron energy = -282.662809993869 + Coulomb energy = 111.778830143027 + Exchange-Corr. energy = -18.599762990733 + Nuclear repulsion energy = 36.623629843655 - Numeric. integr. density = 19.999999999949 - - Total iterative time = 1.1s + Numeric. integr. density = 19.999999998708 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00240298 y = 0.05264777 z = 0.00000000 + x = -0.00241892 y = 0.05221175 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.661394413389 -0.230023585603 0.000000000000 - -0.230023585603 8.276923380623 0.000000000000 - 0.000000000000 0.000000000000 283.542890247983 + 282.164652396827 -0.115008899892 0.000000000000 + -0.115008899892 8.277033796808 0.000000000000 + 0.000000000000 0.000000000000 282.045937461454 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126636 2.868762 0.000000 -0.000030 0.000071 0.000000 + 2 H 1.530563 3.586868 0.000000 0.000005 0.000009 0.000000 + 3 H 0.121629 1.063135 0.000000 0.000032 -0.000072 0.000000 + 4 O 0.115650 -2.634064 0.000000 0.000006 -0.000021 0.000000 + 5 H -0.782143 -3.254351 -1.443136 -0.000007 0.000006 0.000009 + 6 H -0.782143 -3.254351 1.443136 -0.000007 0.000006 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.00 | + ---------------------------------------- + | WALL | 0.01 | 6.00 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -152.86011300 -1.3D-07 0.00008 0.00002 0.00084 0.00148 91.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95575 0.00001 + 2 Stretch 1 3 0.96449 0.00008 + 3 Stretch 3 4 1.95648 0.00001 + 4 Stretch 4 5 0.95742 -0.00001 + 5 Stretch 4 6 0.95742 -0.00001 + 6 Bend 1 3 4 172.07852 -0.00002 + 7 Bend 2 1 3 105.59946 0.00001 + 8 Bend 3 4 5 110.09889 -0.00001 + 9 Bend 3 4 6 110.09889 -0.00001 + 10 Bend 5 4 6 105.81025 -0.00000 + 11 Torsion 1 3 4 5 58.14249 -0.00001 + 12 Torsion 1 3 4 6 -58.14249 0.00001 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 91.8 + Time prior to 1st pass: 91.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601129768 -1.89D+02 4.95D-06 4.20D-07 94.1 + d= 0,ls=0.0,diis 2 -152.8601130205 -4.37D-08 1.75D-06 2.93D-08 96.2 + d= 0,ls=0.0,diis 3 -152.8601130204 5.38D-11 5.68D-07 3.54D-08 98.4 + + + Total DFT energy = -152.860113020449 + One electron energy = -282.663341477173 + Coulomb energy = 111.779074089526 + Exchange-Corr. energy = -18.599807814264 + Nuclear repulsion energy = 36.623962181463 + + Numeric. integr. density = 19.999999998681 + + Total iterative time = 6.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00246507 y = 0.05233720 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.168812915612 -0.124977002436 0.000000000000 + -0.124977002436 8.276712378123 0.000000000000 + 0.000000000000 0.000000000000 282.048547528447 Line search: - step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-3.9D-08 hess= 1.6D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06634921 1.52236687 0.00000000 - 2 H 1.0000 0.81113108 1.90116085 0.00000000 - 3 H 1.0000 0.06407677 0.56702587 0.00000000 - 4 O 8.0000 0.06055573 -1.39761564 0.00000000 - 5 H 1.0000 -0.41435505 -1.72616104 -0.76365995 - 6 H 1.0000 -0.41435505 -1.72616104 0.76365995 - + 1 O 8.0000 -0.06697522 1.51817034 0.00000000 + 2 H 1.0000 0.81006478 1.89793536 0.00000000 + 3 H 1.0000 0.06410324 0.56274411 0.00000000 + 4 O 8.0000 0.06110277 -1.39381412 0.00000000 + 5 H 1.0000 -0.41379565 -1.72220991 -0.76373045 + 6 H 1.0000 -0.41379565 -1.72220991 0.76373045 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5737537875 + Effective nuclear repulsion energy (a.u.) 36.6239621815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0002833677 0.0262189370 0.0000000000 - + -0.0007613569 0.0209937755 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15892,570 +4751,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -16469,14 +4764,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113244337 + Total DFT energy = -152.860113020449 **** WARNING Zero Coefficient **** on atom " O" @@ -16485,150 +4780,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16665,432 +4816,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -17109,14 +4840,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17125,11 +4856,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17144,7 +4875,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17153,12 +4884,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -17170,25 +4901,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125382 2.876856 0.000000 -0.000015 -0.000017 0.000000 - 2 H 1.532815 3.592673 0.000000 -0.000004 -0.000004 0.000000 - 3 H 0.121088 1.071524 0.000000 0.000026 0.000027 0.000000 - 4 O 0.114434 -2.641111 0.000000 0.000014 -0.000010 0.000000 - 5 H -0.783018 -3.261971 -1.443108 -0.000011 0.000002 -0.000005 - 6 H -0.783018 -3.261971 1.443108 -0.000011 0.000002 0.000005 - + 1 O -0.126565 2.868926 0.000000 -0.000000 -0.000030 0.000000 + 2 H 1.530800 3.586578 0.000000 -0.000007 0.000004 0.000000 + 3 H 0.121138 1.063432 0.000000 0.000015 0.000035 0.000000 + 4 O 0.115467 -2.633927 0.000000 -0.000008 -0.000030 0.000000 + 5 H -0.781960 -3.254505 -1.443241 0.000000 0.000011 -0.000007 + 6 H -0.781960 -3.254505 1.443241 0.000000 0.000011 0.000007 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 6.01 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 6.01 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.86011324 -3.9D-08 0.00002 0.00001 0.00016 0.00039 23.2 +@ 3 -152.86011302 -2.3D-08 0.00002 0.00001 0.00020 0.00049 107.7 ok @@ -17197,31 +4928,51 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00001 - 2 Stretch 1 3 0.96420 -0.00002 - 3 Stretch 3 4 1.96464 0.00001 - 4 Stretch 4 5 0.95742 0.00001 - 5 Stretch 4 6 0.95742 0.00001 - 6 Bend 1 3 4 172.12319 -0.00002 - 7 Bend 2 1 3 105.57495 -0.00000 - 8 Bend 3 4 5 110.12347 -0.00001 - 9 Bend 3 4 6 110.12347 -0.00001 - 10 Bend 5 4 6 105.80689 -0.00000 - 11 Torsion 1 3 4 5 58.15493 -0.00000 - 12 Torsion 1 3 4 6 -58.15493 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95656 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.10028 -0.00002 + 7 Bend 2 1 3 105.60113 0.00001 + 8 Bend 3 4 5 110.10614 -0.00001 + 9 Bend 3 4 6 110.10614 -0.00001 + 10 Bend 5 4 6 105.82108 0.00001 + 11 Torsion 1 3 4 5 58.15335 -0.00000 + 12 Torsion 1 3 4 6 -58.15335 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17246,590 +4997,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -17848,12 +5015,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17872,14 +5039,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17888,11 +5055,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17907,7 +5074,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17923,693 +5090,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 107.8 + Time prior to 1st pass: 107.8 + Local filesystem for scratch_dir - Time after variat. SCF: 23.4 - Time prior to 1st pass: 23.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132101 -1.89D+02 5.48D-06 5.22D-07 23.7 - d= 0,ls=0.0,diis 2 -152.8601132678 -5.76D-08 1.19D-06 1.04D-08 24.1 - d= 0,ls=0.0,diis 3 -152.8601132688 -1.06D-09 2.96D-07 4.15D-09 24.4 - d= 0,ls=0.0,diis 4 -152.8601132691 -3.06D-10 1.94D-07 6.67D-10 24.7 + d= 0,ls=0.0,diis 1 -152.8601129453 -1.89D+02 7.41D-06 9.16D-07 110.0 + d= 0,ls=0.0,diis 2 -152.8601130479 -1.03D-07 2.21D-06 3.80D-08 112.1 + d= 0,ls=0.0,diis 3 -152.8601130485 -5.80D-10 6.89D-07 4.37D-08 114.3 - Total DFT energy = -152.860113269123 - One electron energy = -282.564304218870 - Coulomb energy = 111.729236077455 - Exchange-Corr. energy = -18.599601319103 - Nuclear repulsion energy = 36.574556191394 + Total DFT energy = -152.860113048526 + One electron energy = -282.663611498792 + Coulomb energy = 111.779276323795 + Exchange-Corr. energy = -18.599834107646 + Nuclear repulsion energy = 36.624056234117 - Numeric. integr. density = 19.999999999938 - - Total iterative time = 1.3s + Numeric. integr. density = 19.999999998678 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00245772 y = 0.05282029 z = 0.00000000 + x = -0.00252507 y = 0.05261230 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.642365028892 -0.241715197504 0.000000000000 - -0.241715197504 8.276273170477 0.000000000000 - 0.000000000000 0.000000000000 283.522086663618 + 282.170674645607 -0.134140687410 0.000000000000 + -0.134140687410 8.276265064852 0.000000000000 + 0.000000000000 0.000000000000 282.049496272979 Line search: - step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-2.9D-08 hess= 1.3D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06630455 1.52242183 0.00000000 - 2 H 1.0000 0.81127710 1.90097847 0.00000000 - 3 H 1.0000 0.06374128 0.56701355 0.00000000 - 4 O 8.0000 0.06044145 -1.39745118 0.00000000 - 5 H 1.0000 -0.41422550 -1.72617340 -0.76371107 - 6 H 1.0000 -0.41422550 -1.72617340 0.76371107 - + 1 O 8.0000 -0.06694839 1.51834634 0.00000000 + 2 H 1.0000 0.81028076 1.89767476 0.00000000 + 3 H 1.0000 0.06369013 0.56288287 0.00000000 + 4 O 8.0000 0.06099963 -1.39364022 0.00000000 + 5 H 1.0000 -0.41365893 -1.72232393 -0.76375163 + 6 H 1.0000 -0.41365893 -1.72232393 0.76375163 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5745561914 + Effective nuclear repulsion energy (a.u.) 36.6240562341 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0006376511 0.0291215389 0.0000000000 - + -0.0017707753 0.0256221900 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18672,14 +5275,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113269123 + Total DFT energy = -152.860113048526 **** WARNING Zero Coefficient **** on atom " O" @@ -18729,571 +5332,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -19312,14 +5351,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19328,11 +5367,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19347,7 +5386,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19356,12 +5395,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -19373,26 +5412,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125297 2.876960 0.000000 -0.000002 -0.000011 0.000000 - 2 H 1.533091 3.592328 0.000000 -0.000006 0.000008 0.000000 - 3 H 0.120454 1.071500 0.000000 0.000013 0.000006 0.000000 - 4 O 0.114218 -2.640800 0.000000 -0.000022 -0.000035 0.000000 - 5 H -0.782773 -3.261995 -1.443205 0.000008 0.000016 -0.000004 - 6 H -0.782773 -3.261995 1.443205 0.000008 0.000016 0.000004 - + 1 O -0.126514 2.869259 0.000000 0.000002 -0.000052 0.000000 + 2 H 1.531209 3.586085 0.000000 -0.000007 0.000001 0.000000 + 3 H 0.120357 1.063694 0.000000 0.000010 0.000058 0.000000 + 4 O 0.115273 -2.633598 0.000000 -0.000016 -0.000034 0.000000 + 5 H -0.781702 -3.254720 -1.443281 0.000005 0.000014 -0.000010 + 6 H -0.781702 -3.254720 1.443281 0.000005 0.000014 0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 6.02 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 6.02 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.86011327 -2.5D-08 0.00002 0.00001 0.00022 0.00063 26.3 - ok +@ 4 -152.86011305 -2.8D-08 0.00005 0.00002 0.00030 0.00078 123.5 + @@ -19400,32 +5439,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96447 0.00000 - 4 Stretch 4 5 0.95740 -0.00001 - 5 Stretch 4 6 0.95740 -0.00001 - 6 Bend 1 3 4 172.15255 -0.00002 - 7 Bend 2 1 3 105.58240 0.00001 - 8 Bend 3 4 5 110.13174 -0.00001 - 9 Bend 3 4 6 110.13174 -0.00001 - 10 Bend 5 4 6 105.82011 0.00001 - 11 Torsion 1 3 4 5 58.16787 0.00000 - 12 Torsion 1 3 4 6 -58.16787 -0.00000 + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96435 -0.00005 + 3 Stretch 3 4 1.95652 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.13556 -0.00002 + 7 Bend 2 1 3 105.59880 0.00000 + 8 Bend 3 4 5 110.11975 -0.00001 + 9 Bend 3 4 6 110.11975 -0.00001 + 10 Bend 5 4 6 105.82579 0.00001 + 11 Torsion 1 3 4 5 58.16425 0.00000 + 12 Torsion 1 3 4 6 -58.16425 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19475,570 +5513,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -20052,12 +5526,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20076,14 +5550,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20092,11 +5566,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20111,7 +5585,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20127,695 +5601,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 123.6 + Time prior to 1st pass: 123.6 + Local filesystem for scratch_dir - Time after variat. SCF: 26.5 - Time prior to 1st pass: 26.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127844 -1.89D+02 1.66D-05 4.62D-06 26.8 - d= 0,ls=0.0,diis 2 -152.8601132960 -5.12D-07 4.68D-06 1.73D-07 27.2 - d= 0,ls=0.0,diis 3 -152.8601132995 -3.54D-09 1.48D-06 1.90D-07 27.5 - d= 0,ls=0.0,diis 4 -152.8601133150 -1.55D-08 5.30D-07 2.25D-09 27.9 - d= 0,ls=0.0,diis 5 -152.8601133153 -2.51D-10 1.95D-07 7.75D-11 28.2 + d= 0,ls=0.0,diis 1 -152.8601130201 -1.89D+02 5.18D-06 4.64D-07 125.8 + d= 0,ls=0.0,diis 2 -152.8601130729 -5.28D-08 1.44D-06 1.49D-08 127.9 + d= 0,ls=0.0,diis 3 -152.8601130735 -6.34D-10 4.25D-07 1.36D-08 130.1 - Total DFT energy = -152.860113315298 - One electron energy = -282.565568562843 - Coulomb energy = 111.729925981324 - Exchange-Corr. energy = -18.599627810173 - Nuclear repulsion energy = 36.575157076394 + Total DFT energy = -152.860113073538 + One electron energy = -282.663571050811 + Coulomb energy = 111.779288684993 + Exchange-Corr. energy = -18.599838055095 + Nuclear repulsion energy = 36.624007347375 - Numeric. integr. density = 19.999999999917 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998593 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00258274 y = 0.05341920 z = 0.00000000 + x = -0.00255857 y = 0.05282305 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.632911417803 -0.266736801385 0.000000000000 - -0.266736801385 8.275058683991 0.000000000000 - 0.000000000000 0.000000000000 283.509683095783 + 282.172216741345 -0.140132903882 0.000000000000 + -0.140132903882 8.275882241253 0.000000000000 + 0.000000000000 0.000000000000 282.050673893763 Line search: - step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-08 hess=-3.7D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06621061 1.52276749 0.00000000 - 2 H 1.0000 0.81175187 1.90041385 0.00000000 - 3 H 1.0000 0.06277496 0.56722761 0.00000000 - 4 O 8.0000 0.06018850 -1.39703511 0.00000000 - 5 H 1.0000 -0.41390022 -1.72637899 -0.76378999 - 6 H 1.0000 -0.41390022 -1.72637899 0.76378999 - + 1 O 8.0000 -0.06692775 1.51848103 0.00000000 + 2 H 1.0000 0.81043465 1.89750200 0.00000000 + 3 H 1.0000 0.06339954 0.56296787 0.00000000 + 4 O 8.0000 0.06093638 -1.39350686 0.00000000 + 5 H 1.0000 -0.41356928 -1.72241408 -0.76375079 + 6 H 1.0000 -0.41356928 -1.72241408 0.76375079 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5751570764 + Effective nuclear repulsion energy (a.u.) 36.6240073474 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0027410331 0.0391977681 0.0000000000 - + -0.0023343305 0.0291679968 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20878,14 +5786,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113315298 + Total DFT energy = -152.860113073538 **** WARNING Zero Coefficient **** on atom " O" @@ -20894,48 +5802,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20977,529 +5843,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -21518,14 +5862,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -21534,11 +5878,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21553,7 +5897,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -21562,12 +5906,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -21579,25 +5923,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125120 2.877613 0.000000 0.000025 -0.000026 0.000000 - 2 H 1.533989 3.591261 0.000000 -0.000016 0.000014 0.000000 - 3 H 0.118627 1.071905 0.000000 -0.000006 0.000012 0.000000 - 4 O 0.113740 -2.640014 0.000000 -0.000052 -0.000055 0.000000 - 5 H -0.782158 -3.262383 -1.443354 0.000024 0.000027 -0.000017 - 6 H -0.782158 -3.262383 1.443354 0.000024 0.000027 0.000017 - + 1 O -0.126475 2.869513 0.000000 0.000002 -0.000045 0.000000 + 2 H 1.531499 3.585759 0.000000 -0.000007 0.000000 0.000000 + 3 H 0.119808 1.063855 0.000000 0.000010 0.000051 0.000000 + 4 O 0.115153 -2.633346 0.000000 -0.000013 -0.000033 0.000000 + 5 H -0.781533 -3.254891 -1.443280 0.000004 0.000013 -0.000010 + 6 H -0.781533 -3.254891 1.443280 0.000004 0.000013 0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 6.01 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 6.01 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.86011332 -4.6D-08 0.00002 0.00001 0.00066 0.00183 29.8 +@ 5 -152.86011307 -2.5D-08 0.00004 0.00001 0.00021 0.00055 139.3 @@ -21606,600 +5950,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00001 - 2 Stretch 1 3 0.96421 -0.00001 - 3 Stretch 3 4 1.96426 0.00000 - 4 Stretch 4 5 0.95739 -0.00001 - 5 Stretch 4 6 0.95739 -0.00001 - 6 Bend 1 3 4 172.23683 -0.00001 - 7 Bend 2 1 3 105.58673 0.00002 - 8 Bend 3 4 5 110.16057 -0.00001 - 9 Bend 3 4 6 110.16057 -0.00001 - 10 Bend 5 4 6 105.83735 0.00002 - 11 Torsion 1 3 4 5 58.19541 0.00001 - 12 Torsion 1 3 4 6 -58.19541 -0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96436 -0.00004 + 3 Stretch 3 4 1.95648 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.16093 -0.00002 + 7 Bend 2 1 3 105.59743 0.00000 + 8 Bend 3 4 5 110.13047 -0.00001 + 9 Bend 3 4 6 110.13047 -0.00001 + 10 Bend 5 4 6 105.82558 0.00001 + 11 Torsion 1 3 4 5 58.17044 0.00000 + 12 Torsion 1 3 4 6 -58.17044 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22262,12 +6037,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22286,14 +6061,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22302,11 +6077,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22321,7 +6096,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22337,135 +6112,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 139.4 + Time prior to 1st pass: 139.4 + Local filesystem for scratch_dir - Time after variat. SCF: 30.0 - Time prior to 1st pass: 30.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601119307 -1.89D+02 2.73D-05 1.25D-05 30.4 - d= 0,ls=0.0,diis 2 -152.8601133218 -1.39D-06 7.80D-06 4.95D-07 30.7 - d= 0,ls=0.0,diis 3 -152.8601133303 -8.50D-09 2.51D-06 5.57D-07 31.1 - d= 0,ls=0.0,diis 4 -152.8601133757 -4.54D-08 8.59D-07 5.91D-09 31.4 - d= 0,ls=0.0,diis 5 -152.8601133764 -6.67D-10 3.14D-07 2.12D-10 31.8 + d= 0,ls=0.0,diis 1 -152.8601130424 -1.89D+02 5.04D-06 4.46D-07 141.6 + d= 0,ls=0.0,diis 2 -152.8601130928 -5.04D-08 1.42D-06 1.47D-08 143.7 + d= 0,ls=0.0,diis 3 -152.8601130933 -5.52D-10 4.21D-07 1.41D-08 145.9 - Total DFT energy = -152.860113376392 - One electron energy = -282.565012773268 - Coulomb energy = 111.729681899595 - Exchange-Corr. energy = -18.599639249918 - Nuclear repulsion energy = 36.574856747199 + Total DFT energy = -152.860113093336 + One electron energy = -282.663316453744 + Coulomb energy = 111.779159091582 + Exchange-Corr. energy = -18.599835765676 + Nuclear repulsion energy = 36.623880034502 - Numeric. integr. density = 19.999999999736 - - Total iterative time = 1.8s + Numeric. integr. density = 19.999999998681 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00275861 y = 0.05447505 z = 0.00000000 + x = -0.00259375 y = 0.05302884 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.649197744585 -0.300891351460 0.000000000000 - -0.300891351460 8.273108387325 0.000000000000 - 0.000000000000 0.000000000000 283.523509468005 + 282.176658826867 -0.146723717618 0.000000000000 + -0.146723717618 8.275463964952 0.000000000000 + 0.000000000000 0.000000000000 282.054713173690 Line search: - step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-1.9D-08 hess=-7.3D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 6 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06608451 1.52346669 0.00000000 - 2 H 1.0000 0.81256203 1.89952372 0.00000000 - 3 H 1.0000 0.06122616 0.56769584 0.00000000 - 4 O 8.0000 0.05983872 -1.39639140 0.00000000 - 5 H 1.0000 -0.41341906 -1.72683949 -0.76381316 - 6 H 1.0000 -0.41341906 -1.72683949 0.76381316 - + 1 O 8.0000 -0.06690492 1.51861987 0.00000000 + 2 H 1.0000 0.81058660 1.89734470 0.00000000 + 3 H 1.0000 0.06311838 0.56306294 0.00000000 + 4 O 8.0000 0.06086881 -1.39338397 0.00000000 + 5 H 1.0000 -0.41348230 -1.72251383 -0.76375009 + 6 H 1.0000 -0.41348230 -1.72251383 0.76375009 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5748567472 + Effective nuclear repulsion energy (a.u.) 36.6238800345 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0056999848 0.0569618390 0.0000000000 - + -0.0029261878 0.0326301780 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22515,570 +6284,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -23092,14 +6297,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113376392 + Total DFT energy = -152.860113093336 **** WARNING Zero Coefficient **** on atom " O" @@ -23132,44 +6337,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23187,533 +6354,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -23732,14 +6373,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23748,11 +6389,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23767,7 +6408,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23776,12 +6417,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -23793,25 +6434,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124882 2.878935 0.000000 0.000033 -0.000021 0.000000 - 2 H 1.535520 3.589579 0.000000 -0.000014 0.000016 0.000000 - 3 H 0.115701 1.072790 0.000000 -0.000021 0.000002 0.000000 - 4 O 0.113079 -2.638797 0.000000 -0.000065 -0.000064 0.000000 - 5 H -0.781249 -3.263253 -1.443398 0.000033 0.000033 -0.000014 - 6 H -0.781249 -3.263253 1.443398 0.000033 0.000033 0.000014 - + 1 O -0.126432 2.869775 0.000000 0.000002 -0.000042 0.000000 + 2 H 1.531787 3.585462 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.119276 1.064035 0.000000 0.000008 0.000048 0.000000 + 4 O 0.115025 -2.633114 0.000000 -0.000012 -0.000032 0.000000 + 5 H -0.781368 -3.255079 -1.443278 0.000004 0.000013 -0.000009 + 6 H -0.781368 -3.255079 1.443278 0.000004 0.000013 0.000009 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.99 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.99 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.86011338 -6.1D-08 0.00003 0.00001 0.00109 0.00293 33.4 +@ 6 -152.86011309 -2.0D-08 0.00004 0.00001 0.00020 0.00053 155.1 @@ -23820,600 +6461,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95574 -0.00001 - 2 Stretch 1 3 0.96421 -0.00001 - 3 Stretch 3 4 1.96409 -0.00000 - 4 Stretch 4 5 0.95738 -0.00002 - 5 Stretch 4 6 0.95738 -0.00002 - 6 Bend 1 3 4 172.37227 -0.00000 - 7 Bend 2 1 3 105.58347 0.00002 - 8 Bend 3 4 5 110.21277 -0.00001 - 9 Bend 3 4 6 110.21277 -0.00001 - 10 Bend 5 4 6 105.84387 0.00003 - 11 Torsion 1 3 4 5 58.23035 0.00001 - 12 Torsion 1 3 4 6 -58.23035 -0.00001 + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96436 -0.00004 + 3 Stretch 3 4 1.95645 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.18543 -0.00001 + 7 Bend 2 1 3 105.59631 0.00000 + 8 Bend 3 4 5 110.14136 -0.00001 + 9 Bend 3 4 6 110.14136 -0.00001 + 10 Bend 5 4 6 105.82554 0.00001 + 11 Torsion 1 3 4 5 58.17685 0.00000 + 12 Torsion 1 3 4 6 -58.17685 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24476,12 +6548,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24500,14 +6572,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -24516,11 +6588,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24535,7 +6607,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -24551,135 +6623,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 155.2 + Time prior to 1st pass: 155.2 + Local filesystem for scratch_dir - Time after variat. SCF: 33.6 - Time prior to 1st pass: 33.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601117515 -1.89D+02 2.91D-05 1.44D-05 34.0 - d= 0,ls=0.0,diis 2 -152.8601133562 -1.60D-06 8.90D-06 6.51D-07 34.3 - d= 0,ls=0.0,diis 3 -152.8601133626 -6.42D-09 2.92D-06 7.63D-07 34.6 - d= 0,ls=0.0,diis 4 -152.8601134250 -6.24D-08 9.01D-07 5.98D-09 35.0 - d= 0,ls=0.0,diis 5 -152.8601134257 -7.12D-10 3.31D-07 2.54D-10 35.3 + d= 0,ls=0.0,diis 1 -152.8601130680 -1.89D+02 4.59D-06 3.74D-07 157.4 + d= 0,ls=0.0,diis 2 -152.8601131102 -4.23D-08 1.32D-06 1.25D-08 159.5 + d= 0,ls=0.0,diis 3 -152.8601131107 -4.65D-10 3.94D-07 1.20D-08 161.7 - Total DFT energy = -152.860113425691 - One electron energy = -282.561917579874 - Coulomb energy = 111.728146349979 - Exchange-Corr. energy = -18.599620053234 - Nuclear repulsion energy = 36.573277857437 + Total DFT energy = -152.860113110712 + One electron energy = -282.663138843964 + Coulomb energy = 111.779083129186 + Exchange-Corr. energy = -18.599836116811 + Nuclear repulsion energy = 36.623778720877 - Numeric. integr. density = 19.999999999641 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998708 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00292793 y = 0.05566613 z = 0.00000000 + x = -0.00262681 y = 0.05321894 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.695916454061 -0.333950815378 0.000000000000 - -0.333950815378 8.271104177587 0.000000000000 - 0.000000000000 0.000000000000 283.569118420162 + 282.180052032088 -0.152947827442 0.000000000000 + -0.152947827442 8.275056768777 0.000000000000 + 0.000000000000 0.000000000000 282.057721665579 Line search: - step= 1.00 grad=-7.5D-08 hess= 2.5D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-1.6D-08 hess=-9.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06596392 1.52432888 0.00000000 - 2 H 1.0000 0.81343945 1.89862896 0.00000000 - 3 H 1.0000 0.05963443 0.56832604 0.00000000 - 4 O 8.0000 0.05950277 -1.39573871 0.00000000 - 5 H 1.0000 -0.41295423 -1.72746465 -0.76377249 - 6 H 1.0000 -0.41295423 -1.72746465 0.76377249 - + 1 O 8.0000 -0.06688355 1.51874586 0.00000000 + 2 H 1.0000 0.81072379 1.89720273 0.00000000 + 3 H 1.0000 0.06286484 0.56314836 0.00000000 + 4 O 8.0000 0.06080540 -1.39326818 0.00000000 + 5 H 1.0000 -0.41340310 -1.72260645 -0.76374907 + 6 H 1.0000 -0.41340310 -1.72260645 0.76374907 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5732778574 + Effective nuclear repulsion energy (a.u.) 36.6237787209 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0085486178 0.0770008199 0.0000000000 - + -0.0034824562 0.0358286153 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24729,570 +6795,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -25306,14 +6808,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113425691 + Total DFT energy = -152.860113110712 **** WARNING Zero Coefficient **** on atom " O" @@ -25358,576 +6860,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -25946,14 +6884,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25962,11 +6900,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25981,7 +6919,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25990,12 +6928,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -26007,25 +6945,1558 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124654 2.880564 0.000000 0.000025 -0.000008 0.000000 - 2 H 1.537178 3.587888 0.000000 -0.000007 0.000008 0.000000 - 3 H 0.112693 1.073980 0.000000 -0.000022 -0.000003 0.000000 - 4 O 0.112444 -2.637564 0.000000 -0.000028 -0.000039 0.000000 - 5 H -0.780370 -3.264435 -1.443321 0.000017 0.000021 -0.000012 - 6 H -0.780370 -3.264435 1.443321 0.000017 0.000021 0.000012 - + 1 O -0.126392 2.870014 0.000000 0.000002 -0.000039 0.000000 + 2 H 1.532046 3.585193 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118797 1.064196 0.000000 0.000007 0.000044 0.000000 + 4 O 0.114906 -2.632895 0.000000 -0.000011 -0.000030 0.000000 + 5 H -0.781219 -3.255254 -1.443276 0.000003 0.000012 -0.000009 + 6 H -0.781219 -3.255254 1.443276 0.000003 0.000012 0.000009 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.99 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.99 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.86011343 -4.9D-08 0.00002 0.00001 0.00118 0.00301 36.9 +@ 7 -152.86011311 -1.7D-08 0.00004 0.00001 0.00019 0.00048 170.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96437 -0.00004 + 3 Stretch 3 4 1.95642 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.20751 -0.00001 + 7 Bend 2 1 3 105.59532 0.00000 + 8 Bend 3 4 5 110.15170 -0.00001 + 9 Bend 3 4 6 110.15170 -0.00001 + 10 Bend 5 4 6 105.82531 0.00001 + 11 Torsion 1 3 4 5 58.18282 0.00000 + 12 Torsion 1 3 4 6 -58.18282 -0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 171.0 + Time prior to 1st pass: 171.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601130884 -1.89D+02 4.26D-06 3.28D-07 173.2 + d= 0,ls=0.0,diis 2 -152.8601131254 -3.70D-08 1.24D-06 1.11D-08 175.3 + d= 0,ls=0.0,diis 3 -152.8601131258 -3.96D-10 3.72D-07 1.07D-08 177.5 + + + Total DFT energy = -152.860113125814 + One electron energy = -282.662953621569 + Coulomb energy = 111.778996727362 + Exchange-Corr. energy = -18.599835412404 + Nuclear repulsion energy = 36.623679180796 + + Numeric. integr. density = 19.999999998673 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00265955 y = 0.05339727 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.183460016424 -0.159056243799 0.000000000000 + -0.159056243799 8.274649539871 0.000000000000 + 0.000000000000 0.000000000000 282.060749614843 + Line search: + step= 1.00 grad=-1.4D-08 hess=-7.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06686310 1.51886434 0.00000000 + 2 H 1.0000 0.81085160 1.89707378 0.00000000 + 3 H 1.0000 0.06263072 0.56322976 0.00000000 + 4 O 8.0000 0.06074330 -1.39315985 0.00000000 + 5 H 1.0000 -0.41332913 -1.72269608 -0.76374783 + 6 H 1.0000 -0.41332913 -1.72269608 0.76374783 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6236791808 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0040332557 0.0388288568 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113125814 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126353 2.870237 0.000000 0.000002 -0.000036 0.000000 + 2 H 1.532287 3.584950 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118355 1.064350 0.000000 0.000006 0.000041 0.000000 + 4 O 0.114788 -2.632690 0.000000 -0.000009 -0.000029 0.000000 + 5 H -0.781079 -3.255424 -1.443274 0.000003 0.000012 -0.000008 + 6 H -0.781079 -3.255424 1.443274 0.000003 0.000012 0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -152.86011313 -1.5D-08 0.00003 0.00001 0.00017 0.00044 186.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95639 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.22783 -0.00001 + 7 Bend 2 1 3 105.59443 0.00000 + 8 Bend 3 4 5 110.16166 -0.00001 + 9 Bend 3 4 6 110.16166 -0.00001 + 10 Bend 5 4 6 105.82510 0.00001 + 11 Torsion 1 3 4 5 58.18859 0.00000 + 12 Torsion 1 3 4 6 -58.18859 -0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 186.8 + Time prior to 1st pass: 186.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601131066 -1.89D+02 3.94D-06 2.85D-07 189.0 + d= 0,ls=0.0,diis 2 -152.8601131387 -3.21D-08 1.17D-06 9.77D-09 191.1 + d= 0,ls=0.0,diis 3 -152.8601131391 -3.37D-10 3.52D-07 9.51D-09 193.3 + + + Total DFT energy = -152.860113139080 + One electron energy = -282.662785068545 + Coulomb energy = 111.778921193026 + Exchange-Corr. energy = -18.599835097854 + Nuclear repulsion energy = 36.623585834293 + + Numeric. integr. density = 19.999999998692 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00269144 y = 0.05356420 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.186598690927 -0.164979095637 0.000000000000 + -0.164979095637 8.274250865032 0.000000000000 + 0.000000000000 0.000000000000 282.063509935484 + Line search: + step= 1.00 grad=-1.2D-08 hess=-7.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06684362 1.51897482 0.00000000 + 2 H 1.0000 0.81096962 1.89695634 0.00000000 + 3 H 1.0000 0.06241572 0.56330600 0.00000000 + 4 O 8.0000 0.06068326 -1.39305802 0.00000000 + 5 H 1.0000 -0.41326035 -1.72278163 -0.76374691 + 6 H 1.0000 -0.41326035 -1.72278163 0.76374691 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6235858343 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0045698804 0.0416372591 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113139080 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126316 2.870446 0.000000 0.000002 -0.000033 0.000000 + 2 H 1.532510 3.584728 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117949 1.064494 0.000000 0.000005 0.000038 0.000000 + 4 O 0.114675 -2.632498 0.000000 -0.000008 -0.000028 0.000000 + 5 H -0.780949 -3.255585 -1.443272 0.000003 0.000011 -0.000007 + 6 H -0.780949 -3.255585 1.443272 0.000003 0.000011 0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -152.86011314 -1.3D-08 0.00003 0.00001 0.00016 0.00041 202.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95636 0.00001 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.24644 -0.00001 + 7 Bend 2 1 3 105.59363 0.00000 + 8 Bend 3 4 5 110.17121 -0.00001 + 9 Bend 3 4 6 110.17121 -0.00001 + 10 Bend 5 4 6 105.82492 0.00001 + 11 Torsion 1 3 4 5 58.19413 -0.00000 + 12 Torsion 1 3 4 6 -58.19413 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 202.5 + Time prior to 1st pass: 202.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601131224 -1.89D+02 3.66D-06 2.50D-07 204.8 + d= 0,ls=0.0,diis 2 -152.8601131504 -2.80D-08 1.10D-06 8.62D-09 206.9 + d= 0,ls=0.0,diis 3 -152.8601131507 -2.92D-10 3.32D-07 8.44D-09 209.0 + + + Total DFT energy = -152.860113150690 + One electron energy = -282.662625801098 + Coulomb energy = 111.778848941353 + Exchange-Corr. energy = -18.599834651355 + Nuclear repulsion energy = 36.623498360410 + + Numeric. integr. density = 19.999999998660 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00272268 y = 0.05372066 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.189564430109 -0.170728503793 0.000000000000 + -0.170728503793 8.273858403590 0.000000000000 + 0.000000000000 0.000000000000 282.066104102326 + Line search: + step= 1.00 grad=-1.1D-08 hess=-6.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06682511 1.51907818 0.00000000 + 2 H 1.0000 0.81107915 1.89684934 0.00000000 + 3 H 1.0000 0.06221759 0.56337787 0.00000000 + 4 O 8.0000 0.06062503 -1.39296239 0.00000000 + 5 H 1.0000 -0.41319619 -1.72286357 -0.76374596 + 6 H 1.0000 -0.41319619 -1.72286357 0.76374596 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6234983604 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0050953702 0.0442695759 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113150690 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126281 2.870642 0.000000 0.000003 -0.000031 0.000000 + 2 H 1.532717 3.584526 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117574 1.064630 0.000000 0.000004 0.000035 0.000000 + 4 O 0.114565 -2.632317 0.000000 -0.000007 -0.000026 0.000000 + 5 H -0.780828 -3.255740 -1.443271 0.000002 0.000011 -0.000007 + 6 H -0.780828 -3.255740 1.443271 0.000002 0.000011 0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.01 | + ---------------------------------------- + | WALL | 0.01 | 6.01 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -152.86011315 -1.2D-08 0.00003 0.00001 0.00015 0.00037 218.3 ok @@ -26034,31 +8505,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96406 -0.00000 - 4 Stretch 4 5 0.95740 -0.00001 - 5 Stretch 4 6 0.95740 -0.00001 - 6 Bend 1 3 4 172.51158 0.00000 - 7 Bend 2 1 3 105.57146 0.00001 - 8 Bend 3 4 5 110.27467 -0.00001 - 9 Bend 3 4 6 110.27467 -0.00001 - 10 Bend 5 4 6 105.83359 0.00002 - 11 Torsion 1 3 4 5 58.26096 0.00000 - 12 Torsion 1 3 4 6 -58.26096 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95634 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.26355 -0.00001 + 7 Bend 2 1 3 105.59289 0.00000 + 8 Bend 3 4 5 110.18037 -0.00001 + 9 Bend 3 4 6 110.18037 -0.00001 + 10 Bend 5 4 6 105.82476 0.00001 + 11 Torsion 1 3 4 5 58.19946 -0.00000 + 12 Torsion 1 3 4 6 -58.19946 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26108,570 +8579,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -26685,12 +8592,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26709,14 +8616,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26725,11 +8632,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26744,7 +8651,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26760,7298 +8667,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 218.3 + Time prior to 1st pass: 218.3 + Local filesystem for scratch_dir - Time after variat. SCF: 37.1 - Time prior to 1st pass: 37.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132939 -1.89D+02 8.13D-06 1.26D-06 37.5 - d= 0,ls=0.0,diis 2 -152.8601134322 -1.38D-07 2.87D-06 6.85D-08 37.8 - d= 0,ls=0.0,diis 3 -152.8601134324 -2.01D-10 9.65D-07 8.26D-08 38.2 + d= 0,ls=0.0,diis 1 -152.8601131362 -1.89D+02 3.40D-06 2.18D-07 220.5 + d= 0,ls=0.0,diis 2 -152.8601131606 -2.45D-08 1.04D-06 7.63D-09 222.7 + d= 0,ls=0.0,diis 3 -152.8601131609 -2.52D-10 3.15D-07 7.52D-09 224.8 - Total DFT energy = -152.860113432390 - One electron energy = -282.559850027361 - Coulomb energy = 111.727171586913 - Exchange-Corr. energy = -18.599619310500 - Nuclear repulsion energy = 36.572184318558 + Total DFT energy = -152.860113160898 + One electron energy = -282.662476410212 + Coulomb energy = 111.778782038518 + Exchange-Corr. energy = -18.599834280273 + Nuclear repulsion energy = 36.623415491070 - Numeric. integr. density = 19.999999999575 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998671 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00298392 y = 0.05605152 z = 0.00000000 + x = -0.00275311 y = 0.05386742 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.726748510946 -0.344104506048 0.000000000000 - -0.344104506048 8.270191353313 0.000000000000 - 0.000000000000 0.000000000000 283.600408900703 + 282.192351469712 -0.176297581175 0.000000000000 + -0.176297581175 8.273474973205 0.000000000000 + 0.000000000000 0.000000000000 282.068524738939 Line search: - step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-9.6D-09 hess=-6.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06593424 1.52464576 0.00000000 - 2 H 1.0000 0.81369184 1.89844103 0.00000000 - 3 H 1.0000 0.05924531 0.56858740 0.00000000 - 4 O 8.0000 0.05940189 -1.39556542 0.00000000 - 5 H 1.0000 -0.41285026 -1.72774645 -0.76371013 - 6 H 1.0000 -0.41285026 -1.72774645 0.76371013 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5721843186 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0094905817 0.0834847836 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113432390 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124598 2.881163 0.000000 0.000009 -0.000001 0.000000 - 2 H 1.537655 3.587533 0.000000 0.000001 0.000000 0.000000 - 3 H 0.111957 1.074474 0.000000 -0.000015 -0.000000 0.000000 - 4 O 0.112253 -2.637236 0.000000 -0.000000 -0.000016 0.000000 - 5 H -0.780174 -3.264967 -1.443203 0.000003 0.000008 -0.000001 - 6 H -0.780174 -3.264967 1.443203 0.000003 0.000008 0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.86011343 -6.7D-09 0.00001 0.00000 0.00036 0.00074 39.7 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96415 -0.00000 - 4 Stretch 4 5 0.95740 -0.00000 - 5 Stretch 4 6 0.95740 -0.00000 - 6 Bend 1 3 4 172.54510 0.00001 - 7 Bend 2 1 3 105.56349 0.00000 - 8 Bend 3 4 5 110.29913 -0.00001 - 9 Bend 3 4 6 110.29913 -0.00001 - 10 Bend 5 4 6 105.82010 0.00000 - 11 Torsion 1 3 4 5 58.26734 -0.00000 - 12 Torsion 1 3 4 6 -58.26734 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 39.9 - Time prior to 1st pass: 39.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133858 -1.89D+02 6.09D-06 4.94D-07 40.3 - d= 0,ls=0.0,diis 2 -152.8601134405 -5.47D-08 1.38D-06 1.81D-08 40.6 - d= 0,ls=0.0,diis 3 -152.8601134408 -2.62D-10 4.61D-07 2.14D-08 41.0 - - - Total DFT energy = -152.860113440805 - One electron energy = -282.559166347357 - Coulomb energy = 111.726806530763 - Exchange-Corr. energy = -18.599606270274 - Nuclear repulsion energy = 36.571852646063 - - Numeric. integr. density = 19.999999999614 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00296552 y = 0.05588238 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.732349358619 -0.339734852420 0.000000000000 - -0.339734852420 8.270208447350 0.000000000000 - 0.000000000000 0.000000000000 283.606751791153 - Line search: - step= 1.00 grad=-8.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 9 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06595889 1.52455024 0.00000000 - 2 H 1.0000 0.81352582 1.89868320 0.00000000 - 3 H 1.0000 0.05961586 0.56853930 0.00000000 - 4 O 8.0000 0.05944994 -1.39568502 0.00000000 - 5 H 1.0000 -0.41296423 -1.72773592 -0.76367716 - 6 H 1.0000 -0.41296423 -1.72773592 0.76367716 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5718526461 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0091809864 0.0806391665 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113440805 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124644 2.880982 0.000000 -0.000000 0.000006 0.000000 - 2 H 1.537341 3.587991 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112658 1.074383 0.000000 -0.000005 -0.000004 0.000000 - 4 O 0.112344 -2.637462 0.000000 0.000018 -0.000006 0.000000 - 5 H -0.780389 -3.264947 -1.443141 -0.000007 0.000003 0.000002 - 6 H -0.780389 -3.264947 1.443141 -0.000007 0.000003 -0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.86011344 -8.4D-09 0.00000 0.00000 0.00024 0.00070 42.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96422 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.51204 0.00000 - 7 Bend 2 1 3 105.56179 -0.00000 - 8 Bend 3 4 5 110.29559 -0.00000 - 9 Bend 3 4 6 110.29559 -0.00000 - 10 Bend 5 4 6 105.81222 -0.00000 - 11 Torsion 1 3 4 5 58.26040 -0.00000 - 12 Torsion 1 3 4 6 -58.26040 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 42.8 - Time prior to 1st pass: 42.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133612 -1.89D+02 6.21D-06 7.55D-07 43.1 - d= 0,ls=0.0,diis 2 -152.8601134422 -8.10D-08 2.20D-06 3.98D-08 43.5 - d= 0,ls=0.0,diis 3 -152.8601134423 -8.96D-11 7.44D-07 4.82D-08 43.8 - - - Total DFT energy = -152.860113442310 - One electron energy = -282.558775849722 - Coulomb energy = 111.726646021122 - Exchange-Corr. energy = -18.599608767246 - Nuclear repulsion energy = 36.571625153536 - - Numeric. integr. density = 19.999999999609 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00303864 y = 0.05614859 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.740626290505 -0.352989229093 0.000000000000 - -0.352989229093 8.269387964434 0.000000000000 - 0.000000000000 0.000000000000 283.613924117914 - Line search: - step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 10 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06591946 1.52473207 0.00000000 - 2 H 1.0000 0.81370696 1.89853032 0.00000000 - 3 H 1.0000 0.05929993 0.56867910 0.00000000 - 4 O 8.0000 0.05931751 -1.39552826 0.00000000 - 5 H 1.0000 -0.41285034 -1.72789867 -0.76369008 - 6 H 1.0000 -0.41285034 -1.72789867 0.76369008 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5716251535 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0104111636 0.0851179691 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - - The DFT is already converged - - Total DFT energy = -152.860113442310 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124570 2.881326 0.000000 0.000003 0.000001 0.000000 - 2 H 1.537683 3.587702 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112061 1.074648 0.000000 -0.000009 0.000001 0.000000 - 4 O 0.112094 -2.637166 0.000000 0.000014 -0.000004 0.000000 - 5 H -0.780174 -3.265255 -1.443165 -0.000005 0.000002 -0.000002 - 6 H -0.780174 -3.265255 1.443165 -0.000005 0.000002 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.66 | - ---------------------------------------- - | WALL | 0.01 | 0.66 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.86011344 -1.5D-09 0.00001 0.00000 0.00026 0.00060 45.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96421 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53865 0.00001 - 7 Bend 2 1 3 105.56126 -0.00000 - 8 Bend 3 4 5 110.31316 -0.00000 - 9 Bend 3 4 6 110.31316 -0.00000 - 10 Bend 5 4 6 105.81483 -0.00000 - 11 Torsion 1 3 4 5 58.27252 -0.00000 - 12 Torsion 1 3 4 6 -58.27252 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 45.7 - Time prior to 1st pass: 45.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134224 -1.89D+02 4.07D-06 2.20D-07 46.0 - d= 0,ls=0.0,diis 2 -152.8601134466 -2.43D-08 1.06D-06 1.10D-08 46.4 - d= 0,ls=0.0,diis 3 -152.8601134466 8.10D-12 3.68D-07 1.40D-08 46.7 - - - Total DFT energy = -152.860113446624 - One electron energy = -282.559048000737 - Coulomb energy = 111.726748809767 - Exchange-Corr. energy = -18.599605378114 - Nuclear repulsion energy = 36.571791122460 - - Numeric. integr. density = 19.999999999613 - - Total iterative time = 1.0s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00303349 y = 0.05602165 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 283.735401021831 -0.351031618515 0.000000000000 - -0.351031618515 8.269333463979 0.000000000000 - 0.000000000000 0.000000000000 283.608834442350 - Line search: - step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy= -152.860113 mode=accept - new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 11 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06593335 1.52463592 0.00000000 - 2 H 1.0000 0.81359070 1.89867529 0.00000000 - 3 H 1.0000 0.05953623 0.56861350 0.00000000 - 4 O 8.0000 0.05933795 -1.39559357 0.00000000 - 5 H 1.0000 -0.41291363 -1.72785763 -0.76368144 - 6 H 1.0000 -0.41291363 -1.72785763 0.76368144 - + 1 O 8.0000 -0.06680750 1.51917492 0.00000000 + 2 H 1.0000 0.81118072 1.89675175 0.00000000 + 3 H 1.0000 0.06203503 0.56344553 0.00000000 + 4 O 8.0000 0.06056871 -1.39287246 0.00000000 + 5 H 1.0000 -0.41313634 -1.72294193 -0.76374518 + 6 H 1.0000 -0.41313634 -1.72294193 0.76374518 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5717911225 + Effective nuclear repulsion energy (a.u.) 36.6234154911 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0103245218 0.0829822131 0.0000000000 - + -0.0056072842 0.0467388086 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34114,14 +8852,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113446624 + Total DFT energy = -152.860113160898 **** WARNING Zero Coefficient **** on atom " O" @@ -34130,54 +8868,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34219,523 +8909,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -34754,14 +8928,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34770,11 +8944,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34789,7 +8963,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34798,12 +8972,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -34815,26 +8989,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124596 2.881144 0.000000 0.000000 0.000003 0.000000 - 2 H 1.537463 3.587976 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112507 1.074524 0.000000 -0.000005 -0.000002 0.000000 - 4 O 0.112132 -2.637289 0.000000 0.000013 -0.000006 0.000000 - 5 H -0.780294 -3.265177 -1.443149 -0.000005 0.000003 0.000003 - 6 H -0.780294 -3.265177 1.443149 -0.000005 0.000003 -0.000003 - + 1 O -0.126248 2.870824 0.000000 0.000003 -0.000029 0.000000 + 2 H 1.532909 3.584341 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117229 1.064758 0.000000 0.000003 0.000033 0.000000 + 4 O 0.114458 -2.632147 0.000000 -0.000006 -0.000025 0.000000 + 5 H -0.780714 -3.255888 -1.443269 0.000002 0.000010 -0.000007 + 6 H -0.780714 -3.255888 1.443269 0.000002 0.000010 0.000007 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 6.00 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 6.00 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.86011345 -4.3D-09 0.00000 0.00000 0.00015 0.00045 48.3 - ok ok +@ 11 -152.86011316 -1.0D-08 0.00003 0.00001 0.00014 0.00034 234.1 + ok @@ -34842,37 +9016,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96421 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.51738 0.00000 - 7 Bend 2 1 3 105.56199 -0.00000 - 8 Bend 3 4 5 110.30975 -0.00000 - 9 Bend 3 4 6 110.30975 -0.00000 - 10 Bend 5 4 6 105.81352 -0.00000 - 11 Torsion 1 3 4 5 58.26966 -0.00000 - 12 Torsion 1 3 4 6 -58.26966 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96437 -0.00003 + 3 Stretch 3 4 1.95632 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.27926 -0.00001 + 7 Bend 2 1 3 105.59222 0.00000 + 8 Bend 3 4 5 110.18914 -0.00001 + 9 Bend 3 4 6 110.18914 -0.00001 + 10 Bend 5 4 6 105.82462 0.00001 + 11 Torsion 1 3 4 5 58.20458 -0.00000 + 12 Torsion 1 3 4 6 -58.20458 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34922,564 +9090,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -35493,12 +9103,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35517,14 +9127,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35533,11 +9143,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35552,7 +9162,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35568,692 +9178,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 234.1 + Time prior to 1st pass: 234.1 + Local filesystem for scratch_dir - Time after variat. SCF: 48.5 - Time prior to 1st pass: 48.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134097 -1.89D+02 4.25D-06 3.67D-07 48.9 - d= 0,ls=0.0,diis 2 -152.8601134489 -3.92D-08 1.57D-06 1.95D-08 49.2 - d= 0,ls=0.0,diis 3 -152.8601134489 -4.80D-11 5.29D-07 2.35D-08 49.5 + d= 0,ls=0.0,diis 1 -152.8601131483 -1.89D+02 3.17D-06 1.91D-07 236.3 + d= 0,ls=0.0,diis 2 -152.8601131697 -2.14D-08 9.81D-07 6.76D-09 238.5 + d= 0,ls=0.0,diis 3 -152.8601131699 -2.21D-10 2.98D-07 6.69D-09 240.7 - Total DFT energy = -152.860113448902 - One electron energy = -282.558741610505 - Coulomb energy = 111.726644362323 - Exchange-Corr. energy = -18.599608563642 - Nuclear repulsion energy = 36.571592362922 + Total DFT energy = -152.860113169881 + One electron energy = -282.662336024978 + Coulomb energy = 111.778719166070 + Exchange-Corr. energy = -18.599833897601 + Nuclear repulsion energy = 36.623337586627 - Numeric. integr. density = 20.000000001151 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998663 + Total iterative time = 6.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00308760 y = 0.05620945 z = 0.00000000 + x = -0.00278274 y = 0.05400517 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.741440018683 -0.360782093313 0.000000000000 - -0.360782093313 8.268733903182 0.000000000000 - 0.000000000000 0.000000000000 283.614053516199 + 282.194976872050 -0.181686148550 0.000000000000 + -0.181686148550 8.273100200415 0.000000000000 + 0.000000000000 0.000000000000 282.070791397524 Line search: - step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-8.4D-09 hess=-5.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 12 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06590518 1.52476389 0.00000000 - 2 H 1.0000 0.81371407 1.89857880 0.00000000 - 3 H 1.0000 0.05932634 0.56871165 0.00000000 - 4 O 8.0000 0.05924097 -1.39548269 0.00000000 - 5 H 1.0000 -0.41283596 -1.72797789 -0.76369146 - 6 H 1.0000 -0.41283596 -1.72797789 0.76369146 - + 1 O 8.0000 -0.06679075 1.51926553 0.00000000 + 2 H 1.0000 0.81127508 1.89666268 0.00000000 + 3 H 1.0000 0.06186657 0.56350931 0.00000000 + 4 O 8.0000 0.06051427 -1.39278787 0.00000000 + 5 H 1.0000 -0.41308045 -1.72301689 -0.76374445 + 6 H 1.0000 -0.41308045 -1.72301689 0.76374445 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715923629 + Effective nuclear repulsion energy (a.u.) 36.6233375866 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112348818 0.0861418401 0.0000000000 - + -0.0061058974 0.0490563521 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36316,14 +9363,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113448902 + Total DFT energy = -152.860113169881 **** WARNING Zero Coefficient **** on atom " O" @@ -36332,48 +9379,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36415,529 +9420,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -36956,14 +9439,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36972,11 +9455,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36991,7 +9474,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37000,12 +9483,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -37017,26 +9500,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124543 2.881386 0.000000 0.000002 0.000002 0.000000 - 2 H 1.537697 3.587794 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112111 1.074709 0.000000 -0.000007 -0.000000 0.000000 - 4 O 0.111949 -2.637080 0.000000 0.000013 -0.000003 0.000000 - 5 H -0.780147 -3.265405 -1.443168 -0.000005 0.000001 -0.000002 - 6 H -0.780147 -3.265405 1.443168 -0.000005 0.000001 0.000002 - + 1 O -0.126216 2.870996 0.000000 0.000003 -0.000027 0.000000 + 2 H 1.533088 3.584173 0.000000 -0.000003 0.000000 0.000000 + 3 H 0.116911 1.064878 0.000000 0.000002 0.000031 0.000000 + 4 O 0.114355 -2.631987 0.000000 -0.000005 -0.000024 0.000000 + 5 H -0.780609 -3.256030 -1.443268 0.000002 0.000010 -0.000006 + 6 H -0.780609 -3.256030 1.443268 0.000002 0.000010 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.99 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.99 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.86011345 -2.3D-09 0.00000 0.00000 0.00018 0.00040 51.1 - ok ok +@ 12 -152.86011317 -9.0D-09 0.00003 0.00001 0.00013 0.00032 250.0 + ok @@ -37044,595 +9527,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96419 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53493 0.00000 - 7 Bend 2 1 3 105.56163 -0.00000 - 8 Bend 3 4 5 110.32272 -0.00000 - 9 Bend 3 4 6 110.32272 -0.00000 - 10 Bend 5 4 6 105.81517 -0.00000 - 11 Torsion 1 3 4 5 58.27844 -0.00000 - 12 Torsion 1 3 4 6 -58.27844 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00003 + 3 Stretch 3 4 1.95630 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.29372 -0.00001 + 7 Bend 2 1 3 105.59160 0.00000 + 8 Bend 3 4 5 110.19756 -0.00001 + 9 Bend 3 4 6 110.19756 -0.00001 + 10 Bend 5 4 6 105.82450 0.00001 + 11 Torsion 1 3 4 5 58.20950 -0.00000 + 12 Torsion 1 3 4 6 -58.20950 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37695,12 +9614,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37719,14 +9638,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37735,11 +9654,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37754,7 +9673,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37770,440 +9689,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 250.0 + Time prior to 1st pass: 250.0 + Local filesystem for scratch_dir - Time after variat. SCF: 51.3 - Time prior to 1st pass: 51.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134405 -1.89D+02 2.75D-06 9.38D-08 51.7 - d= 0,ls=0.0,diis 2 -152.8601134510 -1.04D-08 6.79D-07 4.60D-09 52.0 - d= 0,ls=0.0,diis 3 -152.8601134510 1.71D-12 2.37D-07 5.86D-09 52.3 + d= 0,ls=0.0,diis 1 -152.8601131589 -1.89D+02 2.95D-06 1.68D-07 252.2 + d= 0,ls=0.0,diis 2 -152.8601131777 -1.88D-08 9.26D-07 6.00D-09 254.4 + d= 0,ls=0.0,diis 3 -152.8601131779 -1.87D-10 2.82D-07 5.97D-09 256.5 - Total DFT energy = -152.860113450958 - One electron energy = -282.558941735670 - Coulomb energy = 111.726711251553 - Exchange-Corr. energy = -18.599605514509 - Nuclear repulsion energy = 36.571722547668 + Total DFT energy = -152.860113177889 + One electron energy = -282.662203934309 + Coulomb energy = 111.778660405470 + Exchange-Corr. energy = -18.599833543381 + Nuclear repulsion energy = 36.623263894331 - Numeric. integr. density = 19.999999999624 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998643 + Total iterative time = 6.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00308903 y = 0.05612949 z = 0.00000000 + x = -0.00281153 y = 0.05413456 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.737865107112 -0.360227100795 0.000000000000 - -0.360227100795 8.268621182811 0.000000000000 - 0.000000000000 0.000000000000 283.610507566470 + 282.197450810096 -0.186893689656 0.000000000000 + -0.186893689656 8.272735211505 0.000000000000 + 0.000000000000 0.000000000000 282.072914090419 Line search: - step= 1.00 grad=-1.9D-09 hess=-1.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-7.5D-09 hess=-5.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 13 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06591313 1.52470173 0.00000000 - 2 H 1.0000 0.81363668 1.89867966 0.00000000 - 3 H 1.0000 0.05948692 0.56867108 0.00000000 - 4 O 8.0000 0.05924709 -1.39552223 0.00000000 - 5 H 1.0000 -0.41287664 -1.72795718 -0.76368502 - 6 H 1.0000 -0.41287664 -1.72795718 0.76368502 - + 1 O 8.0000 -0.06677482 1.51935047 0.00000000 + 2 H 1.0000 0.81136278 1.89658133 0.00000000 + 3 H 1.0000 0.06171101 0.56356943 0.00000000 + 4 O 8.0000 0.06046172 -1.39270825 0.00000000 + 5 H 1.0000 -0.41302821 -1.72308856 -0.76374383 + 6 H 1.0000 -0.41302821 -1.72308856 0.76374383 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5717225477 + Effective nuclear repulsion energy (a.u.) 36.6232638943 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112590208 0.0847965520 0.0000000000 - + -0.0065903017 0.0512332053 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38235,258 +9843,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38518,14 +9874,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113450958 + Total DFT energy = -152.860113177889 **** WARNING Zero Coefficient **** on atom " O" @@ -38534,18 +9890,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38587,559 +9931,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -39158,14 +9950,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39174,11 +9966,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39193,7 +9985,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39202,12 +9994,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -39219,26 +10011,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124558 2.881268 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537550 3.587984 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112414 1.074633 0.000000 -0.000005 -0.000001 0.000000 - 4 O 0.111961 -2.637155 0.000000 0.000011 -0.000005 0.000000 - 5 H -0.780224 -3.265366 -1.443155 -0.000004 0.000003 0.000002 - 6 H -0.780224 -3.265366 1.443155 -0.000004 0.000003 -0.000002 - + 1 O -0.126186 2.871156 0.000000 0.000003 -0.000025 0.000000 + 2 H 1.533253 3.584019 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116617 1.064992 0.000000 0.000002 0.000029 0.000000 + 4 O 0.114256 -2.631837 0.000000 -0.000004 -0.000023 0.000000 + 5 H -0.780510 -3.256165 -1.443267 0.000001 0.000010 -0.000006 + 6 H -0.780510 -3.256165 1.443267 0.000001 0.000010 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.86011345 -2.1D-09 0.00000 0.00000 0.00010 0.00030 53.9 - ok ok +@ 13 -152.86011318 -8.0D-09 0.00002 0.00001 0.00012 0.00029 265.9 + ok @@ -39246,37 +10038,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96419 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52033 0.00000 - 7 Bend 2 1 3 105.56215 -0.00000 - 8 Bend 3 4 5 110.32131 -0.00000 - 9 Bend 3 4 6 110.32131 -0.00000 - 10 Bend 5 4 6 105.81436 -0.00000 - 11 Torsion 1 3 4 5 58.27711 -0.00000 - 12 Torsion 1 3 4 6 -58.27711 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95628 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.30703 -0.00001 + 7 Bend 2 1 3 105.59104 0.00000 + 8 Bend 3 4 5 110.20561 -0.00001 + 9 Bend 3 4 6 110.20561 -0.00001 + 10 Bend 5 4 6 105.82439 0.00001 + 11 Torsion 1 3 4 5 58.21422 -0.00000 + 12 Torsion 1 3 4 6 -58.21422 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39326,564 +10112,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -39897,12 +10125,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -39921,14 +10149,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39937,11 +10165,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39956,7 +10184,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39972,692 +10200,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 265.9 + Time prior to 1st pass: 265.9 + Local filesystem for scratch_dir - Time after variat. SCF: 54.1 - Time prior to 1st pass: 54.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134327 -1.89D+02 2.95D-06 1.83D-07 54.5 - d= 0,ls=0.0,diis 2 -152.8601134522 -1.95D-08 1.13D-06 9.89D-09 54.8 - d= 0,ls=0.0,diis 3 -152.8601134522 -2.41D-11 3.80D-07 1.19D-08 55.2 + d= 0,ls=0.0,diis 1 -152.8601131683 -1.89D+02 2.75D-06 1.48D-07 268.1 + d= 0,ls=0.0,diis 2 -152.8601131848 -1.66D-08 8.75D-07 5.32D-09 270.3 + d= 0,ls=0.0,diis 3 -152.8601131850 -1.64D-10 2.67D-07 5.32D-09 272.4 - Total DFT energy = -152.860113452227 - One electron energy = -282.558721224193 - Coulomb energy = 111.726640793970 - Exchange-Corr. energy = -18.599607904824 - Nuclear repulsion energy = 36.571574882819 + Total DFT energy = -152.860113184973 + One electron energy = -282.662079659235 + Coulomb energy = 111.778605272657 + Exchange-Corr. energy = -18.599833197543 + Nuclear repulsion energy = 36.623194399148 - Numeric. integr. density = 19.999999999613 - - Total iterative time = 1.1s + Numeric. integr. density = 19.999999998634 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00312998 y = 0.05626284 z = 0.00000000 + x = -0.00283948 y = 0.05425616 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742108524981 -0.367533477039 0.000000000000 - -0.367533477039 8.268165493165 0.000000000000 - 0.000000000000 0.000000000000 283.614128869685 + 282.199783355209 -0.191921026048 0.000000000000 + -0.191921026048 8.272380089273 0.000000000000 + 0.000000000000 0.000000000000 282.074903983015 Line search: - step= 1.00 grad=-2.1D-09 hess= 8.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-6.6D-09 hess=-4.8D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 14 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589267 1.52479192 0.00000000 - 2 H 1.0000 0.81372156 1.89861814 0.00000000 - 3 H 1.0000 0.05934580 0.56874058 0.00000000 - 4 O 8.0000 0.05917455 -1.39544280 0.00000000 - 5 H 1.0000 -0.41282248 -1.72804598 -0.76369258 - 6 H 1.0000 -0.41282248 -1.72804598 0.76369258 - + 1 O 8.0000 -0.06675967 1.51943015 0.00000000 + 2 H 1.0000 0.81144438 1.89650696 0.00000000 + 3 H 1.0000 0.06156723 0.56362616 0.00000000 + 4 O 8.0000 0.06041103 -1.39263326 0.00000000 + 5 H 1.0000 -0.41297935 -1.72315706 -0.76374326 + 6 H 1.0000 -0.41297935 -1.72315706 0.76374326 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715748828 + Effective nuclear repulsion energy (a.u.) 36.6231943991 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0119479172 0.0870401537 0.0000000000 - + -0.0070604167 0.0532790840 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40720,119 +10385,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113452227 + Total DFT energy = -152.860113184973 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40880,468 +10442,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -41360,14 +10461,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41376,11 +10477,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41395,7 +10496,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41404,12 +10505,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -41421,26 +10522,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124519 2.881439 0.000000 0.000002 0.000002 0.000000 - 2 H 1.537711 3.587868 0.000000 0.000002 -0.000002 0.000000 - 3 H 0.112147 1.074764 0.000000 -0.000006 -0.000000 0.000000 - 4 O 0.111824 -2.637005 0.000000 0.000011 -0.000002 0.000000 - 5 H -0.780121 -3.265533 -1.443170 -0.000004 0.000001 -0.000001 - 6 H -0.780121 -3.265533 1.443170 -0.000004 0.000001 0.000001 - + 1 O -0.126157 2.871307 0.000000 0.000003 -0.000023 0.000000 + 2 H 1.533408 3.583878 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116345 1.065099 0.000000 0.000001 0.000027 0.000000 + 4 O 0.114160 -2.631695 0.000000 -0.000003 -0.000022 0.000000 + 5 H -0.780418 -3.256295 -1.443265 0.000001 0.000009 -0.000005 + 6 H -0.780418 -3.256295 1.443265 0.000001 0.000009 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.86011345 -1.3D-09 0.00000 0.00000 0.00012 0.00027 56.8 - ok ok +@ 14 -152.86011318 -7.1D-09 0.00002 0.00001 0.00011 0.00027 281.7 + ok @@ -41448,91 +10549,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96418 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.53201 0.00000 - 7 Bend 2 1 3 105.56195 -0.00000 - 8 Bend 3 4 5 110.33095 -0.00000 - 9 Bend 3 4 6 110.33095 -0.00000 - 10 Bend 5 4 6 105.81555 -0.00000 - 11 Torsion 1 3 4 5 58.28361 -0.00000 - 12 Torsion 1 3 4 6 -58.28361 0.00000 + 1 Stretch 1 2 0.95573 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95626 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.31929 -0.00001 + 7 Bend 2 1 3 105.59052 0.00000 + 8 Bend 3 4 5 110.21333 -0.00001 + 9 Bend 3 4 6 110.21333 -0.00001 + 10 Bend 5 4 6 105.82431 0.00001 + 11 Torsion 1 3 4 5 58.21875 -0.00000 + 12 Torsion 1 3 4 6 -58.21875 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41549,92 +10590,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41665,424 +10620,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -42099,12 +10636,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42123,14 +10660,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42139,11 +10676,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42158,7 +10695,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42174,692 +10711,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 281.8 + Time prior to 1st pass: 281.8 + Local filesystem for scratch_dir - Time after variat. SCF: 57.0 - Time prior to 1st pass: 57.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134495 -1.89D+02 1.87D-06 3.95D-08 57.4 - d= 0,ls=0.0,diis 2 -152.8601134540 -4.47D-09 4.25D-07 1.86D-09 57.7 - d= 0,ls=0.0,diis 3 -152.8601134540 -3.13D-13 1.50D-07 2.38D-09 58.0 + d= 0,ls=0.0,diis 1 -152.8601131767 -1.89D+02 2.57D-06 1.30D-07 284.0 + d= 0,ls=0.0,diis 2 -152.8601131912 -1.45D-08 8.27D-07 4.74D-09 286.1 + d= 0,ls=0.0,diis 3 -152.8601131913 -1.38D-10 2.53D-07 4.76D-09 288.3 - Total DFT energy = -152.860113453969 - One electron energy = -282.558859633709 - Coulomb energy = 111.726685736013 - Exchange-Corr. energy = -18.599605741554 - Nuclear repulsion energy = 36.571666185281 + Total DFT energy = -152.860113191338 + One electron energy = -282.661962603151 + Coulomb energy = 111.778553589753 + Exchange-Corr. energy = -18.599832869582 + Nuclear repulsion energy = 36.623128691642 - Numeric. integr. density = 19.999999999619 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998633 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00313507 y = 0.05621442 z = 0.00000000 + x = -0.00286655 y = 0.05437052 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.739746500297 -0.367815696055 0.000000000000 - -0.367815696055 8.268031203379 0.000000000000 - 0.000000000000 0.000000000000 283.611730749401 + 282.201983912303 -0.196769662931 0.000000000000 + -0.196769662931 8.272035310872 0.000000000000 + 0.000000000000 0.000000000000 282.076770669749 Line search: - step= 1.00 grad=-1.2D-09 hess=-5.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.9D-09 hess=-5.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 15 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589678 1.52475292 0.00000000 - 2 H 1.0000 0.81367053 1.89868906 0.00000000 - 3 H 1.0000 0.05945489 0.56871633 0.00000000 - 4 O 8.0000 0.05917219 -1.39546539 0.00000000 - 5 H 1.0000 -0.41284828 -1.72803852 -0.76368812 - 6 H 1.0000 -0.41284828 -1.72803852 0.76368812 - + 1 O 8.0000 -0.06674526 1.51950494 0.00000000 + 2 H 1.0000 0.81152037 1.89643893 0.00000000 + 3 H 1.0000 0.06143420 0.56367969 0.00000000 + 4 O 8.0000 0.06036218 -1.39256260 0.00000000 + 5 H 1.0000 -0.41293362 -1.72322254 -0.76374276 + 6 H 1.0000 -0.41293362 -1.72322254 0.76374276 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5716661853 + Effective nuclear repulsion energy (a.u.) 36.6231286916 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0120335256 0.0862254841 0.0000000000 - + -0.0075159059 0.0552031461 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42922,14 +10896,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113453969 + Total DFT energy = -152.860113191338 **** WARNING Zero Coefficient **** on atom " O" @@ -42950,156 +10924,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43129,421 +10953,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -43562,14 +10972,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43578,11 +10988,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43597,7 +11007,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43606,12 +11016,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -43623,26 +11033,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124527 2.881365 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537614 3.588002 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112353 1.074718 0.000000 -0.000004 -0.000001 0.000000 - 4 O 0.111819 -2.637047 0.000000 0.000009 -0.000004 0.000000 - 5 H -0.780170 -3.265519 -1.443161 -0.000004 0.000002 0.000002 - 6 H -0.780170 -3.265519 1.443161 -0.000004 0.000002 -0.000002 - + 1 O -0.126130 2.871448 0.000000 0.000003 -0.000022 0.000000 + 2 H 1.533551 3.583750 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116094 1.065200 0.000000 0.000001 0.000025 0.000000 + 4 O 0.114068 -2.631562 0.000000 -0.000003 -0.000021 0.000000 + 5 H -0.780331 -3.256418 -1.443265 0.000001 0.000009 -0.000005 + 6 H -0.780331 -3.256418 1.443265 0.000001 0.000009 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.97 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.97 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.86011345 -1.7D-09 0.00000 0.00000 0.00007 0.00021 59.6 - ok ok +@ 15 -152.86011319 -6.4D-09 0.00002 0.00001 0.00011 0.00025 297.5 + ok @@ -43650,595 +11060,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96418 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52197 0.00000 - 7 Bend 2 1 3 105.56233 -0.00000 - 8 Bend 3 4 5 110.33079 -0.00000 - 9 Bend 3 4 6 110.33079 -0.00000 - 10 Bend 5 4 6 105.81505 -0.00000 - 11 Torsion 1 3 4 5 58.28321 -0.00000 - 12 Torsion 1 3 4 6 -58.28321 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95624 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.33061 -0.00001 + 7 Bend 2 1 3 105.59005 0.00000 + 8 Bend 3 4 5 110.22071 -0.00001 + 9 Bend 3 4 6 110.22071 -0.00001 + 10 Bend 5 4 6 105.82423 0.00001 + 11 Torsion 1 3 4 5 58.22309 -0.00000 + 12 Torsion 1 3 4 6 -58.22309 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44301,12 +11147,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -44325,14 +11171,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44341,11 +11187,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44360,7 +11206,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44376,128 +11222,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 297.6 + Time prior to 1st pass: 297.6 + Local filesystem for scratch_dir - Time after variat. SCF: 59.8 - Time prior to 1st pass: 59.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134448 -1.89D+02 2.08D-06 9.46D-08 60.2 - d= 0,ls=0.0,diis 2 -152.8601134548 -1.00D-08 8.21D-07 5.15D-09 60.5 - d= 0,ls=0.0,diis 3 -152.8601134549 -1.39D-11 2.76D-07 6.14D-09 60.8 + d= 0,ls=0.0,diis 1 -152.8601131840 -1.89D+02 2.40D-06 1.15D-07 299.8 + d= 0,ls=0.0,diis 2 -152.8601131968 -1.28D-08 7.82D-07 4.22D-09 301.9 + d= 0,ls=0.0,diis 3 -152.8601131969 -1.24D-10 2.40D-07 4.25D-09 304.1 - Total DFT energy = -152.860113454861 - One electron energy = -282.558703801742 - Coulomb energy = 111.726637313099 - Exchange-Corr. energy = -18.599607388813 - Nuclear repulsion energy = 36.571560422595 + Total DFT energy = -152.860113196946 + One electron energy = -282.661852323188 + Coulomb energy = 111.778505063202 + Exchange-Corr. energy = -18.599832553957 + Nuclear repulsion energy = 36.623066616997 - Numeric. integr. density = 19.999999999623 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998630 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00316660 y = 0.05631045 z = 0.00000000 + x = -0.00289275 y = 0.05447814 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742731781123 -0.373381112903 0.000000000000 - -0.373381112903 8.267675119086 0.000000000000 - 0.000000000000 0.000000000000 283.614239126167 + 282.204060931417 -0.201441834919 0.000000000000 + -0.201441834919 8.271700977728 0.000000000000 + 0.000000000000 0.000000000000 282.078523100955 Line search: - step= 1.00 grad=-1.3D-09 hess= 4.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.2D-09 hess=-3.9D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 16 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06588170 1.52481724 0.00000000 - 2 H 1.0000 0.81372956 1.89864994 0.00000000 - 3 H 1.0000 0.05935930 0.56876639 0.00000000 - 4 O 8.0000 0.05911700 -1.39540758 0.00000000 - 5 H 1.0000 -0.41280995 -1.72810506 -0.76369361 - 6 H 1.0000 -0.41280995 -1.72810506 0.76369361 - + 1 O 8.0000 -0.06673155 1.51957519 0.00000000 + 2 H 1.0000 0.81159120 1.89637664 0.00000000 + 3 H 1.0000 0.06131102 0.56373023 0.00000000 + 4 O 8.0000 0.06031515 -1.39249598 0.00000000 + 5 H 1.0000 -0.41289077 -1.72328510 -0.76374232 + 6 H 1.0000 -0.41289077 -1.72328510 0.76374232 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715604226 + Effective nuclear repulsion energy (a.u.) 36.6230666170 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0125640921 0.0878411136 0.0000000000 - + -0.0079567368 0.0570136905 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44505,132 +11352,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44667,444 +11388,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45124,14 +11407,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113454861 + Total DFT energy = -152.860113196946 **** WARNING Zero Coefficient **** on atom " O" @@ -45181,571 +11464,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -45764,14 +11483,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45780,11 +11499,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45799,7 +11518,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45808,12 +11527,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -45825,26 +11544,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124498 2.881487 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537726 3.587928 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112173 1.074813 0.000000 -0.000005 -0.000000 0.000000 - 4 O 0.111715 -2.636938 0.000000 0.000009 -0.000002 0.000000 - 5 H -0.780098 -3.265645 -1.443172 -0.000004 0.000001 -0.000001 - 6 H -0.780098 -3.265645 1.443172 -0.000004 0.000001 0.000001 - + 1 O -0.126104 2.871581 0.000000 0.000003 -0.000020 0.000000 + 2 H 1.533685 3.583632 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115861 1.065296 0.000000 0.000000 0.000023 0.000000 + 4 O 0.113979 -2.631436 0.000000 -0.000002 -0.000020 0.000000 + 5 H -0.780250 -3.256537 -1.443264 0.000001 0.000008 -0.000005 + 6 H -0.780250 -3.256537 1.443264 0.000001 0.000008 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.86011345 -8.9D-10 0.00000 0.00000 0.00009 0.00018 62.4 - ok ok +@ 16 -152.86011320 -5.6D-09 0.00002 0.00001 0.00010 0.00023 313.3 + ok @@ -45852,595 +11571,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52978 0.00000 - 7 Bend 2 1 3 105.56223 -0.00000 - 8 Bend 3 4 5 110.33807 -0.00000 - 9 Bend 3 4 6 110.33807 -0.00000 - 10 Bend 5 4 6 105.81591 -0.00000 - 11 Torsion 1 3 4 5 58.28810 -0.00000 - 12 Torsion 1 3 4 6 -58.28810 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95623 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.34106 -0.00000 + 7 Bend 2 1 3 105.58961 0.00000 + 8 Bend 3 4 5 110.22778 -0.00001 + 9 Bend 3 4 6 110.22778 -0.00001 + 10 Bend 5 4 6 105.82417 0.00000 + 11 Torsion 1 3 4 5 58.22726 -0.00000 + 12 Torsion 1 3 4 6 -58.22726 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46503,12 +11658,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46527,14 +11682,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46543,11 +11698,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46562,7 +11717,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46578,195 +11733,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 313.4 + Time prior to 1st pass: 313.4 + Local filesystem for scratch_dir - Time after variat. SCF: 62.6 - Time prior to 1st pass: 62.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134542 -1.89D+02 1.28D-06 1.67D-08 63.0 - d= 0,ls=0.0,diis 2 -152.8601134561 -1.91D-09 2.62D-07 7.31D-10 63.4 - d= 0,ls=0.0,diis 3 -152.8601134561 -9.95D-13 9.32D-08 9.40D-10 63.7 + d= 0,ls=0.0,diis 1 -152.8601131905 -1.89D+02 2.24D-06 1.02D-07 315.6 + d= 0,ls=0.0,diis 2 -152.8601132019 -1.13D-08 7.39D-07 3.76D-09 317.7 + d= 0,ls=0.0,diis 3 -152.8601132020 -1.09D-10 2.28D-07 3.80D-09 319.9 - Total DFT energy = -152.860113456072 - One electron energy = -282.558796487292 - Coulomb energy = 111.726667298459 - Exchange-Corr. energy = -18.599605909386 - Nuclear repulsion energy = 36.571621642147 + Total DFT energy = -152.860113201979 + One electron energy = -282.661748343672 + Coulomb energy = 111.778459489408 + Exchange-Corr. energy = -18.599832252826 + Nuclear repulsion energy = 36.623007905110 - Numeric. integr. density = 19.999999999633 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998610 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00317354 y = 0.05628265 z = 0.00000000 + x = -0.00291808 y = 0.05457946 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.741207809004 -0.374133609226 0.000000000000 - -0.374133609226 8.267537052117 0.000000000000 - 0.000000000000 0.000000000000 283.612642044521 + 282.206022410248 -0.205940313277 0.000000000000 + -0.205940313277 8.271377263148 0.000000000000 + 0.000000000000 0.000000000000 282.080169445359 Line search: - step= 1.00 grad=-8.4D-10 hess=-3.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.6D-09 hess=-3.9D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 17 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06588338 1.52479359 0.00000000 - 2 H 1.0000 0.81369625 1.89870028 0.00000000 - 3 H 1.0000 0.05943342 0.56875270 0.00000000 - 4 O 8.0000 0.05910986 -1.39541928 0.00000000 - 5 H 1.0000 -0.41282594 -1.72810571 -0.76369066 - 6 H 1.0000 -0.41282594 -1.72810571 0.76369066 - + 1 O 8.0000 -0.06671851 1.51964122 0.00000000 + 2 H 1.0000 0.81165727 1.89631956 0.00000000 + 3 H 1.0000 0.06119684 0.56377797 0.00000000 + 4 O 8.0000 0.06026990 -1.39243314 0.00000000 + 5 H 1.0000 -0.41285061 -1.72334487 -0.76374193 + 6 H 1.0000 -0.41285061 -1.72334487 0.76374193 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5716216421 + Effective nuclear repulsion energy (a.u.) 36.6230079051 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0126807431 0.0873734309 0.0000000000 - + -0.0083828541 0.0587184299 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46816,503 +11905,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -47326,14 +11918,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113456072 + Total DFT energy = -152.860113201979 **** WARNING Zero Coefficient **** on atom " O" @@ -47354,44 +11946,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47421,533 +11975,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -47966,14 +11994,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47982,11 +12010,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48001,7 +12029,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48010,12 +12038,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -48027,26 +12055,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124502 2.881442 0.000000 0.000001 0.000002 0.000000 - 2 H 1.537663 3.588023 0.000000 0.000001 -0.000001 0.000000 - 3 H 0.112313 1.074787 0.000000 -0.000004 -0.000001 0.000000 - 4 O 0.111701 -2.636960 0.000000 0.000008 -0.000004 0.000000 - 5 H -0.780128 -3.265646 -1.443166 -0.000003 0.000002 0.000001 - 6 H -0.780128 -3.265646 1.443166 -0.000003 0.000002 -0.000001 - + 1 O -0.126080 2.871706 0.000000 0.000003 -0.000019 0.000000 + 2 H 1.533810 3.583524 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115645 1.065386 0.000000 -0.000000 0.000022 0.000000 + 4 O 0.113894 -2.631317 0.000000 -0.000002 -0.000019 0.000000 + 5 H -0.780175 -3.256650 -1.443263 0.000001 0.000008 -0.000005 + 6 H -0.780175 -3.256650 1.443263 0.000001 0.000008 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.97 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.97 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.86011346 -1.2D-09 0.00000 0.00000 0.00005 0.00014 65.3 - ok ok +@ 17 -152.86011320 -5.0D-09 0.00002 0.00001 0.00009 0.00022 329.1 + ok @@ -48054,595 +12082,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52287 0.00000 - 7 Bend 2 1 3 105.56251 -0.00000 - 8 Bend 3 4 5 110.33866 -0.00000 - 9 Bend 3 4 6 110.33866 -0.00000 - 10 Bend 5 4 6 105.81561 -0.00000 - 11 Torsion 1 3 4 5 58.28827 -0.00000 - 12 Torsion 1 3 4 6 -58.28827 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96438 -0.00002 + 3 Stretch 3 4 1.95621 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.35071 -0.00000 + 7 Bend 2 1 3 105.58921 0.00000 + 8 Bend 3 4 5 110.23453 -0.00001 + 9 Bend 3 4 6 110.23453 -0.00001 + 10 Bend 5 4 6 105.82411 0.00000 + 11 Torsion 1 3 4 5 58.23124 -0.00000 + 12 Torsion 1 3 4 6 -58.23124 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48705,12 +12169,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -48729,14 +12193,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48745,11 +12209,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48764,7 +12228,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48780,692 +12244,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 329.1 + Time prior to 1st pass: 329.1 + Local filesystem for scratch_dir - Time after variat. SCF: 65.5 - Time prior to 1st pass: 65.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134514 -1.89D+02 1.50D-06 5.05D-08 65.9 - d= 0,ls=0.0,diis 2 -152.8601134567 -5.34D-09 6.07D-07 2.77D-09 66.2 - d= 0,ls=0.0,diis 3 -152.8601134567 -8.92D-12 2.05D-07 3.29D-09 66.5 + d= 0,ls=0.0,diis 1 -152.8601131964 -1.89D+02 2.10D-06 9.02D-08 331.3 + d= 0,ls=0.0,diis 2 -152.8601132064 -1.00D-08 7.00D-07 3.35D-09 333.5 + d= 0,ls=0.0,diis 3 -152.8601132065 -9.40D-11 2.16D-07 3.41D-09 335.6 - Total DFT energy = -152.860113456745 - One electron energy = -282.558686193931 - Coulomb energy = 111.726633383628 - Exchange-Corr. energy = -18.599606996702 - Nuclear repulsion energy = 36.571546350260 + Total DFT energy = -152.860113206507 + One electron energy = -282.661650269495 + Coulomb energy = 111.778416650171 + Exchange-Corr. energy = -18.599831964395 + Nuclear repulsion energy = 36.622952377212 - Numeric. integr. density = 19.999999999632 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998607 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00319820 y = 0.05635287 z = 0.00000000 + x = -0.00294254 y = 0.05467492 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.743327443957 -0.378440055899 0.000000000000 - -0.378440055899 8.267253627541 0.000000000000 - 0.000000000000 0.000000000000 283.614391274934 + 282.207875570939 -0.210268333075 0.000000000000 + -0.210268333075 8.271064185091 0.000000000000 + 0.000000000000 0.000000000000 282.081717137993 Line search: - step= 1.00 grad=-8.8D-10 hess= 2.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.1D-09 hess=-3.8D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 18 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06587208 1.52484013 0.00000000 - 2 H 1.0000 0.81373779 1.89867562 0.00000000 - 3 H 1.0000 0.05936818 0.56878936 0.00000000 - 4 O 8.0000 0.05906719 -1.39537651 0.00000000 - 5 H 1.0000 -0.41279840 -1.72815636 -0.76369462 - 6 H 1.0000 -0.41279840 -1.72815636 0.76369462 - + 1 O 8.0000 -0.06670611 1.51970332 0.00000000 + 2 H 1.0000 0.81171895 1.89626720 0.00000000 + 3 H 1.0000 0.06109091 0.56382309 0.00000000 + 4 O 8.0000 0.06022639 -1.39237383 0.00000000 + 5 H 1.0000 -0.41281294 -1.72340195 -0.76374159 + 6 H 1.0000 -0.41281294 -1.72340195 0.76374159 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715463503 + Effective nuclear repulsion energy (a.u.) 36.6229523772 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0130957526 0.0885548304 0.0000000000 - + -0.0087943362 0.0603244315 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49528,14 +12429,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113456745 + Total DFT energy = -152.860113206507 **** WARNING Zero Coefficient **** on atom " O" @@ -49544,90 +12445,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49669,487 +12486,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -50168,14 +12505,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50184,11 +12521,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50203,7 +12540,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50212,12 +12549,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -50229,26 +12566,26 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124480 2.881530 0.000000 0.000001 0.000001 0.000000 - 2 H 1.537741 3.587977 0.000000 0.000002 -0.000001 0.000000 - 3 H 0.112190 1.074856 0.000000 -0.000004 -0.000000 0.000000 - 4 O 0.111621 -2.636879 0.000000 0.000008 -0.000002 0.000000 - 5 H -0.780076 -3.265742 -1.443174 -0.000003 0.000001 -0.000000 - 6 H -0.780076 -3.265742 1.443174 -0.000003 0.000001 0.000000 - + 1 O -0.126056 2.871823 0.000000 0.000003 -0.000018 0.000000 + 2 H 1.533926 3.583425 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115445 1.065471 0.000000 -0.000000 0.000021 0.000000 + 4 O 0.113811 -2.631205 0.000000 -0.000002 -0.000018 0.000000 + 5 H -0.780103 -3.256757 -1.443262 0.000000 0.000008 -0.000004 + 6 H -0.780103 -3.256757 1.443262 0.000000 0.000008 0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.99 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.99 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.86011346 -6.7D-10 0.00000 0.00000 0.00006 0.00012 68.2 - ok ok +@ 18 -152.86011321 -4.5D-09 0.00002 0.00001 0.00009 0.00020 344.8 + ok @@ -50256,31 +12593,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96417 0.00000 - 4 Stretch 4 5 0.95741 0.00000 - 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52811 0.00000 - 7 Bend 2 1 3 105.56246 -0.00000 - 8 Bend 3 4 5 110.34425 -0.00000 - 9 Bend 3 4 6 110.34425 -0.00000 - 10 Bend 5 4 6 105.81624 -0.00000 - 11 Torsion 1 3 4 5 58.29201 -0.00000 - 12 Torsion 1 3 4 6 -58.29201 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95620 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.35964 -0.00000 + 7 Bend 2 1 3 105.58884 0.00000 + 8 Bend 3 4 5 110.24100 -0.00001 + 9 Bend 3 4 6 110.24100 -0.00001 + 10 Bend 5 4 6 105.82407 0.00000 + 11 Torsion 1 3 4 5 58.23507 -0.00000 + 12 Torsion 1 3 4 6 -58.23507 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50288,6 +12625,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50323,575 +12665,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -50907,12 +12680,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -50931,14 +12704,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50947,11 +12720,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50966,7 +12739,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50982,175 +12755,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 344.9 + Time prior to 1st pass: 344.9 + Local filesystem for scratch_dir - Time after variat. SCF: 68.4 - Time prior to 1st pass: 68.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134567 -1.89D+02 8.87D-07 7.32D-09 68.8 - d= 0,ls=0.0,diis 2 -152.8601134575 -8.71D-10 1.63D-07 2.88D-10 69.1 + d= 0,ls=0.0,diis 1 -152.8601132016 -1.89D+02 1.97D-06 7.99D-08 347.1 + d= 0,ls=0.0,diis 2 -152.8601132105 -8.91D-09 6.62D-07 3.00D-09 349.3 + d= 0,ls=0.0,diis 3 -152.8601132105 -8.09D-11 2.05D-07 3.05D-09 351.4 - Total DFT energy = -152.860113457537 - One electron energy = -282.558709484731 - Coulomb energy = 111.726609887305 - Exchange-Corr. energy = -18.599600394639 - Nuclear repulsion energy = 36.571586534529 + Total DFT energy = -152.860113210537 + One electron energy = -282.661557710112 + Coulomb energy = 111.778376360945 + Exchange-Corr. energy = -18.599831688874 + Nuclear repulsion energy = 36.622899827505 - Numeric. integr. density = 19.999999999645 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998618 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00320585 y = 0.05633824 z = 0.00000000 + x = -0.00296613 y = 0.05476490 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742361619877 -0.379424332425 0.000000000000 - -0.379424332425 8.267120796938 0.000000000000 - 0.000000000000 0.000000000000 283.613334520455 + 282.209627202277 -0.214429508548 0.000000000000 + -0.214429508548 8.270761747327 0.000000000000 + 0.000000000000 0.000000000000 282.083173038397 Line search: - step= 1.00 grad=-5.8D-10 hess=-2.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-3.7D-09 hess=-3.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 19 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06587229 1.52482644 0.00000000 - 2 H 1.0000 0.81371624 1.89871178 0.00000000 - 3 H 1.0000 0.05941868 0.56878236 0.00000000 - 4 O 8.0000 0.05905767 -1.39538143 0.00000000 - 5 H 1.0000 -0.41280802 -1.72816164 -0.76369271 - 6 H 1.0000 -0.41280802 -1.72816164 0.76369271 - + 1 O 8.0000 -0.06669431 1.51976177 0.00000000 + 2 H 1.0000 0.81177659 1.89621915 0.00000000 + 3 H 1.0000 0.06099255 0.56386574 0.00000000 + 4 O 8.0000 0.06018458 -1.39231784 0.00000000 + 5 H 1.0000 -0.41277757 -1.72345647 -0.76374128 + 6 H 1.0000 -0.41277757 -1.72345647 0.76374128 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715865345 + Effective nuclear repulsion energy (a.u.) 36.6228998275 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0132243767 0.0883086287 0.0000000000 - + -0.0091912942 0.0618382410 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51200,522 +12927,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -51729,14 +12940,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113457537 + Total DFT energy = -152.860113210537 **** WARNING Zero Coefficient **** on atom " O" @@ -51745,189 +12956,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51969,388 +12997,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -52369,14 +13016,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52385,11 +13032,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52404,7 +13051,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52413,12 +13060,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -52430,25 +13077,6668 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124481 2.881504 0.000000 0.000001 0.000001 0.000000 - 2 H 1.537701 3.588045 0.000000 0.000001 -0.000001 0.000000 - 3 H 0.112285 1.074843 0.000000 -0.000003 0.000001 0.000000 - 4 O 0.111603 -2.636889 0.000000 0.000007 -0.000002 0.000000 - 5 H -0.780094 -3.265752 -1.443170 -0.000003 0.000001 0.000001 - 6 H -0.780094 -3.265752 1.443170 -0.000003 0.000001 -0.000001 - + 1 O -0.126034 2.871933 0.000000 0.000003 -0.000017 0.000000 + 2 H 1.534035 3.583335 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115259 1.065552 0.000000 -0.000001 0.000019 0.000000 + 4 O 0.113732 -2.631099 0.000000 -0.000001 -0.000017 0.000000 + 5 H -0.780037 -3.256860 -1.443262 0.000000 0.000007 -0.000004 + 6 H -0.780037 -3.256860 1.443262 0.000000 0.000007 0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.86011346 -7.9D-10 0.00000 0.00000 0.00003 0.00010 70.8 +@ 19 -152.86011321 -4.0D-09 0.00002 0.00001 0.00008 0.00019 360.6 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95618 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.36791 -0.00000 + 7 Bend 2 1 3 105.58850 0.00000 + 8 Bend 3 4 5 110.24717 -0.00001 + 9 Bend 3 4 6 110.24717 -0.00001 + 10 Bend 5 4 6 105.82403 0.00000 + 11 Torsion 1 3 4 5 58.23872 -0.00000 + 12 Torsion 1 3 4 6 -58.23872 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 360.7 + Time prior to 1st pass: 360.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132062 -1.89D+02 1.84D-06 7.10D-08 362.9 + d= 0,ls=0.0,diis 2 -152.8601132141 -7.89D-09 6.27D-07 2.68D-09 365.0 + d= 0,ls=0.0,diis 3 -152.8601132142 -7.36D-11 1.94D-07 2.74D-09 367.2 + + + Total DFT energy = -152.860113214188 + One electron energy = -282.661470310585 + Coulomb energy = 111.778338439934 + Exchange-Corr. energy = -18.599831425405 + Nuclear repulsion energy = 36.622850081869 + + Numeric. integr. density = 19.999999998596 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00298887 y = 0.05484975 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.211283667240 -0.218427778862 0.000000000000 + -0.218427778862 8.270469876185 0.000000000000 + 0.000000000000 0.000000000000 282.084543553358 + Line search: + step= 1.00 grad=-3.3D-09 hess=-3.3D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06668309 1.51981680 0.00000000 + 2 H 1.0000 0.81183049 1.89617500 0.00000000 + 3 H 1.0000 0.06090114 0.56390607 0.00000000 + 4 O 8.0000 0.06014443 -1.39226494 0.00000000 + 5 H 1.0000 -0.41274435 -1.72350853 -0.76374101 + 6 H 1.0000 -0.41274435 -1.72350853 0.76374101 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6228500819 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0095739098 0.0632658913 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113214188 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.126013 2.872037 0.000000 0.000003 -0.000016 0.000000 + 2 H 1.534137 3.583251 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115086 1.065628 0.000000 -0.000001 0.000018 0.000000 + 4 O 0.113656 -2.630999 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779974 -3.256959 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779974 -3.256959 1.443261 0.000000 0.000007 0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -152.86011321 -3.7D-09 0.00002 0.00001 0.00008 0.00017 376.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00002 + 3 Stretch 3 4 1.95617 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.37557 -0.00000 + 7 Bend 2 1 3 105.58819 0.00000 + 8 Bend 3 4 5 110.25308 -0.00001 + 9 Bend 3 4 6 110.25308 -0.00001 + 10 Bend 5 4 6 105.82400 0.00000 + 11 Torsion 1 3 4 5 58.24223 -0.00000 + 12 Torsion 1 3 4 6 -58.24223 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 376.4 + Time prior to 1st pass: 376.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132104 -1.89D+02 1.73D-06 6.31D-08 378.6 + d= 0,ls=0.0,diis 2 -152.8601132174 -7.00D-09 5.94D-07 2.40D-09 380.8 + d= 0,ls=0.0,diis 3 -152.8601132175 -6.59D-11 1.84D-07 2.46D-09 382.9 + + + Total DFT energy = -152.860113217459 + One electron energy = -282.661387749684 + Coulomb energy = 111.778302731791 + Exchange-Corr. energy = -18.599831173752 + Nuclear repulsion energy = 36.622802974186 + + Numeric. integr. density = 19.999999998587 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00301077 y = 0.05492982 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.212850664105 -0.222267275116 0.000000000000 + -0.222267275116 8.270188469602 0.000000000000 + 0.000000000000 0.000000000000 282.085834354341 + Line search: + step= 1.00 grad=-3.0D-09 hess=-2.9D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06667241 1.51986865 0.00000000 + 2 H 1.0000 0.81188093 1.89613440 0.00000000 + 3 H 1.0000 0.06081610 0.56394423 0.00000000 + 4 O 8.0000 0.06010590 -1.39221496 0.00000000 + 5 H 1.0000 -0.41271313 -1.72355822 -0.76374077 + 6 H 1.0000 -0.41271313 -1.72355822 0.76374077 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6228029742 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0099423990 0.0646129580 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113217459 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125993 2.872135 0.000000 0.000003 -0.000015 0.000000 + 2 H 1.534232 3.583174 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114926 1.065700 0.000000 -0.000001 0.000017 0.000000 + 4 O 0.113584 -2.630905 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779915 -3.257053 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779915 -3.257053 1.443261 0.000000 0.000007 0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -152.86011322 -3.3D-09 0.00001 0.00000 0.00007 0.00016 392.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95616 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.38268 -0.00000 + 7 Bend 2 1 3 105.58790 0.00000 + 8 Bend 3 4 5 110.25872 -0.00001 + 9 Bend 3 4 6 110.25872 -0.00001 + 10 Bend 5 4 6 105.82398 0.00000 + 11 Torsion 1 3 4 5 58.24558 -0.00000 + 12 Torsion 1 3 4 6 -58.24558 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 392.2 + Time prior to 1st pass: 392.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132141 -1.89D+02 1.63D-06 5.61D-08 394.4 + d= 0,ls=0.0,diis 2 -152.8601132203 -6.21D-09 5.63D-07 2.15D-09 396.6 + d= 0,ls=0.0,diis 3 -152.8601132204 -5.43D-11 1.75D-07 2.21D-09 398.7 + + + Total DFT energy = -152.860113220393 + One electron energy = -282.661309721235 + Coulomb energy = 111.778269084502 + Exchange-Corr. energy = -18.599830933342 + Nuclear repulsion energy = 36.622758349683 + + Numeric. integr. density = 19.999999998602 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00303185 y = 0.05500540 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.214333672464 -0.225952336687 0.000000000000 + -0.225952336687 8.269917380776 0.000000000000 + 0.000000000000 0.000000000000 282.087050858259 + Line search: + step= 1.00 grad=-2.7D-09 hess=-2.5D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06666224 1.51991753 0.00000000 + 2 H 1.0000 0.81192817 1.89609704 0.00000000 + 3 H 1.0000 0.06073693 0.56398034 0.00000000 + 4 O 8.0000 0.06006893 -1.39216770 0.00000000 + 5 H 1.0000 -0.41268376 -1.72360566 -0.76374057 + 6 H 1.0000 -0.41268376 -1.72360566 0.76374057 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6227583497 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0102970207 0.0658845986 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113220393 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125973 2.872228 0.000000 0.000003 -0.000014 0.000000 + 2 H 1.534322 3.583104 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114776 1.065768 0.000000 -0.000001 0.000016 0.000000 + 4 O 0.113514 -2.630815 0.000000 -0.000000 -0.000015 0.000000 + 5 H -0.779859 -3.257142 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779859 -3.257142 1.443260 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -152.86011322 -2.9D-09 0.00001 0.00000 0.00007 0.00015 407.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95615 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.38927 -0.00000 + 7 Bend 2 1 3 105.58763 0.00000 + 8 Bend 3 4 5 110.26412 -0.00000 + 9 Bend 3 4 6 110.26412 -0.00000 + 10 Bend 5 4 6 105.82396 0.00000 + 11 Torsion 1 3 4 5 58.24878 -0.00000 + 12 Torsion 1 3 4 6 -58.24878 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 407.9 + Time prior to 1st pass: 407.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132175 -1.89D+02 1.53D-06 5.00D-08 410.1 + d= 0,ls=0.0,diis 2 -152.8601132230 -5.52D-09 5.34D-07 1.92D-09 412.3 + d= 0,ls=0.0,diis 3 -152.8601132230 -5.12D-11 1.66D-07 1.98D-09 414.4 + + + Total DFT energy = -152.860113223037 + One electron energy = -282.661235943615 + Coulomb energy = 111.778237361791 + Exchange-Corr. energy = -18.599830703770 + Nuclear repulsion energy = 36.622716062557 + + Numeric. integr. density = 19.999999998604 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00305212 y = 0.05507679 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.215737716761 -0.229487429840 0.000000000000 + -0.229487429840 8.269656437339 0.000000000000 + 0.000000000000 0.000000000000 282.088197981514 + Line search: + step= 1.00 grad=-2.4D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06665257 1.51996362 0.00000000 + 2 H 1.0000 0.81197245 1.89606262 0.00000000 + 3 H 1.0000 0.06066315 0.56401453 0.00000000 + 4 O 8.0000 0.06003348 -1.39212301 0.00000000 + 5 H 1.0000 -0.41265611 -1.72365094 -0.76374038 + 6 H 1.0000 -0.41265611 -1.72365094 0.76374038 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6227160626 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0106380617 0.0670855904 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113223037 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125955 2.872315 0.000000 0.000003 -0.000013 0.000000 + 2 H 1.534405 3.583039 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114637 1.065833 0.000000 -0.000001 0.000015 0.000000 + 4 O 0.113447 -2.630731 0.000000 -0.000000 -0.000014 0.000000 + 5 H -0.779807 -3.257228 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779807 -3.257228 1.443260 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.00 | + ---------------------------------------- + | WALL | 0.01 | 6.00 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -152.86011322 -2.6D-09 0.00001 0.00000 0.00006 0.00014 423.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95614 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.39540 -0.00000 + 7 Bend 2 1 3 105.58739 0.00000 + 8 Bend 3 4 5 110.26927 -0.00000 + 9 Bend 3 4 6 110.26927 -0.00000 + 10 Bend 5 4 6 105.82395 0.00000 + 11 Torsion 1 3 4 5 58.25185 -0.00000 + 12 Torsion 1 3 4 6 -58.25185 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 423.7 + Time prior to 1st pass: 423.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132205 -1.89D+02 1.44D-06 4.46D-08 425.9 + d= 0,ls=0.0,diis 2 -152.8601132254 -4.93D-09 5.06D-07 1.73D-09 428.0 + d= 0,ls=0.0,diis 3 -152.8601132254 -4.25D-11 1.58D-07 1.78D-09 430.2 + + + Total DFT energy = -152.860113225437 + One electron energy = -282.661166157825 + Coulomb energy = 111.778207437789 + Exchange-Corr. energy = -18.599830484623 + Nuclear repulsion energy = 36.622675979222 + + Numeric. integr. density = 19.999999998589 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00307160 y = 0.05514424 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.217067469636 -0.232877112283 0.000000000000 + -0.232877112283 8.269405438787 0.000000000000 + 0.000000000000 0.000000000000 282.089280260353 + Line search: + step= 1.00 grad=-2.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06664337 1.52000712 0.00000000 + 2 H 1.0000 0.81201398 1.89603088 0.00000000 + 3 H 1.0000 0.06059434 0.56404691 0.00000000 + 4 O 8.0000 0.05999950 -1.39208073 0.00000000 + 5 H 1.0000 -0.41263009 -1.72369415 -0.76374022 + 6 H 1.0000 -0.41263009 -1.72369415 0.76374022 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226759792 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0109658353 0.0682203594 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113225437 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125938 2.872397 0.000000 0.000003 -0.000012 0.000000 + 2 H 1.534484 3.582979 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114507 1.065894 0.000000 -0.000001 0.000014 0.000000 + 4 O 0.113383 -2.630651 0.000000 -0.000000 -0.000014 0.000000 + 5 H -0.779758 -3.257310 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779758 -3.257310 1.443260 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.95 | + ---------------------------------------- + | WALL | 0.01 | 5.95 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -152.86011323 -2.4D-09 0.00001 0.00000 0.00006 0.00013 439.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95613 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.40110 -0.00000 + 7 Bend 2 1 3 105.58716 0.00000 + 8 Bend 3 4 5 110.27419 -0.00000 + 9 Bend 3 4 6 110.27419 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.25478 -0.00000 + 12 Torsion 1 3 4 6 -58.25478 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 439.4 + Time prior to 1st pass: 439.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132232 -1.89D+02 1.35D-06 3.98D-08 441.6 + d= 0,ls=0.0,diis 2 -152.8601132276 -4.41D-09 4.80D-07 1.55D-09 443.7 + d= 0,ls=0.0,diis 3 -152.8601132276 -3.74D-11 1.50D-07 1.60D-09 445.8 + + + Total DFT energy = -152.860113227630 + One electron energy = -282.661100125297 + Coulomb energy = 111.778179197605 + Exchange-Corr. energy = -18.599830275428 + Nuclear repulsion energy = 36.622637975489 + + Numeric. integr. density = 19.999999998616 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00309032 y = 0.05520799 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.218327217463 -0.236125973742 0.000000000000 + -0.236125973742 8.269164166975 0.000000000000 + 0.000000000000 0.000000000000 282.090301817692 + Line search: + step= 1.00 grad=-2.0D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06663462 1.52004819 0.00000000 + 2 H 1.0000 0.81205296 1.89600159 0.00000000 + 3 H 1.0000 0.06053011 0.56407758 0.00000000 + 4 O 8.0000 0.05996694 -1.39204071 0.00000000 + 5 H 1.0000 -0.41260556 -1.72373539 -0.76374008 + 6 H 1.0000 -0.41260556 -1.72373539 0.76374008 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226379755 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0112806722 0.0692930084 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113227630 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125921 2.872475 0.000000 0.000003 -0.000011 0.000000 + 2 H 1.534558 3.582923 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114385 1.065952 0.000000 -0.000001 0.000013 0.000000 + 4 O 0.113321 -2.630575 0.000000 0.000000 -0.000013 0.000000 + 5 H -0.779711 -3.257388 -1.443259 -0.000000 0.000006 -0.000003 + 6 H -0.779711 -3.257388 1.443259 -0.000000 0.000006 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.95 | + ---------------------------------------- + | WALL | 0.01 | 5.95 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -152.86011323 -2.2D-09 0.00001 0.00000 0.00006 0.00012 455.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95612 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.40641 -0.00000 + 7 Bend 2 1 3 105.58695 0.00000 + 8 Bend 3 4 5 110.27888 -0.00000 + 9 Bend 3 4 6 110.27888 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.25758 -0.00000 + 12 Torsion 1 3 4 6 -58.25758 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 455.0 + Time prior to 1st pass: 455.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132257 -1.89D+02 1.28D-06 3.56D-08 457.2 + d= 0,ls=0.0,diis 2 -152.8601132296 -3.90D-09 4.56D-07 1.39D-09 459.4 + d= 0,ls=0.0,diis 3 -152.8601132296 -3.55D-11 1.43D-07 1.44D-09 461.5 + + + Total DFT energy = -152.860113229602 + One electron energy = -282.661037616147 + Coulomb energy = 111.778152530965 + Exchange-Corr. energy = -18.599830075761 + Nuclear repulsion energy = 36.622601931341 + + Numeric. integr. density = 19.999999998614 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00310828 y = 0.05526828 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.219521102976 -0.239238660061 0.000000000000 + -0.239238660061 8.268932385602 0.000000000000 + 0.000000000000 0.000000000000 282.091266608893 + Line search: + step= 1.00 grad=-1.8D-09 hess=-2.1D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06662628 1.52008698 0.00000000 + 2 H 1.0000 0.81208958 1.89597453 0.00000000 + 3 H 1.0000 0.06047011 0.56410664 0.00000000 + 4 O 8.0000 0.05993576 -1.39200281 0.00000000 + 5 H 1.0000 -0.41258244 -1.72377473 -0.76373996 + 6 H 1.0000 -0.41258244 -1.72377473 0.76373996 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6226019313 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0115829203 0.0703073494 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113229602 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125905 2.872548 0.000000 0.000003 -0.000011 0.000000 + 2 H 1.534627 3.582872 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114272 1.066007 0.000000 -0.000001 0.000012 0.000000 + 4 O 0.113262 -2.630504 0.000000 0.000000 -0.000012 0.000000 + 5 H -0.779668 -3.257462 -1.443259 -0.000000 0.000005 -0.000003 + 6 H -0.779668 -3.257462 1.443259 -0.000000 0.000005 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -152.86011323 -2.0D-09 0.00001 0.00000 0.00005 0.00011 470.7 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95611 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.41136 -0.00000 + 7 Bend 2 1 3 105.58675 0.00000 + 8 Bend 3 4 5 110.28337 -0.00000 + 9 Bend 3 4 6 110.28337 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.26026 -0.00000 + 12 Torsion 1 3 4 6 -58.26026 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 470.8 + Time prior to 1st pass: 470.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132278 -1.89D+02 1.20D-06 3.18D-08 473.0 + d= 0,ls=0.0,diis 2 -152.8601132313 -3.50D-09 4.33D-07 1.25D-09 475.2 + d= 0,ls=0.0,diis 3 -152.8601132313 -3.10D-11 1.36D-07 1.30D-09 477.3 + + + Total DFT energy = -152.860113231296 + One electron energy = -282.660978422867 + Coulomb energy = 111.778127339275 + Exchange-Corr. energy = -18.599829885279 + Nuclear repulsion energy = 36.622567737576 + + Numeric. integr. density = 19.999999998644 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00312552 y = 0.05532532 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.220652889677 -0.242219787511 0.000000000000 + -0.242219787511 8.268709846989 0.000000000000 + 0.000000000000 0.000000000000 282.092178194053 + Line search: + step= 1.00 grad=-1.6D-09 hess=-1.0D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06661835 1.52012363 0.00000000 + 2 H 1.0000 0.81212399 1.89594951 0.00000000 + 3 H 1.0000 0.06041401 0.56413419 0.00000000 + 4 O 8.0000 0.05990590 -1.39196693 0.00000000 + 5 H 1.0000 -0.41256064 -1.72381227 -0.76373985 + 6 H 1.0000 -0.41256064 -1.72381227 0.76373985 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225677376 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0118729372 0.0712669231 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113231296 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125890 2.872617 0.000000 0.000003 -0.000010 0.000000 + 2 H 1.534692 3.582825 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114166 1.066059 0.000000 -0.000001 0.000012 0.000000 + 4 O 0.113206 -2.630436 0.000000 0.000000 -0.000012 0.000000 + 5 H -0.779627 -3.257533 -1.443259 -0.000000 0.000005 -0.000003 + 6 H -0.779627 -3.257533 1.443259 -0.000000 0.000005 0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -152.86011323 -1.7D-09 0.00001 0.00000 0.00005 0.00011 486.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95610 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.41597 -0.00000 + 7 Bend 2 1 3 105.58657 0.00000 + 8 Bend 3 4 5 110.28765 -0.00000 + 9 Bend 3 4 6 110.28765 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.26282 -0.00000 + 12 Torsion 1 3 4 6 -58.26282 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 486.6 + Time prior to 1st pass: 486.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132298 -1.89D+02 1.14D-06 2.85D-08 488.8 + d= 0,ls=0.0,diis 2 -152.8601132329 -3.15D-09 4.11D-07 1.12D-09 491.0 + d= 0,ls=0.0,diis 3 -152.8601132330 -3.26D-11 1.29D-07 1.17D-09 493.1 + + + Total DFT energy = -152.860113232978 + One electron energy = -282.660922351318 + Coulomb energy = 111.778103530203 + Exchange-Corr. energy = -18.599829703523 + Nuclear repulsion energy = 36.622535291660 + + Numeric. integr. density = 19.999999998618 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00314205 y = 0.05537929 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.221726104202 -0.245073954870 0.000000000000 + -0.245073954870 8.268496293328 0.000000000000 + 0.000000000000 0.000000000000 282.093039881554 + Line search: + step= 1.00 grad=-1.4D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06661080 1.52015828 0.00000000 + 2 H 1.0000 0.81215635 1.89592636 0.00000000 + 3 H 1.0000 0.06036152 0.56416031 0.00000000 + 4 O 8.0000 0.05987733 -1.39193293 0.00000000 + 5 H 1.0000 -0.41254006 -1.72384808 -0.76373976 + 6 H 1.0000 -0.41254006 -1.72384808 0.76373976 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225352917 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0121510888 0.0721750218 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113232978 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125876 2.872683 0.000000 0.000002 -0.000010 0.000000 + 2 H 1.534753 3.582781 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.114067 1.066108 0.000000 -0.000001 0.000011 0.000000 + 4 O 0.113152 -2.630372 0.000000 0.000000 -0.000011 0.000000 + 5 H -0.779588 -3.257601 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779588 -3.257601 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.95 | + ---------------------------------------- + | WALL | 0.01 | 5.95 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -152.86011323 -1.7D-09 0.00001 0.00000 0.00005 0.00010 502.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95609 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42027 -0.00000 + 7 Bend 2 1 3 105.58640 0.00000 + 8 Bend 3 4 5 110.29174 -0.00000 + 9 Bend 3 4 6 110.29174 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.26526 -0.00000 + 12 Torsion 1 3 4 6 -58.26526 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 502.3 + Time prior to 1st pass: 502.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132316 -1.89D+02 1.07D-06 2.55D-08 504.5 + d= 0,ls=0.0,diis 2 -152.8601132344 -2.81D-09 3.90D-07 1.01D-09 506.7 + d= 0,ls=0.0,diis 3 -152.8601132344 -2.60D-11 1.23D-07 1.05D-09 508.9 + + + Total DFT energy = -152.860113234449 + One electron energy = -282.660869218977 + Coulomb energy = 111.778081018246 + Exchange-Corr. energy = -18.599829530172 + Nuclear repulsion energy = 36.622504496454 + + Numeric. integr. density = 19.999999998634 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00315790 y = 0.05543039 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.222744061176 -0.247805703261 0.000000000000 + -0.247805703261 8.268291461341 0.000000000000 + 0.000000000000 0.000000000000 282.093854757531 + Line search: + step= 1.00 grad=-1.3D-09 hess=-1.7D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06660362 1.52019105 0.00000000 + 2 H 1.0000 0.81218680 1.89590492 0.00000000 + 3 H 1.0000 0.06031237 0.56418508 0.00000000 + 4 O 8.0000 0.05984998 -1.39190070 0.00000000 + 5 H 1.0000 -0.41252063 -1.72388224 -0.76373968 + 6 H 1.0000 -0.41252063 -1.72388224 0.76373968 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6225044965 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0124177453 0.0730347096 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113234449 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125863 2.872745 0.000000 0.000002 -0.000009 0.000000 + 2 H 1.534811 3.582741 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.113974 1.066155 0.000000 -0.000001 0.000010 0.000000 + 4 O 0.113100 -2.630311 0.000000 0.000000 -0.000011 0.000000 + 5 H -0.779551 -3.257665 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779551 -3.257665 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.96 | + ---------------------------------------- + | WALL | 0.01 | 5.96 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -152.86011323 -1.5D-09 0.00001 0.00000 0.00005 0.00009 518.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95609 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42429 -0.00000 + 7 Bend 2 1 3 105.58625 0.00000 + 8 Bend 3 4 5 110.29564 -0.00000 + 9 Bend 3 4 6 110.29564 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.26760 -0.00000 + 12 Torsion 1 3 4 6 -58.26760 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 518.0 + Time prior to 1st pass: 518.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132332 -1.89D+02 1.01D-06 2.29D-08 520.3 + d= 0,ls=0.0,diis 2 -152.8601132357 -2.53D-09 3.70D-07 9.10D-10 522.4 + d= 0,ls=0.0,diis 3 -152.8601132357 -2.34D-11 1.16D-07 9.50D-10 524.5 + + + Total DFT energy = -152.860113235738 + One electron energy = -282.660818858987 + Coulomb energy = 111.778059724998 + Exchange-Corr. energy = -18.599829364830 + Nuclear repulsion energy = 36.622475263082 + + Numeric. integr. density = 19.999999998635 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00317309 y = 0.05547878 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.223709818344 -0.250419520015 0.000000000000 + -0.250419520015 8.268095081741 0.000000000000 + 0.000000000000 0.000000000000 282.094625642677 + Line search: + step= 1.00 grad=-1.2D-09 hess=-1.2D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06659678 1.52022205 0.00000000 + 2 H 1.0000 0.81221547 1.89588503 0.00000000 + 3 H 1.0000 0.06026632 0.56420858 0.00000000 + 4 O 8.0000 0.05982383 -1.39187016 0.00000000 + 5 H 1.0000 -0.41250228 -1.72391482 -0.76373961 + 6 H 1.0000 -0.41250228 -1.72391482 0.76373961 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224752631 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0126732792 0.0738488397 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113235738 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125850 2.872803 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534865 3.582703 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113887 1.066200 0.000000 -0.000001 0.000010 0.000000 + 4 O 0.113051 -2.630253 0.000000 0.000000 -0.000010 0.000000 + 5 H -0.779516 -3.257727 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779516 -3.257727 1.443259 -0.000000 0.000005 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.96 | + ---------------------------------------- + | WALL | 0.01 | 5.96 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -152.86011324 -1.3D-09 0.00001 0.00000 0.00004 0.00009 533.7 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95608 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.42805 -0.00000 + 7 Bend 2 1 3 105.58610 0.00000 + 8 Bend 3 4 5 110.29936 -0.00000 + 9 Bend 3 4 6 110.29936 -0.00000 + 10 Bend 5 4 6 105.82395 0.00000 + 11 Torsion 1 3 4 5 58.26983 -0.00000 + 12 Torsion 1 3 4 6 -58.26983 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 533.8 + Time prior to 1st pass: 533.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132347 -1.89D+02 9.56D-07 2.06D-08 536.0 + d= 0,ls=0.0,diis 2 -152.8601132370 -2.26D-09 3.52D-07 8.20D-10 538.1 + d= 0,ls=0.0,diis 3 -152.8601132370 -1.92D-11 1.11D-07 8.57D-10 540.3 + + + Total DFT energy = -152.860113236973 + One electron energy = -282.660771109855 + Coulomb energy = 111.778039575022 + Exchange-Corr. energy = -18.599829207105 + Nuclear repulsion energy = 36.622447504965 + + Numeric. integr. density = 19.999999998627 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00318764 y = 0.05552462 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.224626313219 -0.252919819048 0.000000000000 + -0.252919819048 8.267906883925 0.000000000000 + 0.000000000000 0.000000000000 282.095355231164 + Line search: + step= 1.00 grad=-1.1D-09 hess=-1.7D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06659027 1.52025139 0.00000000 + 2 H 1.0000 0.81224248 1.89586658 0.00000000 + 3 H 1.0000 0.06022313 0.56423088 0.00000000 + 4 O 8.0000 0.05979881 -1.39184120 0.00000000 + 5 H 1.0000 -0.41248494 -1.72394589 -0.76373955 + 6 H 1.0000 -0.41248494 -1.72394589 0.76373955 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224475050 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0129180632 0.0746200746 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113236973 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125837 2.872859 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534916 3.582668 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113805 1.066242 0.000000 -0.000001 0.000009 0.000000 + 4 O 0.113003 -2.630198 0.000000 0.000000 -0.000010 0.000000 + 5 H -0.779484 -3.257785 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779484 -3.257785 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -152.86011324 -1.2D-09 0.00001 0.00000 0.00004 0.00008 549.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95607 0.00000 + 4 Stretch 4 5 0.95742 0.00000 + 5 Stretch 4 6 0.95742 0.00000 + 6 Bend 1 3 4 172.43156 -0.00000 + 7 Bend 2 1 3 105.58597 0.00000 + 8 Bend 3 4 5 110.30292 -0.00000 + 9 Bend 3 4 6 110.30292 -0.00000 + 10 Bend 5 4 6 105.82395 0.00000 + 11 Torsion 1 3 4 5 58.27196 -0.00000 + 12 Torsion 1 3 4 6 -58.27196 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 549.5 + Time prior to 1st pass: 549.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132360 -1.89D+02 9.04D-07 1.85D-08 551.7 + d= 0,ls=0.0,diis 2 -152.8601132380 -2.05D-09 3.34D-07 7.39D-10 553.9 + d= 0,ls=0.0,diis 3 -152.8601132381 -1.52D-11 1.05D-07 7.73D-10 556.1 + + + Total DFT energy = -152.860113238051 + One electron energy = -282.660725824001 + Coulomb energy = 111.778020500317 + Exchange-Corr. energy = -18.599829056764 + Nuclear repulsion energy = 36.622421142398 + + Numeric. integr. density = 19.999999998633 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00320157 y = 0.05556806 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.225496265018 -0.255310925671 0.000000000000 + -0.255310925671 8.267726595835 0.000000000000 + 0.000000000000 0.000000000000 282.096045995781 + Line search: + step= 1.00 grad=-9.6D-10 hess=-1.2D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06658407 1.52027917 0.00000000 + 2 H 1.0000 0.81226795 1.89584945 0.00000000 + 3 H 1.0000 0.06018260 0.56425204 0.00000000 + 4 O 8.0000 0.05977489 -1.39181373 0.00000000 + 5 H 1.0000 -0.41246855 -1.72397553 -0.76373950 + 6 H 1.0000 -0.41246855 -1.72397553 0.76373950 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6224211424 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0131524686 0.0753508969 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113238051 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125826 2.872911 0.000000 0.000002 -0.000008 0.000000 + 2 H 1.534964 3.582636 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113729 1.066282 0.000000 -0.000001 0.000009 0.000000 + 4 O 0.112958 -2.630147 0.000000 0.000000 -0.000009 0.000000 + 5 H -0.779453 -3.257841 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779453 -3.257841 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -152.86011324 -1.1D-09 0.00001 0.00000 0.00004 0.00008 565.2 ok ok ok @@ -52457,31 +19747,31 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96422 -0.00000 - 3 Stretch 3 4 1.96416 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96439 -0.00001 + 3 Stretch 3 4 1.95607 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52332 0.00000 - 7 Bend 2 1 3 105.56267 -0.00000 - 8 Bend 3 4 5 110.34522 -0.00000 - 9 Bend 3 4 6 110.34522 -0.00000 - 10 Bend 5 4 6 105.81607 -0.00000 - 11 Torsion 1 3 4 5 58.29249 -0.00000 - 12 Torsion 1 3 4 6 -58.29249 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - + 6 Bend 1 3 4 172.43485 -0.00000 + 7 Bend 2 1 3 105.58584 0.00000 + 8 Bend 3 4 5 110.30631 -0.00000 + 9 Bend 3 4 6 110.30631 -0.00000 + 10 Bend 5 4 6 105.82396 0.00000 + 11 Torsion 1 3 4 5 58.27399 -0.00000 + 12 Torsion 1 3 4 6 -58.27399 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52513,570 +19803,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53108,12 +19834,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -53132,14 +19858,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53148,11 +19874,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53167,7 +19893,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53183,1100 +19909,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 565.3 + Time prior to 1st pass: 565.3 + Local filesystem for scratch_dir - Time after variat. SCF: 71.0 - Time prior to 1st pass: 71.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134568 -1.89D+02 6.78D-07 1.16D-08 71.3 - d= 0,ls=0.0,diis 2 -152.8601134581 -1.24D-09 2.58D-07 6.04D-10 71.6 - d= 0,ls=0.0,diis 3 -152.8601134581 -7.11D-12 1.00D-07 6.59D-10 72.0 + d= 0,ls=0.0,diis 1 -152.8601132372 -1.89D+02 8.55D-07 1.66D-08 567.5 + d= 0,ls=0.0,diis 2 -152.8601132390 -1.84D-09 3.17D-07 6.66D-10 569.7 + d= 0,ls=0.0,diis 3 -152.8601132391 -1.48D-11 1.00D-07 6.98D-10 571.8 - Total DFT energy = -152.860113458100 - One electron energy = -282.558796353693 - Coulomb energy = 111.726715352928 - Exchange-Corr. energy = -18.599611702474 - Nuclear repulsion energy = 36.571579245138 + Total DFT energy = -152.860113239060 + One electron energy = -282.660682864081 + Coulomb energy = 111.778002437206 + Exchange-Corr. energy = -18.599828913369 + Nuclear repulsion energy = 36.622396101183 - Numeric. integr. density = 19.999999999642 - - Total iterative time = 1.0s + Numeric. integr. density = 19.999999998642 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00322176 y = 0.05637086 z = 0.00000000 + x = -0.00321491 y = 0.05560923 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742313973053 -0.382017965654 0.000000000000 - -0.382017965654 8.266931981238 0.000000000000 - 0.000000000000 0.000000000000 283.613050890285 + 282.226322194156 -0.257597063634 0.000000000000 + -0.257597063634 8.267553946856 0.000000000000 + 0.000000000000 0.000000000000 282.096700208522 Line search: - step= 1.00 grad=-5.1D-10 hess=-5.8D-11 energy= -152.860113 mode=accept + step= 1.00 grad=-8.7D-10 hess=-1.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 20 + Step 33 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + 1 O 8.0000 -0.06657817 1.52030548 0.00000000 + 2 H 1.0000 0.81229196 1.89583351 0.00000000 + 3 H 1.0000 0.06014454 0.56427213 0.00000000 + 4 O 8.0000 0.05975203 -1.39178767 0.00000000 + 5 H 1.0000 -0.41245304 -1.72400379 -0.76373946 + 6 H 1.0000 -0.41245304 -1.72400379 0.76373946 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715792451 + Effective nuclear repulsion energy (a.u.) 36.6223961012 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 - + -0.0133768628 0.0760436251 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54339,14 +20094,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113458100 + Total DFT energy = -152.860113239060 **** WARNING Zero Coefficient **** on atom " O" @@ -54355,52 +20110,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54430,129 +20145,13 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -54571,14 +20170,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54587,11 +20186,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54606,7 +20205,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54615,12 +20214,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -54632,25 +20231,1558 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 - 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 - 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 - + 1 O -0.125815 2.872961 0.000000 0.000002 -0.000007 0.000000 + 2 H 1.535009 3.582606 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113657 1.066320 0.000000 -0.000001 0.000008 0.000000 + 4 O 0.112915 -2.630097 0.000000 0.000000 -0.000009 0.000000 + 5 H -0.779423 -3.257895 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779423 -3.257895 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.96 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.96 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 +@ 33 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00007 581.0 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95606 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.43793 -0.00000 + 7 Bend 2 1 3 105.58572 0.00000 + 8 Bend 3 4 5 110.30954 -0.00000 + 9 Bend 3 4 6 110.30954 -0.00000 + 10 Bend 5 4 6 105.82397 0.00000 + 11 Torsion 1 3 4 5 58.27593 -0.00000 + 12 Torsion 1 3 4 6 -58.27593 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 581.1 + Time prior to 1st pass: 581.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132383 -1.89D+02 8.09D-07 1.49D-08 583.3 + d= 0,ls=0.0,diis 2 -152.8601132400 -1.66D-09 3.02D-07 6.01D-10 585.5 + d= 0,ls=0.0,diis 3 -152.8601132400 -1.44D-11 9.53D-08 6.30D-10 587.6 + + + Total DFT energy = -152.860113239999 + One electron energy = -282.660642104921 + Coulomb energy = 111.777985328672 + Exchange-Corr. energy = -18.599828776689 + Nuclear repulsion energy = 36.622372312938 + + Numeric. integr. density = 19.999999998644 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00322767 y = 0.05564827 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.227106430609 -0.259782357366 0.000000000000 + -0.259782357366 8.267388667968 0.000000000000 + 0.000000000000 0.000000000000 282.097319949844 + Line search: + step= 1.00 grad=-7.9D-10 hess=-1.5D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06657256 1.52033040 0.00000000 + 2 H 1.0000 0.81231462 1.89581869 0.00000000 + 3 H 1.0000 0.06010878 0.56429120 0.00000000 + 4 O 8.0000 0.05973018 -1.39176294 0.00000000 + 5 H 1.0000 -0.41243837 -1.72403074 -0.76373943 + 6 H 1.0000 -0.41243837 -1.72403074 0.76373943 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223723129 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0135916089 0.0767004258 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113239999 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125804 2.873008 0.000000 0.000002 -0.000007 0.000000 + 2 H 1.535052 3.582578 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113589 1.066356 0.000000 -0.000001 0.000008 0.000000 + 4 O 0.112874 -2.630051 0.000000 0.000000 -0.000008 0.000000 + 5 H -0.779396 -3.257946 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779396 -3.257946 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -152.86011324 -9.4D-10 0.00001 0.00000 0.00003 0.00007 596.8 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95605 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44082 -0.00000 + 7 Bend 2 1 3 105.58561 0.00000 + 8 Bend 3 4 5 110.31263 -0.00000 + 9 Bend 3 4 6 110.31263 -0.00000 + 10 Bend 5 4 6 105.82398 0.00000 + 11 Torsion 1 3 4 5 58.27779 -0.00000 + 12 Torsion 1 3 4 6 -58.27779 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 596.8 + Time prior to 1st pass: 596.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132393 -1.89D+02 7.66D-07 1.34D-08 599.0 + d= 0,ls=0.0,diis 2 -152.8601132408 -1.49D-09 2.87D-07 5.42D-10 601.2 + d= 0,ls=0.0,diis 3 -152.8601132408 -1.37D-11 9.07D-08 5.69D-10 603.3 + + + Total DFT energy = -152.860113240770 + One electron energy = -282.660603418912 + Coulomb energy = 111.777969116000 + Exchange-Corr. energy = -18.599828646348 + Nuclear repulsion energy = 36.622349708490 + + Numeric. integr. density = 19.999999998649 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00323989 y = 0.05568529 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.227851300799 -0.261870828928 0.000000000000 + -0.261870828928 8.267230493393 0.000000000000 + 0.000000000000 0.000000000000 282.097907298617 + Line search: + step= 1.00 grad=-7.1D-10 hess=-5.7D-11 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06656721 1.52035402 0.00000000 + 2 H 1.0000 0.81233601 1.89580488 0.00000000 + 3 H 1.0000 0.06007515 0.56430931 0.00000000 + 4 O 8.0000 0.05970930 -1.39173947 0.00000000 + 5 H 1.0000 -0.41242449 -1.72405643 -0.76373940 + 6 H 1.0000 -0.41242449 -1.72405643 0.76373940 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223497085 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0137970645 0.0773233270 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113240770 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125794 2.873053 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535092 3.582552 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113526 1.066390 0.000000 -0.000001 0.000007 0.000000 + 4 O 0.112834 -2.630006 0.000000 0.000000 -0.000008 0.000000 + 5 H -0.779369 -3.257994 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779369 -3.257994 1.443258 -0.000001 0.000004 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -152.86011324 -7.7D-10 0.00001 0.00000 0.00003 0.00006 612.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95605 0.00000 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.44353 -0.00000 + 7 Bend 2 1 3 105.58551 0.00000 + 8 Bend 3 4 5 110.31557 -0.00000 + 9 Bend 3 4 6 110.31557 -0.00000 + 10 Bend 5 4 6 105.82399 0.00000 + 11 Torsion 1 3 4 5 58.27956 -0.00000 + 12 Torsion 1 3 4 6 -58.27956 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 612.5 + Time prior to 1st pass: 612.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148657 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601132402 -1.89D+02 7.25D-07 1.21D-08 614.8 + d= 0,ls=0.0,diis 2 -152.8601132415 -1.33D-09 2.73D-07 4.89D-10 616.9 + d= 0,ls=0.0,diis 3 -152.8601132415 -1.07D-11 8.63D-08 5.14D-10 619.1 + + + Total DFT energy = -152.860113241546 + One electron energy = -282.660566690546 + Coulomb energy = 111.777953746654 + Exchange-Corr. energy = -18.599828522099 + Nuclear repulsion energy = 36.622328224445 + + Numeric. integr. density = 19.999999998652 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00325157 y = 0.05572042 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 282.228558949740 -0.263866394381 0.000000000000 + -0.263866394381 8.267079160602 0.000000000000 + 0.000000000000 0.000000000000 282.098464152914 + Line search: + step= 1.00 grad=-6.5D-10 hess=-1.3D-10 energy= -152.860113 mode=accept + new step= 1.00 predicted energy= -152.860113 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06656212 1.52037641 0.00000000 + 2 H 1.0000 0.81235622 1.89579201 0.00000000 + 3 H 1.0000 0.06004351 0.56432651 0.00000000 + 4 O 8.0000 0.05968935 -1.39171719 0.00000000 + 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 + 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6223282244 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0139935797 0.0779142264 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + + The DFT is already converged + + Total DFT energy = -152.860113241546 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125784 2.873095 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 + 4 O 0.112797 -2.629964 0.000000 0.000000 -0.000008 0.000000 + 5 H -0.779344 -3.258041 -1.443258 -0.000001 0.000003 -0.000002 + 6 H -0.779344 -3.258041 1.443258 -0.000001 0.000003 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.96 | + ---------------------------------------- + | WALL | 0.01 | 5.96 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -152.86011324 -7.8D-10 0.00001 0.00000 0.00003 0.00006 628.3 ok ok ok ok @@ -54659,23 +21791,23 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96415 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95604 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52465 0.00000 - 7 Bend 2 1 3 105.56282 -0.00000 - 8 Bend 3 4 5 110.34849 -0.00000 - 9 Bend 3 4 6 110.34849 -0.00000 - 10 Bend 5 4 6 105.81646 -0.00000 - 11 Torsion 1 3 4 5 58.29469 -0.00000 - 12 Torsion 1 3 4 6 -58.29469 0.00000 + 6 Bend 1 3 4 172.44608 -0.00000 + 7 Bend 2 1 3 105.58541 0.00000 + 8 Bend 3 4 5 110.31838 -0.00000 + 9 Bend 3 4 6 110.31838 -0.00000 + 10 Bend 5 4 6 105.82400 0.00000 + 11 Torsion 1 3 4 5 58.28124 -0.00000 + 12 Torsion 1 3 4 6 -58.28124 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - + ---------------------- Optimization converged @@ -54684,7 +21816,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 +@ 36 -152.86011324 -7.8D-10 0.00001 0.00000 0.00003 0.00006 628.3 ok ok ok ok @@ -54693,102 +21825,102 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96422 0.00000 - 3 Stretch 3 4 1.96415 0.00000 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95604 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.52465 0.00000 - 7 Bend 2 1 3 105.56282 -0.00000 - 8 Bend 3 4 5 110.34849 -0.00000 - 9 Bend 3 4 6 110.34849 -0.00000 - 10 Bend 5 4 6 105.81646 -0.00000 - 11 Torsion 1 3 4 5 58.29469 -0.00000 - 12 Torsion 1 3 4 6 -58.29469 0.00000 + 6 Bend 1 3 4 172.44608 -0.00000 + 7 Bend 2 1 3 105.58541 0.00000 + 8 Bend 3 4 5 110.31838 -0.00000 + 9 Bend 3 4 6 110.31838 -0.00000 + 10 Bend 5 4 6 105.82400 0.00000 + 11 Torsion 1 3 4 5 58.28124 -0.00000 + 12 Torsion 1 3 4 6 -58.28124 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - - + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + 1 O 8.0000 -0.06656212 1.52037641 0.00000000 + 2 H 1.0000 0.81235622 1.89579201 0.00000000 + 3 H 1.0000 0.06004351 0.56432651 0.00000000 + 4 O 8.0000 0.05968935 -1.39171719 0.00000000 + 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 + 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715792451 + Effective nuclear repulsion energy (a.u.) 36.6223282244 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 - + -0.0139935797 0.0779142264 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00005 - 2 Stretch 1 3 0.96422 -0.00038 - 3 Stretch 3 4 1.96415 0.01567 - 4 Stretch 4 5 0.95741 -0.00000 - 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52465 0.55808 - 7 Bend 2 1 3 105.56282 -0.07652 - 8 Bend 3 4 5 110.34849 0.30787 - 9 Bend 3 4 6 110.34849 0.30787 - 10 Bend 5 4 6 105.81646 -0.03452 - 11 Torsion 1 3 4 5 58.29469 0.16169 - 12 Torsion 1 3 4 6 -58.29469 -0.16169 + 1 Stretch 1 2 0.95574 0.00003 + 2 Stretch 1 3 0.96440 -0.00020 + 3 Stretch 3 4 1.95604 0.00756 + 4 Stretch 4 5 0.95741 0.00001 + 5 Stretch 4 6 0.95741 0.00001 + 6 Bend 1 3 4 172.44608 0.47951 + 7 Bend 2 1 3 105.58541 -0.05393 + 8 Bend 3 4 5 110.31838 0.27776 + 9 Bend 3 4 6 110.31838 0.27776 + 10 Bend 5 4 6 105.82400 -0.02698 + 11 Torsion 1 3 4 5 58.28124 0.14824 + 12 Torsion 1 3 4 6 -58.28124 -0.14824 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80612 | 0.95576 - 3 H | 1 O | 1.82211 | 0.96422 - 5 H | 4 O | 1.80924 | 0.95741 - 6 H | 4 O | 1.80924 | 0.95741 + 2 H | 1 O | 1.80608 | 0.95574 + 3 H | 1 O | 1.82244 | 0.96440 + 5 H | 4 O | 1.80925 | 0.95741 + 6 H | 4 O | 1.80925 | 0.95741 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -54800,7 +21932,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.56 + 2 H | 1 O | 3 H | 105.59 5 H | 4 O | 6 H | 105.82 ------------------------------------------------------------------------------ number of included internuclear angles: 2 @@ -54809,18 +21941,18 @@ task dft optimize - Task times cpu: 62.7s wall: 67.5s - - + Task times cpu: 620.7s wall: 620.7s + + NWChem Input Module ------------------- - - - - + + + + Input BSSE Module - Counter Poise Approach -------------------------------------------- - + supermolecule geometry name = w2 number of monomers = 2 @@ -54830,14 +21962,14 @@ task dft optimize atoms for each monomer monomer first : 1 2 3 - monomer second : 4 5 6 - - + monomer second : 4 5 6 + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.0000000000000000 + + + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -54861,638 +21993,74 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - 4 O 8.0000 0.05903176 -1.39535793 0.00000000 - 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + 1 O 8.0000 -0.06656212 1.52037641 0.00000000 + 2 H 1.0000 0.81235622 1.89579201 0.00000000 + 3 H 1.0000 0.06004351 0.56432651 0.00000000 + 4 O 8.0000 0.05968935 -1.39171719 0.00000000 + 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 + 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5715792451 + Effective nuclear repulsion energy (a.u.) 36.6223282244 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921621 0.0888574640 0.0000000000 - + -0.0139935797 0.0779142264 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55555,12 +22123,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55579,14 +22147,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55595,11 +22163,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55614,7 +22182,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55630,111 +22198,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 628.3 + Time prior to 1st pass: 628.3 + Local filesystem for scratch_dir - Time after variat. SCF: 73.8 - Time prior to 1st pass: 73.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134581 -1.89D+02 2.84D-08 4.07D-12 74.2 - d= 0,ls=0.0,diis 2 -152.8601134582 -4.51D-11 8.38D-09 5.07D-12 74.6 + d= 0,ls=0.0,diis 1 -152.8601132416 -1.89D+02 3.91D-08 7.52D-12 630.6 + d= 0,ls=0.0,diis 2 -152.8601132416 -2.08D-11 1.04D-08 1.07D-11 632.7 - Total DFT energy = -152.860113458154 - One electron energy = -282.558730527449 - Coulomb energy = 111.726640384340 - Exchange-Corr. energy = -18.599602560183 - Nuclear repulsion energy = 36.571579245138 + Total DFT energy = -152.860113241589 + One electron energy = -282.660548466737 + Coulomb energy = 111.777933194289 + Exchange-Corr. energy = -18.599826193586 + Nuclear repulsion energy = 36.622328224445 - Numeric. integr. density = 19.999999999642 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998652 + Total iterative time = 4.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00322176 y = 0.05637086 z = 0.00000000 + x = -0.00325157 y = 0.05572042 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.742313973053 -0.382017965654 0.000000000000 - -0.382017965654 8.266931981238 0.000000000000 - 0.000000000000 0.000000000000 283.613050890285 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - + 282.228558949740 -0.263866394381 0.000000000000 + -0.263866394381 8.267079160602 0.000000000000 + 0.000000000000 0.000000000000 282.098464152914 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55783,529 +22310,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -56324,14 +22329,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56340,11 +22345,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56359,7 +22364,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56368,12 +22373,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -56385,39 +22390,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000000 0.000002 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000002 -0.000000 0.000000 - 3 H 0.112248 1.074869 0.000000 -0.000003 -0.000002 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 - 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 - + 1 O -0.125784 2.873095 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 + 4 O 0.112797 -2.629964 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779344 -3.258041 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779344 -3.258041 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.97 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.97 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586661 1.52484443 0.00000000 - 2 H 1.0000 0.81373157 1.89870916 0.00000000 - 3 H 1.0000 0.05939915 0.56879601 0.00000000 - + 1 O 8.0000 -0.06656212 1.52037641 0.00000000 + 2 H 1.0000 0.81235622 1.89579201 0.00000000 + 3 H 1.0000 0.06004351 0.56432651 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -56426,26 +22431,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05903176 -1.39535793 0.00000000 - 2 H 1.0000 -0.41279579 -1.72818790 -0.76369486 - 3 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + 1 O 8.0000 0.05968935 -1.39171719 0.00000000 + 2 H 1.0000 -0.41241135 -1.72408093 -0.76373937 + 3 H 1.0000 -0.41241135 -1.72408093 0.76373937 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -56454,576 +22459,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57085,7 +22526,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57104,14 +22545,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57124,7 +22565,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57139,7 +22580,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57150,1529 +22591,71 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ - Total energy = -75.942653 - 1-e energy = -121.699588 - 2-e energy = 36.590923 - HOMO = -0.480727 - LUMO = 0.008470 + Total energy = -75.942477 + 1-e energy = -121.698287 + 2-e energy = 36.590601 + HOMO = -0.480702 + LUMO = 0.008464 + + Time after variat. SCF: 642.1 + Time prior to 1st pass: 642.1 + Local filesystem for scratch_dir - WARNING: movecs_in_org=atomic not equal to movecs_in=./first.bsse.movecs - Time after variat. SCF: 76.3 - Time prior to 1st pass: 76.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148657 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3897822097 -8.56D+01 7.43D-03 3.89D-01 76.4 - d= 0,ls=0.0,diis 2 -76.3914519416 -1.67D-03 3.21D-03 4.20D-01 76.5 - d= 0,ls=0.0,diis 3 -76.4257419601 -3.43D-02 4.26D-04 8.84D-03 76.6 - d= 0,ls=0.0,diis 4 -76.4264637758 -7.22D-04 1.17D-04 1.40D-04 76.7 - d= 0,ls=0.0,diis 5 -76.4264753775 -1.16D-05 4.08D-05 9.25D-07 76.8 - d= 0,ls=0.0,diis 6 -76.4264755739 -1.96D-07 6.55D-06 2.88D-08 76.9 - d= 0,ls=0.0,diis 7 -76.4264755798 -5.92D-09 1.19D-06 5.15D-10 77.0 - d= 0,ls=0.0,diis 8 -76.4264755800 -1.38D-10 9.16D-08 1.24D-11 77.1 - - - Total DFT energy = -76.426475579964 - One electron energy = -123.034740999520 - Coulomb energy = 46.734792601035 - Exchange-Corr. energy = -9.292539251456 - Nuclear repulsion energy = 9.166012069976 - - Numeric. integr. density = 10.000000013633 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01821127 y = 2.81997557 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.724387674968 -0.870335766049 0.000000000000 - -0.870335766049 2.637645784030 0.000000000000 - 0.000000000000 0.000000000000 6.362033458998 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000390 0.007973 -0.000000 - 2 H 1.537730 3.588040 0.000000 -0.001016 0.000024 -0.000000 - 3 H 0.112248 1.074869 0.000000 0.000626 -0.007997 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -75.78154103 - - Non-variational initial energy - ------------------------------ - - Total energy = -75.942653 - 1-e energy = -121.699588 - 2-e energy = 36.590923 - HOMO = -0.480731 - LUMO = 0.007081 - - WARNING: movecs_in_org=atomic not equal to movecs_in=./firstg.bsse.movecs - Time after variat. SCF: 77.7 - Time prior to 1st pass: 77.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - Grid integrated density: 9.999999886972 + Grid integrated density: 9.999999778023 Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3898642513 -8.56D+01 6.48D-03 3.92D-01 78.0 - d= 0,ls=0.0,diis 2 -76.3915080564 -1.64D-03 3.30D-03 4.21D-01 78.4 - d= 0,ls=0.0,diis 3 -76.4258334420 -3.43D-02 3.11D-04 9.16D-03 78.8 - d= 0,ls=0.0,diis 4 -76.4265791876 -7.46D-04 6.72D-05 1.40D-04 79.1 - d= 0,ls=0.0,diis 5 -76.4265908409 -1.17D-05 2.72D-05 9.21D-07 79.5 - d= 0,ls=0.0,diis 6 -76.4265910369 -1.96D-07 4.76D-06 3.10D-08 79.9 - d= 0,ls=0.0,diis 7 -76.4265910431 -6.20D-09 7.28D-07 5.83D-10 80.2 - d= 0,ls=0.0,diis 8 -76.4265910432 -1.47D-10 6.32D-08 1.33D-11 80.6 + d= 0,ls=0.0,diis 1 -76.3897791790 -8.56D+01 7.42D-03 3.89D-01 642.6 + Grid integrated density: 9.999999739062 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -76.3914447478 -1.67D-03 3.21D-03 4.20D-01 643.1 + d= 0,ls=0.0,diis 3 -76.4257391111 -3.43D-02 4.26D-04 8.84D-03 643.6 + d= 0,ls=0.0,diis 4 -76.4264610405 -7.22D-04 1.18D-04 1.40D-04 644.1 + d= 0,ls=0.0,diis 5 -76.4264726390 -1.16D-05 4.08D-05 9.25D-07 644.6 + d= 0,ls=0.0,diis 6 -76.4264728353 -1.96D-07 6.55D-06 2.88D-08 645.1 + d= 0,ls=0.0,diis 7 -76.4264728412 -5.92D-09 1.18D-06 5.15D-10 645.6 + d= 0,ls=0.0,diis 8 -76.4264728414 -1.39D-10 9.19D-08 1.27D-11 646.1 - Total DFT energy = -76.426591043223 - One electron energy = -123.036552357590 - Coulomb energy = 46.736848673455 - Exchange-Corr. energy = -9.292899429064 - Nuclear repulsion energy = 9.166012069976 + Total DFT energy = -76.426472841385 + One electron energy = -123.033373248554 + Coulomb energy = 46.734149415206 + Exchange-Corr. energy = -9.292458386941 + Nuclear repulsion energy = 9.165209378904 - Numeric. integr. density = 10.000000014601 + Numeric. integr. density = 10.000000012064 - Total iterative time = 2.9s + Total iterative time = 4.0s center of mass -------------- - x = -0.01821127 y = 2.81997557 z = 0.00000000 + x = -0.01945579 y = 2.81169609 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724387674968 -0.870335766049 0.000000000000 - -0.870335766049 2.637645784030 0.000000000000 - 0.000000000000 0.000000000000 6.362033458998 + 3.728942926784 -0.869479452727 0.000000000000 + -0.869479452727 2.634290429979 0.000000000000 + 0.000000000000 0.000000000000 6.363233356763 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58721,576 +22704,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 6 + No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -59299,19 +22718,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 + AO basis - number of functions: 92 + number of shells: 32 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59319,14 +22738,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 Grid pruning is: on - Number of quadrature shells: 600 + Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59341,7 +22758,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59350,12 +22767,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -59366,589 +22783,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124470 2.881538 0.000000 0.000413 0.007957 -0.000000 - 2 H 1.537730 3.588040 0.000000 -0.001031 0.000031 0.000000 - 3 H 0.112248 1.074869 0.000000 0.000622 -0.007926 -0.000000 - 4 bqO 0.111554 -2.636844 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.780071 -3.265802 -1.443174 0.000000 -0.000004 0.000001 - 6 bqH -0.780071 -3.265802 1.443174 0.000000 -0.000004 -0.000001 - + 1 O -0.125784 2.873095 0.000000 0.000415 0.008136 -0.000000 + 2 H 1.535131 3.582527 0.000000 -0.001039 0.000054 0.000000 + 3 H 0.113466 1.066422 0.000000 0.000625 -0.008190 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.92 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.01 | 0.92 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60010,7 +22860,346 @@ task dft optimize Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78154103 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.942477 + 1-e energy = -121.698287 + 2-e energy = 36.590601 + HOMO = -0.480706 + LUMO = 0.007074 + + Time after variat. SCF: 647.9 + Time prior to 1st pass: 647.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148657 + + Grid integrated density: 9.999999788061 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3898620952 -8.56D+01 6.52D-03 3.92D-01 650.9 + d= 0,ls=0.0,diis 2 -76.3915011009 -1.64D-03 3.34D-03 4.21D-01 653.8 + d= 0,ls=0.0,diis 3 -76.4258313440 -3.43D-02 3.12D-04 9.16D-03 657.3 + d= 0,ls=0.0,diis 4 -76.4265773735 -7.46D-04 6.79D-05 1.40D-04 660.8 + d= 0,ls=0.0,diis 5 -76.4265890229 -1.16D-05 2.73D-05 9.20D-07 664.3 + d= 0,ls=0.0,diis 6 -76.4265892188 -1.96D-07 4.77D-06 3.10D-08 667.8 + d= 0,ls=0.0,diis 7 -76.4265892250 -6.20D-09 7.31D-07 5.84D-10 671.3 + d= 0,ls=0.0,diis 8 -76.4265892251 -1.46D-10 6.37D-08 1.36D-11 674.8 + + + Total DFT energy = -76.426589225113 + One electron energy = -123.035201313482 + Coulomb energy = 46.736223621644 + Exchange-Corr. energy = -9.292820912179 + Nuclear repulsion energy = 9.165209378904 + + Numeric. integr. density = 10.000000013477 + + Total iterative time = 26.9s + + + + center of mass + -------------- + x = -0.01945579 y = 2.81169609 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.728942926784 -0.869479452727 0.000000000000 + -0.869479452727 2.634290429979 0.000000000000 + 0.000000000000 0.000000000000 6.363233356763 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125784 2.873095 0.000000 0.000438 0.008119 0.000000 + 2 H 1.535131 3.582527 0.000000 -0.001054 0.000062 -0.000000 + 3 H 0.113466 1.066422 0.000000 0.000620 -0.008119 -0.000000 + 4 bqO 0.112797 -2.629964 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779344 -3.258041 -1.443258 -0.000000 -0.000004 0.000001 + 6 bqH -0.779344 -3.258041 1.443258 -0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -60029,14 +23218,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60049,7 +23238,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60064,7 +23253,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60075,67 +23264,71 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ - Total energy = -75.947386 - 1-e energy = -121.737793 - 2-e energy = 36.600435 - HOMO = -0.481533 + Total energy = -75.947363 + 1-e energy = -121.737636 + 2-e energy = 36.600396 + HOMO = -0.481530 LUMO = 0.008646 + + Time after variat. SCF: 689.4 + Time prior to 1st pass: 689.4 + Local filesystem for scratch_dir - WARNING: movecs_in_org=atomic not equal to movecs_in=./second.bsse.movecs - Time after variat. SCF: 82.5 - Time prior to 1st pass: 82.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148657 + Grid integrated density: 9.999999858084 + Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899501470 -8.56D+01 7.42D-03 3.89D-01 82.7 - d= 0,ls=0.0,diis 2 -76.3917999980 -1.85D-03 3.20D-03 4.18D-01 82.8 - d= 0,ls=0.0,diis 3 -76.4258012018 -3.40D-02 4.27D-04 8.78D-03 82.9 - d= 0,ls=0.0,diis 4 -76.4265180332 -7.17D-04 1.19D-04 1.39D-04 83.0 - d= 0,ls=0.0,diis 5 -76.4265295854 -1.16D-05 4.13D-05 9.40D-07 83.1 - d= 0,ls=0.0,diis 6 -76.4265297840 -1.99D-07 6.56D-06 2.85D-08 83.2 - d= 0,ls=0.0,diis 7 -76.4265297899 -5.90D-09 1.19D-06 4.95D-10 83.3 - d= 0,ls=0.0,diis 8 -76.4265297900 -1.36D-10 9.64D-08 5.92D-12 83.4 + d= 0,ls=0.0,diis 1 -76.3899506139 -8.56D+01 7.42D-03 3.89D-01 689.9 + Grid integrated density: 9.999999827837 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -76.3918003630 -1.85D-03 3.20D-03 4.18D-01 690.4 + d= 0,ls=0.0,diis 3 -76.4258013278 -3.40D-02 4.27D-04 8.78D-03 690.9 + d= 0,ls=0.0,diis 4 -76.4265181735 -7.17D-04 1.19D-04 1.39D-04 691.4 + d= 0,ls=0.0,diis 5 -76.4265297245 -1.16D-05 4.13D-05 9.40D-07 691.9 + d= 0,ls=0.0,diis 6 -76.4265299231 -1.99D-07 6.57D-06 2.85D-08 692.4 + d= 0,ls=0.0,diis 7 -76.4265299290 -5.90D-09 1.19D-06 4.95D-10 693.0 + d= 0,ls=0.0,diis 8 -76.4265299291 -1.36D-10 9.65D-08 5.92D-12 693.5 - Total DFT energy = -76.426529789992 - One electron energy = -123.077624665833 - Coulomb energy = 46.756202722542 - Exchange-Corr. energy = -9.295080227588 - Nuclear repulsion energy = 9.189972380887 + Total DFT energy = -76.426529929095 + One electron energy = -123.077472955030 + Coulomb energy = 46.756138152555 + Exchange-Corr. energy = -9.295071562228 + Nuclear repulsion energy = 9.189876435607 - Numeric. integr. density = 10.000000014548 + Numeric. integr. density = 10.000000012910 - Total iterative time = 0.8s + Total iterative time = 4.1s center of mass -------------- - x = 0.01176774 y = -2.70723385 z = 0.00000000 + x = 0.01295265 y = -2.70025525 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.906226274308 -1.003859874184 0.000000000000 - -1.003859874184 5.621192778380 0.000000000000 - 0.000000000000 0.000000000000 2.131223988682 + 4.904733238205 -1.003034023190 0.000000000000 + -1.003034023190 5.623330419829 0.000000000000 + 0.000000000000 0.000000000000 2.130889700605 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60184,571 +23377,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -60767,14 +23396,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60787,7 +23416,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60802,7 +23431,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60811,12 +23440,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -60827,586 +23456,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.111554 -2.636844 0.000000 0.000186 0.000131 0.000000 - 2 H -0.780071 -3.265802 -1.443174 -0.000093 -0.000066 -0.001221 - 3 H -0.780071 -3.265802 1.443174 -0.000093 -0.000066 0.001221 - + 1 O 0.112797 -2.629964 0.000000 0.000185 0.000130 0.000000 + 2 H -0.779344 -3.258041 -1.443258 -0.000093 -0.000065 -0.001237 + 3 H -0.779344 -3.258041 1.443258 -0.000093 -0.000065 0.001237 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61468,7 +23533,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -61487,14 +23552,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61503,13 +23568,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61524,7 +23589,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61535,67 +23600,67 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ - Total energy = -75.947386 - 1-e energy = -121.737793 - 2-e energy = 36.600435 - HOMO = -0.481539 - LUMO = 0.007580 + Total energy = -75.947363 + 1-e energy = -121.737636 + 2-e energy = 36.600396 + HOMO = -0.481536 + LUMO = 0.007577 + + Time after variat. SCF: 695.2 + Time prior to 1st pass: 695.2 + Local filesystem for scratch_dir - WARNING: movecs_in_org=atomic not equal to movecs_in=./secondg.bsse.movecs - Time after variat. SCF: 84.0 - Time prior to 1st pass: 84.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3900117167 -8.56D+01 7.76D-03 3.92D-01 84.3 - d= 0,ls=0.0,diis 2 -76.3918274152 -1.82D-03 3.45D-03 4.18D-01 84.7 - d= 0,ls=0.0,diis 3 -76.4258867042 -3.41D-02 3.22D-04 9.13D-03 85.0 - d= 0,ls=0.0,diis 4 -76.4266291912 -7.42D-04 1.63D-04 1.39D-04 85.4 - d= 0,ls=0.0,diis 5 -76.4266407148 -1.15D-05 4.63D-05 9.53D-07 85.8 - d= 0,ls=0.0,diis 6 -76.4266409109 -1.96D-07 7.97D-06 3.51D-08 86.2 - d= 0,ls=0.0,diis 7 -76.4266409173 -6.41D-09 9.84D-07 5.81D-10 86.5 - d= 0,ls=0.0,diis 8 -76.4266409174 -1.34D-10 6.35D-08 6.38D-12 86.9 + d= 0,ls=0.0,diis 1 -76.3900128167 -8.56D+01 7.82D-03 3.92D-01 698.2 + d= 0,ls=0.0,diis 2 -76.3918275873 -1.81D-03 3.48D-03 4.18D-01 701.1 + d= 0,ls=0.0,diis 3 -76.4258871698 -3.41D-02 3.23D-04 9.13D-03 704.6 + d= 0,ls=0.0,diis 4 -76.4266299532 -7.43D-04 1.64D-04 1.39D-04 708.1 + d= 0,ls=0.0,diis 5 -76.4266414733 -1.15D-05 4.66D-05 9.54D-07 711.6 + d= 0,ls=0.0,diis 6 -76.4266416694 -1.96D-07 8.04D-06 3.52D-08 715.2 + d= 0,ls=0.0,diis 7 -76.4266416758 -6.42D-09 9.90D-07 5.84D-10 718.7 + d= 0,ls=0.0,diis 8 -76.4266416759 -1.36D-10 6.40D-08 6.38D-12 722.2 - Total DFT energy = -76.426640917399 - One electron energy = -123.079168360825 - Coulomb energy = 46.757964368659 - Exchange-Corr. energy = -9.295409306120 - Nuclear repulsion energy = 9.189972380887 + Total DFT energy = -76.426641675934 + One electron energy = -123.079038308458 + Coulomb energy = 46.757924498072 + Exchange-Corr. energy = -9.295404301155 + Nuclear repulsion energy = 9.189876435607 - Numeric. integr. density = 10.000000015086 + Numeric. integr. density = 10.000000013737 - Total iterative time = 2.9s + Total iterative time = 27.0s center of mass -------------- - x = 0.01176774 y = -2.70723385 z = 0.00000000 + x = 0.01295265 y = -2.70025525 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.906226274308 -1.003859874184 0.000000000000 - -1.003859874184 5.621192778380 0.000000000000 - 0.000000000000 0.000000000000 2.131223988682 + 4.904733238205 -1.003034023190 0.000000000000 + -1.003034023190 5.623330419829 0.000000000000 + 0.000000000000 0.000000000000 2.130889700605 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61644,571 +23709,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -62227,14 +23728,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62243,13 +23744,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62264,7 +23765,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62273,12 +23774,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -62289,19 +23790,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124470 2.881538 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.537730 3.588040 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.112248 1.074869 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000176 0.000130 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000091 -0.000085 -0.001213 - 6 H -0.780071 -3.265802 1.443174 -0.000091 -0.000085 0.001213 - + 1 bqO -0.125784 2.873095 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.535131 3.582527 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.113466 1.066422 0.000000 -0.000001 0.000021 -0.000000 + 4 O 0.112797 -2.629964 0.000000 0.000174 0.000128 0.000000 + 5 H -0.779344 -3.258041 -1.443258 -0.000090 -0.000084 -0.001231 + 6 H -0.779344 -3.258041 1.443258 -0.000090 -0.000084 0.001231 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.93 | + | CPU | 0.01 | 8.56 | ---------------------------------------- - | WALL | 0.01 | 0.93 | + | WALL | 0.01 | 8.56 | ---------------------------------------- @@ -62309,24 +23810,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124470 2.881538 0.000000 -0.000020 0.000006 0.000000 - 2 H 1.537730 3.588040 0.000000 0.000007 -0.000015 -0.000000 - 3 H 0.112248 1.074869 0.000000 0.000002 -0.000093 -0.000000 - 4 O 0.111554 -2.636844 0.000000 0.000021 0.000052 0.000000 - 5 H -0.780071 -3.265802 -1.443174 -0.000005 0.000025 -0.000008 - 6 H -0.780071 -3.265802 1.443174 -0.000005 0.000025 0.000008 + 1 O -0.125784 2.873095 0.000000 -0.000019 0.000001 -0.000000 + 2 H 1.535131 3.582527 0.000000 0.000004 -0.000016 0.000000 + 3 H 0.113466 1.066422 0.000000 0.000005 -0.000085 0.000000 + 4 O 0.112797 -2.629964 0.000000 0.000016 0.000048 -0.000000 + 5 H -0.779344 -3.258041 -1.443258 -0.000003 0.000026 -0.000009 + 6 H -0.779344 -3.258041 1.443258 -0.000003 0.000026 0.000009 + + + BSSE error = 0.000116383728 + Supermolecular energy = -152.860113241589 + Corrected energy = -152.859996857861 - - BSSE error = 0.000115463259 - Supermolecular energy = -152.860113458154 - Corrected energy = -152.859997994895 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.85999799 0.0D+00 0.00010 0.00003 0.00000 0.00000 88.8 +@ 0 -152.85999686 0.0D+00 0.00010 0.00003 0.00000 0.00000 736.9 @@ -62335,42 +23836,42 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 -0.00000 - 2 Stretch 1 3 0.96422 -0.00001 - 3 Stretch 3 4 1.96415 -0.00010 + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96440 -0.00001 + 3 Stretch 3 4 1.95604 -0.00010 4 Stretch 4 5 0.95741 -0.00000 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.52465 -0.00000 - 7 Bend 2 1 3 105.56282 -0.00002 - 8 Bend 3 4 5 110.34849 -0.00002 - 9 Bend 3 4 6 110.34849 -0.00002 - 10 Bend 5 4 6 105.81646 0.00001 - 11 Torsion 1 3 4 5 58.29469 -0.00001 - 12 Torsion 1 3 4 6 -58.29469 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + 6 Bend 1 3 4 172.44608 -0.00000 + 7 Bend 2 1 3 105.58541 -0.00002 + 8 Bend 3 4 5 110.31838 -0.00002 + 9 Bend 3 4 6 110.31838 -0.00002 + 10 Bend 5 4 6 105.82400 0.00001 + 11 Torsion 1 3 4 5 58.28124 -0.00001 + 12 Torsion 1 3 4 6 -58.28124 0.00001 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62378,408 +23879,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62816,168 +23915,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62997,12 +23934,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63021,14 +23958,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63037,11 +23974,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63056,7 +23993,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63072,1394 +24009,312 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 737.0 + Time prior to 1st pass: 737.0 + Local filesystem for scratch_dir - Time after variat. SCF: 89.0 - Time prior to 1st pass: 89.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148657 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601090999 -1.89D+02 5.65D-05 3.28D-05 89.3 - d= 0,ls=0.0,diis 2 -152.8601126538 -3.55D-06 1.80D-05 3.06D-06 89.7 - d= 0,ls=0.0,diis 3 -152.8601126527 1.15D-09 5.39D-06 3.51D-06 90.0 - d= 0,ls=0.0,diis 4 -152.8601129412 -2.88D-07 1.56D-06 5.49D-09 90.3 - d= 0,ls=0.0,diis 5 -152.8601129423 -1.12D-09 4.23D-07 4.55D-10 90.7 - d= 0,ls=0.0,diis 6 -152.8601129423 -6.36D-11 1.14D-07 8.27D-12 91.0 + d= 0,ls=0.0,diis 1 -152.8601114230 -1.89D+02 4.28D-05 1.19D-05 739.2 + d= 0,ls=0.0,diis 2 -152.8601127168 -1.29D-06 1.15D-05 1.42D-06 741.4 + d= 0,ls=0.0,diis 3 -152.8601127262 -9.43D-09 3.42D-06 1.46D-06 743.5 + d= 0,ls=0.0,diis 4 -152.8601128464 -1.20D-07 1.07D-06 1.61D-09 745.7 + d= 0,ls=0.0,diis 5 -152.8601128468 -3.73D-10 1.86D-07 1.56D-10 747.8 - Total DFT energy = -152.860112942345 - One electron energy = -282.495836988580 - Coulomb energy = 111.695083837163 - Exchange-Corr. energy = -18.599458941066 - Nuclear repulsion energy = 36.540099150138 + Total DFT energy = -152.860112846764 + One electron energy = -282.606169404665 + Coulomb energy = 111.750632203483 + Exchange-Corr. energy = -18.599715688058 + Nuclear repulsion energy = 36.595140042476 - Numeric. integr. density = 19.999999999499 + Numeric. integr. density = 19.999999998525 + + Total iterative time = 10.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00336961 y = 0.05656107 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.041520253390 -0.363025190371 0.000000000000 + -0.363025190371 8.264368378228 0.000000000000 + 0.000000000000 0.000000000000 282.908780629469 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06605141 1.52305920 0.00000000 + 2 H 1.0000 0.81340535 1.89721996 0.00000000 + 3 H 1.0000 0.05912890 0.56692382 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05902851 -1.39333079 0.00000000 + 2 H 1.0000 -0.41240355 -1.72662816 -0.76373637 + 3 H 1.0000 -0.41240355 -1.72662816 0.76373637 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 747.9 + Time prior to 1st pass: 747.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148637 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264739055 -8.56D+01 1.40D-05 4.15D-06 748.4 + d= 0,ls=0.0,diis 2 -76.4264743588 -4.53D-07 2.36D-06 5.74D-08 748.9 + d= 0,ls=0.0,diis 3 -76.4264743675 -8.75D-09 7.28D-07 9.13D-09 749.4 + d= 0,ls=0.0,diis 4 -76.4264743681 -5.99D-10 3.02D-07 3.05D-09 749.9 + + + Total DFT energy = -76.426474368099 + One electron energy = -123.034297751825 + Coulomb energy = 46.734678059775 + Exchange-Corr. energy = -9.292521794239 + Nuclear repulsion energy = 9.165667118190 + + Numeric. integr. density = 10.000000012051 Total iterative time = 2.0s - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - center of mass -------------- - x = -0.00350786 y = 0.05801142 z = 0.00000000 + x = -0.01858447 y = 2.81662409 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.688205535065 -0.522234278068 0.000000000000 - -0.522234278068 8.261863306932 0.000000000000 - 0.000000000000 0.000000000000 284.554927411167 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05801134 -1.39678253 0.00000000 - 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - + 3.725832124489 -0.871268393249 0.000000000000 + -0.871268393249 2.636765249491 0.000000000000 + 0.000000000000 0.000000000000 6.362597373979 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 91.2 - Time prior to 1st pass: 91.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264755866 -8.56D+01 2.41D-05 1.24D-05 91.3 - d= 0,ls=0.0,diis 2 -76.4264769414 -1.35D-06 4.03D-06 1.69D-07 91.5 - d= 0,ls=0.0,diis 3 -76.4264769685 -2.71D-08 1.16D-06 1.19D-08 91.6 - d= 0,ls=0.0,diis 4 -76.4264769694 -8.15D-10 4.23D-07 6.37D-09 91.7 - - - Total DFT energy = -76.426476969353 - One electron energy = -123.035620957960 - Coulomb energy = 46.735322821247 - Exchange-Corr. energy = -9.292603945572 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000013629 - - Total iterative time = 0.5s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64491,51 +24346,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64566,7 +24376,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -64585,14 +24395,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64601,13 +24411,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64622,7 +24432,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64638,617 +24448,54 @@ task dft optimize - Time after variat. SCF: 91.8 - Time prior to 1st pass: 91.8 + Time after variat. SCF: 749.9 + Time prior to 1st pass: 749.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148637 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265901857 -8.56D+01 4.92D-05 1.69D-05 92.2 - d= 0,ls=0.0,diis 2 -76.4265917438 -1.56D-06 9.66D-06 1.46D-06 92.6 - d= 0,ls=0.0,diis 3 -76.4265917460 -2.23D-09 4.76D-06 1.63D-06 92.9 - d= 0,ls=0.0,diis 4 -76.4265918782 -1.32D-07 8.18D-07 2.12D-09 93.3 - d= 0,ls=0.0,diis 5 -76.4265918786 -3.56D-10 1.55D-07 1.87D-10 93.7 + d= 0,ls=0.0,diis 1 -76.4265896318 -8.56D+01 3.76D-05 6.49D-06 753.5 + d= 0,ls=0.0,diis 2 -76.4265901925 -5.61D-07 6.29D-06 7.17D-07 757.0 + d= 0,ls=0.0,diis 3 -76.4265901982 -5.75D-09 3.31D-06 7.10D-07 760.5 + d= 0,ls=0.0,diis 4 -76.4265902559 -5.77D-08 5.63D-07 7.14D-10 764.0 + d= 0,ls=0.0,diis 5 -76.4265902560 -1.31D-10 9.76D-08 6.23D-11 767.5 - Total DFT energy = -76.426591878601 - One electron energy = -123.037260773771 - Coulomb energy = 46.737183863254 - Exchange-Corr. energy = -9.292940081015 - Nuclear repulsion energy = 9.166425112932 + Total DFT energy = -76.426590256015 + One electron energy = -123.036005398749 + Coulomb energy = 46.736615455044 + Exchange-Corr. energy = -9.292867430500 + Nuclear repulsion energy = 9.165667118190 - Numeric. integr. density = 10.000000014628 + Numeric. integr. density = 10.000000013483 - Total iterative time = 1.9s + Total iterative time = 17.6s center of mass -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 + x = -0.01858447 y = 2.81662409 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - + 3.725832124489 -0.871268393249 0.000000000000 + -0.871268393249 2.636765249491 0.000000000000 + 0.000000000000 0.000000000000 6.362597373979 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65310,7 +24557,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65329,14 +24576,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65349,7 +24596,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65364,7 +24611,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65380,341 +24627,53 @@ task dft optimize - Time after variat. SCF: 93.8 - Time prior to 1st pass: 93.8 + Time after variat. SCF: 767.5 + Time prior to 1st pass: 767.5 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265285992 -8.56D+01 3.40D-05 1.31D-05 93.9 - d= 0,ls=0.0,diis 2 -76.4265299480 -1.35D-06 4.14D-06 2.19D-07 94.0 - d= 0,ls=0.0,diis 3 -76.4265299783 -3.03D-08 1.98D-06 7.10D-09 94.1 - d= 0,ls=0.0,diis 4 -76.4265299797 -1.39D-09 7.75D-07 7.44D-10 94.2 - d= 0,ls=0.0,diis 5 -76.4265299798 -1.21D-10 2.01D-07 1.80D-11 94.3 + d= 0,ls=0.0,diis 1 -76.4265295965 -8.56D+01 1.71D-05 3.32D-06 768.1 + d= 0,ls=0.0,diis 2 -76.4265299384 -3.42D-07 2.08D-06 5.56D-08 768.6 + d= 0,ls=0.0,diis 3 -76.4265299461 -7.67D-09 1.00D-06 1.92D-09 769.1 + d= 0,ls=0.0,diis 4 -76.4265299465 -3.53D-10 3.54D-07 3.08D-10 769.6 - Total DFT energy = -76.426529979827 - One electron energy = -123.077595692868 - Coulomb energy = 46.756170205256 - Exchange-Corr. energy = -9.295077897514 - Nuclear repulsion energy = 9.189973405299 + Total DFT energy = -76.426529946472 + One electron energy = -123.077615301861 + Coulomb energy = 46.756221648052 + Exchange-Corr. energy = -9.295081554995 + Nuclear repulsion energy = 9.189945262332 - Numeric. integr. density = 10.000000014522 + Numeric. integr. density = 10.000000012913 - Total iterative time = 0.5s + Total iterative time = 2.1s center of mass -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 + x = 0.01184526 y = -2.70350196 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - + 4.908673059946 -1.004427011115 0.000000000000 + -1.004427011115 5.619264525674 0.000000000000 + 0.000000000000 0.000000000000 2.130829583471 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65758,282 +24717,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66052,7 +24735,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66071,14 +24754,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66087,13 +24770,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66108,7 +24791,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66124,406 +24807,131 @@ task dft optimize - Time after variat. SCF: 94.5 - Time prior to 1st pass: 94.5 + Time after variat. SCF: 769.6 + Time prior to 1st pass: 769.6 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266385357 -8.56D+01 3.61D-05 1.47D-05 94.9 - d= 0,ls=0.0,diis 2 -76.4266404306 -1.89D-06 1.53D-05 1.56D-06 95.3 - d= 0,ls=0.0,diis 3 -76.4266404548 -2.42D-08 4.32D-06 1.50D-06 95.7 - d= 0,ls=0.0,diis 4 -76.4266405789 -1.24D-07 1.11D-06 6.67D-09 96.1 - d= 0,ls=0.0,diis 5 -76.4266405801 -1.18D-09 4.37D-07 4.69D-10 96.5 - d= 0,ls=0.0,diis 6 -76.4266405802 -8.64D-11 1.09D-07 5.61D-12 96.8 + d= 0,ls=0.0,diis 1 -76.4266406041 -8.56D+01 2.69D-05 4.35D-06 773.2 + d= 0,ls=0.0,diis 2 -76.4266412301 -6.26D-07 9.70D-06 6.68D-07 776.7 + d= 0,ls=0.0,diis 3 -76.4266412483 -1.82D-08 2.42D-06 5.22D-07 780.2 + d= 0,ls=0.0,diis 4 -76.4266412919 -4.37D-08 6.65D-07 2.40D-09 783.7 + d= 0,ls=0.0,diis 5 -76.4266412924 -4.50D-10 2.47D-07 1.67D-10 787.2 - Total DFT energy = -76.426640580199 - One electron energy = -123.079127882397 - Coulomb energy = 46.757918572533 - Exchange-Corr. energy = -9.295404675633 - Nuclear repulsion energy = 9.189973405299 + Total DFT energy = -76.426641292388 + One electron energy = -123.079143710754 + Coulomb energy = 46.757965807463 + Exchange-Corr. energy = -9.295408651429 + Nuclear repulsion energy = 9.189945262332 - Numeric. integr. density = 10.000000015039 + Numeric. integr. density = 10.000000013748 - Total iterative time = 2.4s + Total iterative time = 17.6s center of mass -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 + x = 0.01184526 y = -2.70350196 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 + 4.908673059946 -1.004427011115 0.000000000000 + -1.004427011115 5.619264525674 0.000000000000 + 0.000000000000 0.000000000000 2.130829583471 - BSSE error = 0.000114909248 - Supermolecular energy = -152.860112942345 - Corrected energy = -152.859998033097 + BSSE error = 0.000115887916 + Supermolecular energy = -152.860112846764 + Corrected energy = -152.859996958848 Line search: - step= 1.00 grad=-1.1D-06 hess= 1.0D-06 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-9.0D-07 hess= 8.0D-07 energy= -152.859997 mode=downhill + new step= 0.56 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - 4 O 8.0000 0.05801134 -1.39678253 0.00000000 - 5 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 6 H 1.0000 -0.41255316 -1.73151161 0.76364694 - + 1 O 8.0000 -0.06627449 1.52188777 0.00000000 + 2 H 1.0000 0.81294732 1.89659671 0.00000000 + 3 H 1.0000 0.05952836 0.56578947 0.00000000 + 4 O 8.0000 0.05931716 -1.39262615 0.00000000 + 5 H 1.0000 -0.41240704 -1.72551596 -0.76373774 + 6 H 1.0000 -0.41240704 -1.72551596 0.76373774 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5400991501 + Effective nuclear repulsion energy (a.u.) 36.6070018255 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0183054690 0.1164588188 0.0000000000 - + -0.0151121981 0.0858828259 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -66560,300 +24968,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -66867,12 +24981,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66891,14 +25005,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66907,11 +25021,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66926,7 +25040,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66942,69 +25056,73 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 787.3 + Time prior to 1st pass: 787.3 + Local filesystem for scratch_dir - Time after variat. SCF: 97.1 - Time prior to 1st pass: 97.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129424 -1.89D+02 1.71D-08 7.73D-13 97.5 - d= 0,ls=0.0,diis 2 -152.8601129423 7.39D-12 4.63D-09 8.92D-13 97.8 + d= 0,ls=0.0,diis 1 -152.8601128457 -1.89D+02 1.86D-05 2.27D-06 789.5 + d= 0,ls=0.0,diis 2 -152.8601130918 -2.46D-07 5.05D-06 2.69D-07 791.7 + d= 0,ls=0.0,diis 3 -152.8601130936 -1.73D-09 1.49D-06 2.78D-07 793.8 + d= 0,ls=0.0,diis 4 -152.8601131164 -2.29D-08 4.64D-07 3.03D-10 795.9 + d= 0,ls=0.0,diis 5 -152.8601131165 -6.65D-11 8.32D-08 2.71D-11 798.1 - Total DFT energy = -152.860112942348 - One electron energy = -282.495835034437 - Coulomb energy = 111.695081677762 - Exchange-Corr. energy = -18.599458735811 - Nuclear repulsion energy = 36.540099150138 + Total DFT energy = -152.860113116510 + One electron energy = -282.629873093307 + Coulomb energy = 111.762519033903 + Exchange-Corr. energy = -18.599760882619 + Nuclear repulsion energy = 36.607001825513 - Numeric. integr. density = 19.999999999499 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998538 + Total iterative time = 10.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00350786 y = 0.05801142 z = 0.00000000 + x = -0.00331806 y = 0.05619405 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.688205535065 -0.522234278068 0.000000000000 - -0.522234278068 8.261863306932 0.000000000000 - 0.000000000000 0.000000000000 284.554927411167 + 282.686385240244 -0.319681502461 0.000000000000 + -0.319681502461 8.265543458828 0.000000000000 + 0.000000000000 0.000000000000 282.554790746075 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67053,571 +25171,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -67636,14 +25190,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67652,11 +25206,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67671,7 +25225,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67680,12 +25234,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -67697,39 +25251,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000024 0.000004 0.000000 - 2 H 1.540771 3.590440 0.000000 -0.000002 0.000012 0.000000 - 3 H 0.108978 1.081088 0.000000 -0.000024 0.000093 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000028 -0.000081 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000014 -0.000014 0.000004 - 6 H -0.779612 -3.272082 1.443083 -0.000014 -0.000014 -0.000004 - + 1 O -0.125241 2.875951 0.000000 0.000018 -0.000020 0.000000 + 2 H 1.536248 3.584048 0.000000 -0.000002 0.000010 0.000000 + 3 H 0.112492 1.069187 0.000000 -0.000015 0.000065 0.000000 + 4 O 0.112093 -2.631682 0.000000 -0.000002 -0.000060 0.000000 + 5 H -0.779336 -3.260752 -1.443255 0.000001 0.000002 -0.000002 + 6 H -0.779336 -3.260752 1.443255 0.000001 0.000002 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.96 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.96 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06521007 1.52835560 0.00000000 - 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208694 0.00000000 - + 1 O 8.0000 -0.06627449 1.52188777 0.00000000 + 2 H 1.0000 0.81294732 1.89659671 0.00000000 + 3 H 1.0000 0.05952836 0.56578947 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -67738,26 +25292,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05801134 -1.39678253 0.00000000 - 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 - 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - + 1 O 8.0000 0.05931716 -1.39262615 0.00000000 + 2 H 1.0000 -0.41240704 -1.72551596 -0.76373774 + 3 H 1.0000 -0.41240704 -1.72551596 0.76373774 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -67766,576 +25320,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68397,7 +25387,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68416,14 +25406,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68436,7 +25426,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68451,7 +25441,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68467,55 +25457,48 @@ task dft optimize - Time after variat. SCF: 99.5 - Time prior to 1st pass: 99.5 + Time after variat. SCF: 807.2 + Time prior to 1st pass: 807.2 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769699 -8.56D+01 1.21D-07 2.15D-10 99.6 - d= 0,ls=0.0,diis 2 -76.4264769699 -4.21D-12 6.62D-08 1.90D-10 99.7 + d= 0,ls=0.0,diis 1 -76.4264736159 -8.56D+01 6.12D-06 7.91D-07 807.7 + d= 0,ls=0.0,diis 2 -76.4264737021 -8.62D-08 1.01D-06 1.09D-08 808.2 + d= 0,ls=0.0,diis 3 -76.4264737038 -1.67D-09 3.08D-07 1.37D-09 808.7 + d= 0,ls=0.0,diis 4 -76.4264737039 -8.69D-11 1.25D-07 5.62D-10 809.2 - Total DFT energy = -76.426476969876 - One electron energy = -123.035486914485 - Coulomb energy = 46.735170205139 - Exchange-Corr. energy = -9.292585373463 - Nuclear repulsion energy = 9.166425112932 + Total DFT energy = -76.426473703850 + One electron energy = -123.033780432134 + Coulomb energy = 46.734317873860 + Exchange-Corr. energy = -9.292478346617 + Nuclear repulsion energy = 9.165467201040 - Numeric. integr. density = 10.000000013629 + Numeric. integr. density = 10.000000012061 - Total iterative time = 0.2s + Total iterative time = 2.0s center of mass -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 + x = -0.01896505 y = 2.81447229 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: + 3.727191522324 -0.870488134971 0.000000000000 + -0.870488134971 2.635683591589 0.000000000000 + 0.000000000000 0.000000000000 6.362875113913 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68564,561 +25547,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -69137,14 +25566,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69157,7 +25586,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69172,7 +25601,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69181,12 +25610,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -69197,3475 +25626,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000408 0.007886 -0.000000 - 2 H 1.540771 3.590440 0.000000 -0.001011 0.000020 -0.000000 - 3 H 0.108978 1.081088 0.000000 0.000602 -0.007906 0.000000 - + 1 O -0.125241 2.875951 0.000000 0.000426 0.008077 0.000000 + 2 H 1.536248 3.584048 0.000000 -0.001036 0.000056 -0.000000 + 3 H 0.112492 1.069187 0.000000 0.000610 -0.008134 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 100.2 - Time prior to 1st pass: 100.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265918786 -8.56D+01 4.22D-08 1.81D-12 100.5 - d= 0,ls=0.0,diis 2 -76.4265918786 -1.99D-13 8.90D-09 4.77D-13 100.9 - - - Total DFT energy = -76.426591878620 - One electron energy = -123.037259779125 - Coulomb energy = 46.737182853944 - Exchange-Corr. energy = -9.292940066371 - Nuclear repulsion energy = 9.166425112932 - - Numeric. integr. density = 10.000000014628 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01712228 y = 2.82635043 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.719311798678 -0.872960978872 0.000000000000 - -0.872960978872 2.642129586910 0.000000000000 - 0.000000000000 0.000000000000 6.361441385589 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000431 0.007870 -0.000000 - 2 H 1.540771 3.590440 0.000000 -0.001025 0.000027 0.000000 - 3 H 0.108978 1.081088 0.000000 0.000599 -0.007835 -0.000000 - 4 bqO 0.109626 -2.639536 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.779612 -3.272082 -1.443083 0.000000 -0.000004 0.000001 - 6 bqH -0.779612 -3.272082 1.443083 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.91 | - ---------------------------------------- - | WALL | 0.01 | 0.91 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 102.8 - Time prior to 1st pass: 102.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299798 -8.56D+01 5.28D-08 1.50D-11 102.9 - d= 0,ls=0.0,diis 2 -76.4265299798 6.82D-13 2.06D-08 2.40D-11 103.0 - - - Total DFT energy = -76.426529979830 - One electron energy = -123.077591107958 - Coulomb energy = 46.756164985920 - Exchange-Corr. energy = -9.295077263090 - Nuclear repulsion energy = 9.189973405299 - - Numeric. integr. density = 10.000000014522 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.109626 -2.639536 0.000000 0.000203 0.000144 0.000000 - 2 H -0.779612 -3.272082 -1.443083 -0.000101 -0.000072 -0.001209 - 3 H -0.779612 -3.272082 1.443083 -0.000101 -0.000072 0.001209 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72727,7 +25703,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72746,14 +25722,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72761,14 +25737,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72783,7 +25759,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72799,45 +25775,49 @@ task dft optimize - Time after variat. SCF: 103.5 - Time prior to 1st pass: 103.5 + Time after variat. SCF: 810.9 + Time prior to 1st pass: 810.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405802 -8.56D+01 1.30D-08 1.47D-13 103.9 - d= 0,ls=0.0,diis 2 -76.4266405802 5.68D-14 3.15D-09 3.42D-14 104.3 + d= 0,ls=0.0,diis 1 -76.4265896893 -8.56D+01 1.64D-05 1.24D-06 814.5 + d= 0,ls=0.0,diis 2 -76.4265897961 -1.07D-07 2.74D-06 1.36D-07 818.0 + d= 0,ls=0.0,diis 3 -76.4265897972 -1.06D-09 1.45D-06 1.35D-07 821.5 + d= 0,ls=0.0,diis 4 -76.4265898081 -1.10D-08 2.44D-07 1.35D-10 825.0 + d= 0,ls=0.0,diis 5 -76.4265898081 -2.45D-11 4.23D-08 1.17D-11 828.5 - Total DFT energy = -76.426640580202 - One electron energy = -123.079128553629 - Coulomb energy = 46.757919327653 - Exchange-Corr. energy = -9.295404759525 - Nuclear repulsion energy = 9.189973405299 + Total DFT energy = -76.426589808131 + One electron energy = -123.035651843708 + Coulomb energy = 46.736441683004 + Exchange-Corr. energy = -9.292846848466 + Nuclear repulsion energy = 9.165467201040 - Numeric. integr. density = 10.000000015039 + Numeric. integr. density = 10.000000013474 - Total iterative time = 0.8s + Total iterative time = 17.6s center of mass -------------- - x = 0.01010656 y = -2.71032760 z = 0.00000000 + x = -0.01896505 y = 2.81447229 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803612422 -1.006885259658 0.000000000000 - -1.006885259658 5.613057117049 0.000000000000 - 0.000000000000 0.000000000000 2.131719298641 + 3.727191522324 -0.870488134971 0.000000000000 + -0.870488134971 2.635683591589 0.000000000000 + 0.000000000000 0.000000000000 6.362875113913 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72886,571 +25866,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -73469,14 +25885,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73484,14 +25900,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73506,7 +25922,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73515,12 +25931,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -73531,19 +25947,659 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123229 2.888173 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.540771 3.590440 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.108978 1.081088 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000192 0.000143 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000099 -0.000092 -0.001202 - 6 H -0.779612 -3.272082 1.443083 -0.000099 -0.000092 0.001202 - + 1 O -0.125241 2.875951 0.000000 0.000450 0.008060 0.000000 + 2 H 1.536248 3.584048 0.000000 -0.001051 0.000064 -0.000000 + 3 H 0.112492 1.069187 0.000000 0.000605 -0.008063 -0.000000 + 4 bqO 0.112093 -2.631682 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.779336 -3.260752 -1.443255 -0.000000 -0.000004 0.000001 + 6 bqH -0.779336 -3.260752 1.443255 -0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.93 | + | CPU | 0.01 | 8.44 | ---------------------------------------- - | WALL | 0.01 | 0.93 | + | WALL | 0.01 | 8.44 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 843.2 + Time prior to 1st pass: 843.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148616 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265298722 -8.56D+01 7.44D-06 6.33D-07 843.7 + d= 0,ls=0.0,diis 2 -76.4265299372 -6.50D-08 9.03D-07 1.07D-08 844.2 + d= 0,ls=0.0,diis 3 -76.4265299386 -1.44D-09 4.29D-07 5.11D-10 844.7 + d= 0,ls=0.0,diis 4 -76.4265299387 -6.72D-11 1.35D-07 1.83D-10 845.3 + + + Total DFT energy = -76.426529938706 + One electron energy = -123.077564183671 + Coulomb energy = 46.756197773070 + Exchange-Corr. energy = -9.295078708469 + Nuclear repulsion energy = 9.189915180363 + + Numeric. integr. density = 10.000000012908 + + Total iterative time = 2.1s + + + + center of mass + -------------- + x = 0.01232894 y = -2.70208419 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.906952409717 -1.003820464522 0.000000000000 + -1.003820464522 5.621040872001 0.000000000000 + 0.000000000000 0.000000000000 2.130855328721 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.112093 -2.631682 0.000000 0.000181 0.000128 0.000000 + 2 H -0.779336 -3.260752 -1.443255 -0.000090 -0.000064 -0.001234 + 3 H -0.779336 -3.260752 1.443255 -0.000090 -0.000064 0.001234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 846.9 + Time prior to 1st pass: 846.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148616 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266413295 -8.56D+01 1.17D-05 8.27D-07 850.5 + d= 0,ls=0.0,diis 2 -76.4266414481 -1.19D-07 4.25D-06 1.28D-07 854.0 + d= 0,ls=0.0,diis 3 -76.4266414516 -3.48D-09 1.05D-06 9.96D-08 857.5 + d= 0,ls=0.0,diis 4 -76.4266414599 -8.33D-09 2.88D-07 4.49D-10 861.0 + d= 0,ls=0.0,diis 5 -76.4266414600 -8.33D-11 1.07D-07 3.15D-11 864.5 + + + Total DFT energy = -76.426641460012 + One electron energy = -123.079097530437 + Coulomb energy = 46.757947604032 + Exchange-Corr. energy = -9.295406713970 + Nuclear repulsion energy = 9.189915180363 + + Numeric. integr. density = 10.000000013747 + + Total iterative time = 17.6s + + + + center of mass + -------------- + x = 0.01232894 y = -2.70208419 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.906952409717 -1.003820464522 0.000000000000 + -1.003820464522 5.621040872001 0.000000000000 + 0.000000000000 0.000000000000 2.130855328721 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.125241 2.875951 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.536248 3.584048 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.112492 1.069187 0.000000 -0.000001 0.000021 -0.000000 + 4 O 0.112093 -2.631682 0.000000 0.000169 0.000125 0.000000 + 5 H -0.779336 -3.260752 -1.443255 -0.000088 -0.000082 -0.001228 + 6 H -0.779336 -3.260752 1.443255 -0.000088 -0.000082 0.001228 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | ---------------------------------------- @@ -73551,25 +26607,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123229 2.888173 0.000000 0.000003 0.000008 0.000000 - 2 H 1.540771 3.590440 0.000000 0.000003 -0.000002 -0.000000 - 3 H 0.108978 1.081088 0.000000 -0.000018 0.000001 0.000000 - 4 O 0.109626 -2.639536 0.000000 0.000043 -0.000027 0.000000 - 5 H -0.779612 -3.272082 -1.443083 -0.000016 0.000010 -0.000005 - 6 H -0.779612 -3.272082 1.443083 -0.000016 0.000010 0.000005 + 1 O -0.125241 2.875951 0.000000 -0.000004 -0.000014 -0.000000 + 2 H 1.536248 3.584048 0.000000 0.000003 -0.000006 0.000000 + 3 H 0.112492 1.069187 0.000000 -0.000009 -0.000026 0.000000 + 4 O 0.112093 -2.631682 0.000000 0.000014 -0.000004 -0.000000 + 5 H -0.779336 -3.260752 -1.443255 -0.000002 0.000025 -0.000010 + 6 H -0.779336 -3.260752 1.443255 -0.000002 0.000025 0.000010 + + + BSSE error = 0.000116104281 + Supermolecular energy = -152.860113116510 + Corrected energy = -152.859997012229 - - BSSE error = 0.000114908744 - Supermolecular energy = -152.860112942348 - Corrected energy = -152.859998033604 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.85999803 -3.9D-08 0.00001 0.00001 0.00333 0.00663 106.1 - ok ok +@ 1 -152.85999701 -1.5D-07 0.00005 0.00002 0.00147 0.00285 879.1 + @@ -73577,42 +26633,42 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00001 - 3 Stretch 3 4 1.96887 0.00001 - 4 Stretch 4 5 0.95741 0.00001 - 5 Stretch 4 6 0.95741 0.00001 - 6 Bend 1 3 4 172.68772 0.00001 - 7 Bend 2 1 3 105.55919 -0.00000 - 8 Bend 3 4 5 110.45883 -0.00001 - 9 Bend 3 4 6 110.45883 -0.00001 - 10 Bend 5 4 6 105.80660 -0.00000 - 11 Torsion 1 3 4 5 58.35517 -0.00001 - 12 Torsion 1 3 4 6 -58.35517 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96434 -0.00002 + 3 Stretch 3 4 1.95842 -0.00005 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.49794 0.00000 + 7 Bend 2 1 3 105.58697 -0.00001 + 8 Bend 3 4 5 110.34983 -0.00002 + 9 Bend 3 4 6 110.34983 -0.00002 + 10 Bend 5 4 6 105.82433 0.00001 + 11 Torsion 1 3 4 5 58.30031 -0.00001 + 12 Torsion 1 3 4 6 -58.30031 0.00001 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73620,6 +26676,22 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73643,587 +26715,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -74239,12 +26731,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74263,14 +26755,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74279,11 +26771,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74298,7 +26790,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74314,91 +26806,92 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 879.2 + Time prior to 1st pass: 879.2 + Local filesystem for scratch_dir - Time after variat. SCF: 106.3 - Time prior to 1st pass: 106.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148616 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601121088 -1.89D+02 1.85D-05 7.07D-06 106.7 - d= 0,ls=0.0,diis 2 -152.8601128768 -7.68D-07 6.43D-06 3.24D-07 107.0 - d= 0,ls=0.0,diis 3 -152.8601128800 -3.18D-09 2.13D-06 3.76D-07 107.4 - d= 0,ls=0.0,diis 4 -152.8601129106 -3.07D-08 6.34D-07 3.08D-09 107.7 - d= 0,ls=0.0,diis 5 -152.8601129110 -3.71D-10 2.39D-07 1.51D-10 108.1 + d= 0,ls=0.0,diis 1 -152.8601121287 -1.89D+02 2.48D-05 5.34D-06 881.4 + d= 0,ls=0.0,diis 2 -152.8601127021 -5.73D-07 7.68D-06 5.80D-07 883.5 + d= 0,ls=0.0,diis 3 -152.8601127041 -2.02D-09 2.26D-06 6.25D-07 885.7 + d= 0,ls=0.0,diis 4 -152.8601127555 -5.14D-08 6.60D-07 8.17D-10 887.8 + d= 0,ls=0.0,diis 5 -152.8601127557 -1.82D-10 1.65D-07 6.92D-11 890.0 - Total DFT energy = -152.860112911011 - One electron energy = -282.494890117457 - Coulomb energy = 111.694655061312 - Exchange-Corr. energy = -18.599466801016 - Nuclear repulsion energy = 36.539588946149 + Total DFT energy = -152.860112755702 + One electron energy = -282.599899734834 + Coulomb energy = 111.747491675618 + Exchange-Corr. energy = -18.599704783416 + Nuclear repulsion energy = 36.592000086929 - Numeric. integr. density = 19.999999999532 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998505 + Total iterative time = 10.8s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00372299 y = 0.05884844 z = 0.00000000 + x = -0.00345490 y = 0.05683029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.708577136067 -0.561264591544 0.000000000000 - -0.561264591544 8.259110410578 0.000000000000 - 0.000000000000 0.000000000000 284.572755579119 - - + 283.136917349814 -0.385971983247 0.000000000000 + -0.385971983247 8.263005001728 0.000000000000 + 0.000000000000 0.000000000000 283.003126256529 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - + 1 O 8.0000 -0.06596875 1.52346931 0.00000000 + 2 H 1.0000 0.81359244 1.89736715 0.00000000 + 3 H 1.0000 0.05895055 0.56731242 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -74407,26 +26900,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05762276 -1.39627408 0.00000000 - 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + 1 O 8.0000 0.05883738 -1.39339848 0.00000000 + 2 H 1.0000 -0.41235367 -1.72706726 -0.76372219 + 3 H 1.0000 -0.41235367 -1.72706726 0.76372219 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -74435,576 +26928,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75066,7 +26995,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -75085,14 +27014,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75105,7 +27034,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75120,7 +27049,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75136,2262 +27065,34 @@ task dft optimize - Time after variat. SCF: 108.2 - Time prior to 1st pass: 108.2 + Time after variat. SCF: 890.0 + Time prior to 1st pass: 890.0 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148606 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264767764 -8.56D+01 1.09D-05 2.51D-06 108.4 - d= 0,ls=0.0,diis 2 -76.4264770531 -2.77D-07 1.82D-06 3.52D-08 108.5 - d= 0,ls=0.0,diis 3 -76.4264770588 -5.68D-09 5.12D-07 1.25D-09 108.6 - d= 0,ls=0.0,diis 4 -76.4264770589 -1.53D-10 1.33D-07 3.65D-10 108.7 + d= 0,ls=0.0,diis 1 -76.4264743837 -8.56D+01 8.84D-06 1.65D-06 890.5 + d= 0,ls=0.0,diis 2 -76.4264745644 -1.81D-07 1.50D-06 2.32D-08 891.0 + d= 0,ls=0.0,diis 3 -76.4264745679 -3.50D-09 4.65D-07 3.62D-09 891.5 + d= 0,ls=0.0,diis 4 -76.4264745681 -2.39D-10 1.92D-07 1.22D-09 892.0 - Total DFT energy = -76.426477058949 - One electron energy = -123.035525665642 - Coulomb energy = 46.735189302745 - Exchange-Corr. energy = -9.292588207780 - Nuclear repulsion energy = 9.166447511728 + Total DFT energy = -76.426474568098 + One electron energy = -123.034421194107 + Coulomb energy = 46.734710145057 + Exchange-Corr. energy = -9.292525841117 + Nuclear repulsion energy = 9.165762322068 - Numeric. integr. density = 10.000000013637 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 108.8 - Time prior to 1st pass: 108.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265916607 -8.56D+01 1.13D-05 2.98D-06 109.2 - d= 0,ls=0.0,diis 2 -76.4265919628 -3.02D-07 3.55D-06 1.24D-07 109.5 - d= 0,ls=0.0,diis 3 -76.4265919640 -1.12D-09 1.38D-06 1.50D-07 109.9 - d= 0,ls=0.0,diis 4 -76.4265919761 -1.21D-08 3.18D-07 6.05D-10 110.3 - d= 0,ls=0.0,diis 5 -76.4265919762 -7.82D-11 6.35D-08 3.41D-11 110.7 - - - Total DFT energy = -76.426591976159 - One electron energy = -123.037291828526 - Coulomb energy = 46.737194260360 - Exchange-Corr. energy = -9.292941919720 - Nuclear repulsion energy = 9.166447511728 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 110.8 - Time prior to 1st pass: 110.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296088 -8.56D+01 1.86D-05 3.93D-06 110.9 - d= 0,ls=0.0,diis 2 -76.4265300134 -4.05D-07 2.27D-06 6.57D-08 111.0 - d= 0,ls=0.0,diis 3 -76.4265300224 -9.08D-09 1.09D-06 2.26D-09 111.1 - d= 0,ls=0.0,diis 4 -76.4265300229 -4.18D-10 3.87D-07 3.55D-10 111.2 - - - Total DFT energy = -76.426530022856 - One electron energy = -123.077748699586 - Coulomb energy = 46.756263806843 - Exchange-Corr. energy = -9.295089358639 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000014521 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 111.3 - Time prior to 1st pass: 111.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400409 -8.56D+01 1.43D-05 4.14D-06 111.7 - d= 0,ls=0.0,diis 2 -76.4266405215 -4.81D-07 5.31D-06 1.73D-07 112.1 - d= 0,ls=0.0,diis 3 -76.4266405263 -4.80D-09 1.70D-06 1.80D-07 112.5 - d= 0,ls=0.0,diis 4 -76.4266405410 -1.46D-08 6.17D-07 2.20D-09 113.0 - d= 0,ls=0.0,diis 5 -76.4266405413 -2.89D-10 2.31D-07 9.86D-11 113.4 - - - Total DFT energy = -76.426640541254 - One electron energy = -123.079251495840 - Coulomb energy = 46.757978725111 - Exchange-Corr. energy = -9.295411999052 - Nuclear repulsion energy = 9.190044228527 - - Numeric. integr. density = 10.000000015039 + Numeric. integr. density = 10.000000012048 Total iterative time = 2.0s @@ -77399,87 +27100,645 @@ task dft optimize center of mass -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 + x = -0.01844483 y = 2.81736901 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 + 3.725205624470 -0.871504365133 0.000000000000 + -0.871504365133 2.637254779449 0.000000000000 + 0.000000000000 0.000000000000 6.362460403919 + + NWChem DFT Module + ----------------- + + - BSSE error = 0.000114917210 - Supermolecular energy = -152.860112911011 - Corrected energy = -152.859997993801 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 892.1 + Time prior to 1st pass: 892.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148606 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265901562 -8.56D+01 2.20D-05 2.50D-06 895.7 + d= 0,ls=0.0,diis 2 -76.4265903750 -2.19D-07 3.95D-06 2.68D-07 899.2 + d= 0,ls=0.0,diis 3 -76.4265903768 -1.84D-09 2.00D-06 2.70D-07 902.7 + d= 0,ls=0.0,diis 4 -76.4265903988 -2.19D-08 3.39D-07 2.77D-10 906.1 + d= 0,ls=0.0,diis 5 -76.4265903988 -5.14D-11 5.99D-08 2.49D-11 909.6 + + + Total DFT energy = -76.426590398843 + One electron energy = -123.036168911439 + Coulomb energy = 46.736693241464 + Exchange-Corr. energy = -9.292877050936 + Nuclear repulsion energy = 9.165762322068 + + Numeric. integr. density = 10.000000013472 + + Total iterative time = 17.6s + + + + center of mass + -------------- + x = -0.01844483 y = 2.81736901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.725205624470 -0.871504365133 0.000000000000 + -0.871504365133 2.637254779449 0.000000000000 + 0.000000000000 0.000000000000 6.362460403919 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 909.7 + Time prior to 1st pass: 909.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148586 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265297688 -8.56D+01 1.40D-05 2.24D-06 910.2 + d= 0,ls=0.0,diis 2 -76.4265299996 -2.31D-07 1.71D-06 3.77D-08 910.7 + d= 0,ls=0.0,diis 3 -76.4265300048 -5.15D-09 8.16D-07 1.49D-09 911.2 + d= 0,ls=0.0,diis 4 -76.4265300050 -2.39D-10 2.64D-07 3.85D-10 911.8 + + + Total DFT energy = -76.426530005012 + One electron energy = -123.077640905010 + Coulomb energy = 46.756237703560 + Exchange-Corr. energy = -9.295083949814 + Nuclear repulsion energy = 9.189957146251 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 2.1s + + + + center of mass + -------------- + x = 0.01153504 y = -2.70370843 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.910100613816 -1.005032224015 0.000000000000 + -1.005032224015 5.617656343211 0.000000000000 + 0.000000000000 0.000000000000 2.130960862014 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 911.8 + Time prior to 1st pass: 911.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148586 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409309 -8.56D+01 1.61D-05 2.54D-06 915.4 + d= 0,ls=0.0,diis 2 -76.4266412557 -3.25D-07 6.75D-06 3.10D-07 918.9 + d= 0,ls=0.0,diis 3 -76.4266412614 -5.72D-09 1.84D-06 2.80D-07 922.4 + d= 0,ls=0.0,diis 4 -76.4266412846 -2.32D-08 4.70D-07 1.18D-09 925.8 + d= 0,ls=0.0,diis 5 -76.4266412848 -2.17D-10 1.84D-07 8.58D-11 929.3 + + + Total DFT energy = -76.426641284808 + One electron energy = -123.079157416755 + Coulomb energy = 46.757968302832 + Exchange-Corr. energy = -9.295409317137 + Nuclear repulsion energy = 9.189957146251 + + Numeric. integr. density = 10.000000013770 + + Total iterative time = 17.5s + + + + center of mass + -------------- + x = 0.01153504 y = -2.70370843 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.910100613816 -1.005032224015 0.000000000000 + -1.005032224015 5.617656343211 0.000000000000 + 0.000000000000 0.000000000000 2.130960862014 + + BSSE error = 0.000115830745 + Supermolecular energy = -152.860112755702 + Corrected energy = -152.859996924958 Line search: - step= 1.00 grad=-4.9D-08 hess= 8.9D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.7D-07 hess= 3.6D-07 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - 4 O 8.0000 0.05762276 -1.39627408 0.00000000 - 5 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 6 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + 1 O 8.0000 -0.06596875 1.52346931 0.00000000 + 2 H 1.0000 0.81359244 1.89736715 0.00000000 + 3 H 1.0000 0.05895055 0.56731242 0.00000000 + 4 O 8.0000 0.05883738 -1.39339848 0.00000000 + 5 H 1.0000 -0.41235367 -1.72706726 -0.76372219 + 6 H 1.0000 -0.41235367 -1.72706726 0.76372219 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5395889461 + Effective nuclear repulsion energy (a.u.) 36.5920000869 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0219250094 0.1305412183 0.0000000000 - + -0.0174145103 0.0965871498 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77504,591 +27763,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -78106,12 +27783,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -78130,14 +27807,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78146,11 +27823,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78165,7 +27842,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78181,69 +27858,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 929.4 + Time prior to 1st pass: 929.4 + Local filesystem for scratch_dir - Time after variat. SCF: 113.7 - Time prior to 1st pass: 113.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 5.61D-08 2.72D-11 114.0 - d= 0,ls=0.0,diis 2 -152.8601129110 -2.30D-11 2.63D-08 3.93D-11 114.3 + d= 0,ls=0.0,diis 1 -152.8601127557 -1.89D+02 3.75D-08 1.60D-12 931.6 + d= 0,ls=0.0,diis 2 -152.8601127557 -1.84D-11 7.71D-09 9.69D-13 933.8 - Total DFT energy = -152.860112911028 - One electron energy = -282.494886886143 - Coulomb energy = 111.694651441742 - Exchange-Corr. energy = -18.599466412778 - Nuclear repulsion energy = 36.539588946149 + Total DFT energy = -152.860112755712 + One electron energy = -282.599897969104 + Coulomb energy = 111.747489762488 + Exchange-Corr. energy = -18.599704636025 + Nuclear repulsion energy = 36.592000086929 - Numeric. integr. density = 19.999999999532 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998505 + Total iterative time = 4.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00372299 y = 0.05884844 z = 0.00000000 + x = -0.00345490 y = 0.05683029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.708577136067 -0.561264591544 0.000000000000 - -0.561264591544 8.259110410578 0.000000000000 - 0.000000000000 0.000000000000 284.572755579119 + 283.136917349814 -0.385971983247 0.000000000000 + -0.385971983247 8.263005001728 0.000000000000 + 0.000000000000 0.000000000000 283.003126256529 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78292,571 +27970,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -78875,14 +27989,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78891,11 +28005,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78910,7 +28024,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78919,12 +28033,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -78936,39 +28050,75 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000027 0.000003 0.000000 - 2 H 1.541805 3.589551 0.000000 -0.000002 0.000011 0.000000 - 3 H 0.107190 1.081888 0.000000 -0.000028 0.000094 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000027 -0.000077 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000012 -0.000015 0.000011 - 6 H -0.778978 -3.273044 1.443065 -0.000012 -0.000015 -0.000011 - + 1 O -0.124663 2.878940 0.000000 0.000037 -0.000030 0.000000 + 2 H 1.537467 3.585504 0.000000 -0.000011 0.000014 0.000000 + 3 H 0.111400 1.072065 0.000000 -0.000025 0.000121 0.000000 + 4 O 0.111187 -2.633141 0.000000 -0.000001 -0.000101 0.000000 + 5 H -0.779235 -3.263684 -1.443226 0.000000 -0.000002 0.000000 + 6 H -0.779235 -3.263684 1.443226 0.000000 -0.000002 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06509511 1.52891173 0.00000000 - 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672268 0.57251054 0.00000000 - + 1 O 8.0000 -0.06596875 1.52346931 0.00000000 + 2 H 1.0000 0.81359244 1.89736715 0.00000000 + 3 H 1.0000 0.05895055 0.56731242 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -78977,26 +28127,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05762276 -1.39627408 0.00000000 - 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 - 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + 1 O 8.0000 0.05883738 -1.39339848 0.00000000 + 2 H 1.0000 -0.41235367 -1.72706726 -0.76372219 + 3 H 1.0000 -0.41235367 -1.72706726 0.76372219 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -79005,12 +28155,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79024,606 +28174,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -79636,7 +28186,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -79655,14 +28205,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79675,7 +28225,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79690,7 +28240,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79706,159 +28256,46 @@ task dft optimize - Time after variat. SCF: 116.0 - Time prior to 1st pass: 116.0 + Time after variat. SCF: 943.1 + Time prior to 1st pass: 943.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770590 -8.56D+01 7.80D-08 7.53D-11 116.1 - d= 0,ls=0.0,diis 2 -76.4264770590 2.57D-12 4.37D-08 1.10D-10 116.2 + d= 0,ls=0.0,diis 1 -76.4264745682 -8.56D+01 3.59D-08 2.05D-11 943.6 + d= 0,ls=0.0,diis 2 -76.4264745682 -1.11D-12 1.77D-08 9.78D-12 944.1 - Total DFT energy = -76.426477058973 - One electron energy = -123.035513216314 - Coulomb energy = 46.735175134811 - Exchange-Corr. energy = -9.292586489198 - Nuclear repulsion energy = 9.166447511728 + Total DFT energy = -76.426474568202 + One electron energy = -123.034355771811 + Coulomb energy = 46.734635655029 + Exchange-Corr. energy = -9.292516773487 + Nuclear repulsion energy = 9.165762322068 - Numeric. integr. density = 10.000000013637 + Numeric. integr. density = 10.000000012047 - Total iterative time = 0.2s + Total iterative time = 1.0s center of mass -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 + x = -0.01844483 y = 2.81736901 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 3.725205624470 -0.871504365133 0.000000000000 + -0.871504365133 2.637254779449 0.000000000000 + 0.000000000000 0.000000000000 6.362460403919 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79907,457 +28344,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -80376,14 +28363,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80396,7 +28383,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80411,7 +28398,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80420,12 +28407,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -80436,586 +28423,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000412 0.007885 -0.000000 - 2 H 1.541805 3.589551 0.000000 -0.001010 0.000016 -0.000000 - 3 H 0.107190 1.081888 0.000000 0.000598 -0.007901 0.000000 - + 1 O -0.124663 2.878940 0.000000 0.000443 0.008024 0.000000 + 2 H 1.537467 3.585504 0.000000 -0.001040 0.000053 -0.000000 + 3 H 0.111400 1.072065 0.000000 0.000597 -0.008077 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81077,7 +28500,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -81096,14 +28519,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81112,13 +28535,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81133,7 +28556,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81149,45 +28572,46 @@ task dft optimize - Time after variat. SCF: 116.8 - Time prior to 1st pass: 116.8 + Time after variat. SCF: 945.8 + Time prior to 1st pass: 945.8 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919762 -8.56D+01 1.62D-08 2.13D-13 117.2 - d= 0,ls=0.0,diis 2 -76.4265919762 3.27D-13 4.43D-09 2.25D-14 117.6 + d= 0,ls=0.0,diis 1 -76.4265903988 -8.56D+01 1.69D-08 3.10D-13 949.4 + d= 0,ls=0.0,diis 2 -76.4265903988 -1.14D-13 3.53D-09 9.39D-14 952.9 - Total DFT energy = -76.426591976163 - One electron energy = -123.037293103840 - Coulomb energy = 46.737195752407 - Exchange-Corr. energy = -9.292942136458 - Nuclear repulsion energy = 9.166447511728 + Total DFT energy = -76.426590398845 + One electron energy = -123.036168021732 + Coulomb energy = 46.736692274688 + Exchange-Corr. energy = -9.292876973869 + Nuclear repulsion energy = 9.165762322068 - Numeric. integr. density = 10.000000014630 + Numeric. integr. density = 10.000000013472 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = -0.01697146 y = 2.82727881 z = 0.00000000 + x = -0.01844483 y = 2.81736901 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.717208962833 -0.874037439782 0.000000000000 - -0.874037439782 2.644191150150 0.000000000000 - 0.000000000000 0.000000000000 6.361400112983 + 3.725205624470 -0.871504365133 0.000000000000 + -0.871504365133 2.637254779449 0.000000000000 + 0.000000000000 0.000000000000 6.362460403919 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81236,571 +28660,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -81819,14 +28679,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81835,13 +28695,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81856,7 +28716,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81865,12 +28725,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -81881,589 +28741,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000435 0.007870 -0.000000 - 2 H 1.541805 3.589551 0.000000 -0.001025 0.000023 0.000000 - 3 H 0.107190 1.081888 0.000000 0.000594 -0.007831 -0.000000 - 4 bqO 0.108891 -2.638575 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.778978 -3.273044 -1.443065 0.000000 -0.000004 0.000001 - 6 bqH -0.778978 -3.273044 1.443065 0.000000 -0.000004 -0.000001 - + 1 O -0.124663 2.878940 0.000000 0.000467 0.008007 0.000000 + 2 H 1.537467 3.585504 0.000000 -0.001055 0.000061 -0.000000 + 3 H 0.111400 1.072065 0.000000 0.000592 -0.008006 -0.000000 + 4 bqO 0.111187 -2.633141 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.779235 -3.263684 -1.443226 0.000000 -0.000004 0.000001 + 6 bqH -0.779235 -3.263684 1.443226 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.92 | + | CPU | 0.01 | 8.42 | ---------------------------------------- - | WALL | 0.01 | 0.92 | + | WALL | 0.01 | 8.42 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82525,7 +28821,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82544,14 +28840,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82564,7 +28860,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82579,7 +28875,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82595,45 +28891,46 @@ task dft optimize - Time after variat. SCF: 119.5 - Time prior to 1st pass: 119.5 + Time after variat. SCF: 967.5 + Time prior to 1st pass: 967.5 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300229 -8.56D+01 1.58D-07 1.22D-10 119.6 - d= 0,ls=0.0,diis 2 -76.4265300229 3.60D-12 5.91D-08 1.81D-10 119.7 + d= 0,ls=0.0,diis 1 -76.4265300050 -8.56D+01 1.49D-07 1.01D-10 968.1 + d= 0,ls=0.0,diis 2 -76.4265300050 1.21D-12 5.38D-08 1.38D-10 968.6 - Total DFT energy = -76.426530022889 - One electron energy = -123.077752229755 - Coulomb energy = 46.756267823821 - Exchange-Corr. energy = -9.295089845482 - Nuclear repulsion energy = 9.190044228527 + Total DFT energy = -76.426530005041 + One electron energy = -123.077631377915 + Coulomb energy = 46.756226857853 + Exchange-Corr. energy = -9.295082631230 + Nuclear repulsion energy = 9.189957146251 - Numeric. integr. density = 10.000000014521 + Numeric. integr. density = 10.000000012905 - Total iterative time = 0.2s + Total iterative time = 1.1s center of mass -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 + x = 0.01153504 y = -2.70370843 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 + 4.910100613816 -1.005032224015 0.000000000000 + -1.005032224015 5.617656343211 0.000000000000 + 0.000000000000 0.000000000000 2.130960862014 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82682,571 +28979,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -83265,14 +28998,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83285,7 +29018,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83300,7 +29033,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83309,12 +29042,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -83325,586 +29058,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.108891 -2.638575 0.000000 0.000197 0.000141 0.000000 - 2 H -0.778978 -3.273044 -1.443065 -0.000098 -0.000070 -0.001202 - 3 H -0.778978 -3.273044 1.443065 -0.000098 -0.000070 0.001202 - + 1 O 0.111187 -2.633141 0.000000 0.000181 0.000128 0.000000 + 2 H -0.779235 -3.263684 -1.443226 -0.000090 -0.000064 -0.001228 + 3 H -0.779235 -3.263684 1.443226 -0.000090 -0.000064 0.001228 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83966,7 +29135,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -83985,14 +29154,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84001,13 +29170,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84022,7 +29191,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84038,87 +29207,46 @@ task dft optimize - Time after variat. SCF: 120.3 - Time prior to 1st pass: 120.3 + Time after variat. SCF: 970.2 + Time prior to 1st pass: 970.2 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405413 -8.56D+01 4.07D-08 1.09D-12 120.7 - d= 0,ls=0.0,diis 2 -76.4266405413 -2.98D-13 1.48D-08 1.62D-13 121.1 + d= 0,ls=0.0,diis 1 -76.4266412848 -8.56D+01 3.69D-08 1.04D-12 973.8 + d= 0,ls=0.0,diis 2 -76.4266412848 -4.12D-13 1.27D-08 1.91D-13 977.3 - Total DFT energy = -76.426640541270 - One electron energy = -123.079250319948 - Coulomb energy = 46.757977332767 - Exchange-Corr. energy = -9.295411782615 - Nuclear repulsion energy = 9.190044228527 + Total DFT energy = -76.426641284824 + One electron energy = -123.079158667325 + Coulomb energy = 46.757969712183 + Exchange-Corr. energy = -9.295409475932 + Nuclear repulsion energy = 9.189957146251 - Numeric. integr. density = 10.000000015040 + Numeric. integr. density = 10.000000013770 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = 0.00952548 y = -2.70958192 z = 0.00000000 + x = 0.01153504 y = -2.70370843 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918059390680 -1.008390567118 0.000000000000 - -1.008390567118 5.608596763053 0.000000000000 - 0.000000000000 0.000000000000 2.131724186207 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 4.910100613816 -1.005032224015 0.000000000000 + -1.005032224015 5.617656343211 0.000000000000 + 0.000000000000 0.000000000000 2.130960862014 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84167,529 +29295,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -84708,14 +29314,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84724,13 +29330,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84745,7 +29351,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84754,12 +29360,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -84770,19 +29376,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123012 2.889224 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.541805 3.589551 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.107190 1.081888 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000186 0.000139 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000096 -0.000090 -0.001194 - 6 H -0.778978 -3.273044 1.443065 -0.000096 -0.000090 0.001194 - + 1 bqO -0.124663 2.878940 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537467 3.585504 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.111400 1.072065 0.000000 -0.000001 0.000021 0.000000 + 4 O 0.111187 -2.633141 0.000000 0.000169 0.000125 0.000000 + 5 H -0.779235 -3.263684 -1.443226 -0.000088 -0.000083 -0.001221 + 6 H -0.779235 -3.263684 1.443226 -0.000088 -0.000083 0.001221 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.93 | + | CPU | 0.01 | 8.56 | ---------------------------------------- - | WALL | 0.01 | 0.93 | + | WALL | 0.01 | 8.56 | ---------------------------------------- @@ -84790,25 +29396,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123012 2.889224 0.000000 0.000006 0.000007 0.000000 - 2 H 1.541805 3.589551 0.000000 0.000003 -0.000003 -0.000000 - 3 H 0.107190 1.081888 0.000000 -0.000022 0.000002 0.000000 - 4 O 0.108891 -2.638575 0.000000 0.000041 -0.000023 0.000000 - 5 H -0.778978 -3.273044 -1.443065 -0.000014 0.000009 0.000002 - 6 H -0.778978 -3.273044 1.443065 -0.000014 0.000009 -0.000002 + 1 O -0.124663 2.878940 0.000000 0.000015 -0.000023 -0.000000 + 2 H 1.537467 3.585504 0.000000 -0.000006 -0.000002 0.000000 + 3 H 0.111400 1.072065 0.000000 -0.000018 0.000029 0.000000 + 4 O 0.111187 -2.633141 0.000000 0.000015 -0.000045 0.000000 + 5 H -0.779235 -3.263684 -1.443226 -0.000003 0.000020 -0.000008 + 6 H -0.779235 -3.263684 1.443226 -0.000003 0.000020 0.000008 + + + BSSE error = 0.000115830643 + Supermolecular energy = -152.860112755712 + Corrected energy = -152.859996925070 - - BSSE error = 0.000114917189 - Supermolecular energy = -152.860112911028 - Corrected energy = -152.859997993839 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.85999799 4.0D-08 0.00001 0.00001 0.00078 0.00179 122.9 - ok ok +@ 2 -152.85999693 8.7D-08 0.00003 0.00001 0.00154 0.00299 991.9 + @@ -84816,42 +29422,37 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96878 0.00001 - 4 Stretch 4 5 0.95740 0.00000 - 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.76746 0.00001 - 7 Bend 2 1 3 105.55595 -0.00000 - 8 Bend 3 4 5 110.51550 -0.00001 - 9 Bend 3 4 6 110.51550 -0.00001 - 10 Bend 5 4 6 105.80585 -0.00000 - 11 Torsion 1 3 4 5 58.38909 -0.00001 - 12 Torsion 1 3 4 6 -58.38909 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + 1 Stretch 1 2 0.95573 -0.00001 + 2 Stretch 1 3 0.96428 -0.00003 + 3 Stretch 3 4 1.96071 0.00000 + 4 Stretch 4 5 0.95741 -0.00000 + 5 Stretch 4 6 0.95741 -0.00000 + 6 Bend 1 3 4 172.55331 0.00000 + 7 Bend 2 1 3 105.58676 0.00000 + 8 Bend 3 4 5 110.39814 -0.00002 + 9 Bend 3 4 6 110.39814 -0.00002 + 10 Bend 5 4 6 105.82184 0.00001 + 11 Torsion 1 3 4 5 58.32785 -0.00000 + 12 Torsion 1 3 4 6 -58.32785 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84901,570 +29502,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -85478,12 +29515,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85502,14 +29539,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85518,11 +29555,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85537,7 +29574,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85553,92 +29590,90 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 992.0 + Time prior to 1st pass: 992.0 + Local filesystem for scratch_dir - Time after variat. SCF: 123.1 - Time prior to 1st pass: 123.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601103212 -1.89D+02 3.14D-05 2.25D-05 123.4 - d= 0,ls=0.0,diis 2 -152.8601127325 -2.41D-06 1.20D-05 1.08D-06 123.8 - d= 0,ls=0.0,diis 3 -152.8601127420 -9.42D-09 4.04D-06 1.24D-06 124.1 - d= 0,ls=0.0,diis 4 -152.8601128436 -1.02D-07 1.13D-06 9.90D-09 124.4 - d= 0,ls=0.0,diis 5 -152.8601128448 -1.21D-09 4.28D-07 5.82D-10 124.7 - d= 0,ls=0.0,diis 6 -152.8601128449 -6.12D-11 8.53D-08 1.41D-10 125.1 + d= 0,ls=0.0,diis 1 -152.8601126048 -1.89D+02 6.04D-06 7.39D-07 994.2 + d= 0,ls=0.0,diis 2 -152.8601126822 -7.73D-08 2.65D-06 5.23D-08 996.4 + d= 0,ls=0.0,diis 3 -152.8601126821 7.58D-11 8.27D-07 6.27D-08 998.5 - Total DFT energy = -152.860112844881 - One electron energy = -282.494650541311 - Coulomb energy = 111.694705484429 - Exchange-Corr. energy = -18.599476453688 - Nuclear repulsion energy = 36.539308665689 + Total DFT energy = -152.860112682084 + One electron energy = -282.595559056487 + Coulomb energy = 111.745424834293 + Exchange-Corr. energy = -18.599708053284 + Nuclear repulsion energy = 36.589729593393 - Numeric. integr. density = 19.999999999487 - - Total iterative time = 2.0s + Numeric. integr. density = 19.999999998559 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00420578 y = 0.06035558 z = 0.00000000 + x = -0.00355775 y = 0.05709725 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.720217923480 -0.642234189980 0.000000000000 - -0.642234189980 8.253228633943 0.000000000000 - 0.000000000000 0.000000000000 284.578493201719 - - + 283.203998080152 -0.408663154639 0.000000000000 + -0.408663154639 8.261627734886 0.000000000000 + 0.000000000000 0.000000000000 283.068860571288 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - + 1 O 8.0000 -0.06589806 1.52380030 0.00000000 + 2 H 1.0000 0.81376642 1.89746965 0.00000000 + 3 H 1.0000 0.05877413 0.56761800 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -85647,26 +29682,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05680361 -1.39527414 0.00000000 - 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + 1 O 8.0000 0.05863587 -1.39338993 0.00000000 + 2 H 1.0000 -0.41228704 -1.72744107 -0.76372079 + 3 H 1.0000 -0.41228704 -1.72744107 0.76372079 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -85675,576 +29710,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86306,7 +29777,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -86325,14 +29796,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86345,7 +29816,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86360,7 +29831,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86376,616 +29847,52 @@ task dft optimize - Time after variat. SCF: 125.2 - Time prior to 1st pass: 125.2 + Time after variat. SCF: 998.5 + Time prior to 1st pass: 998.5 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148566 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264764018 -8.56D+01 1.71D-05 6.20D-06 125.3 - d= 0,ls=0.0,diis 2 -76.4264770842 -6.82D-07 2.86D-06 8.66D-08 125.4 - d= 0,ls=0.0,diis 3 -76.4264770983 -1.40D-08 7.96D-07 2.52D-09 125.5 - d= 0,ls=0.0,diis 4 -76.4264770987 -3.75D-10 1.67D-07 3.32D-10 125.6 + d= 0,ls=0.0,diis 1 -76.4264746712 -8.56D+01 2.49D-06 1.32D-07 999.1 + d= 0,ls=0.0,diis 2 -76.4264746857 -1.45D-08 4.08D-07 1.76D-09 999.6 + d= 0,ls=0.0,diis 3 -76.4264746860 -2.92D-10 1.10D-07 5.95D-11 1000.1 - Total DFT energy = -76.426477098651 - One electron energy = -123.035459072539 - Coulomb energy = 46.735139280359 - Exchange-Corr. energy = -9.292583052598 - Nuclear repulsion energy = 9.166425746127 + Total DFT energy = -76.426474685979 + One electron energy = -123.034349104353 + Coulomb energy = 46.734621898655 + Exchange-Corr. energy = -9.292515137301 + Nuclear repulsion energy = 9.165767657020 - Numeric. integr. density = 10.000000013636 + Numeric. integr. density = 10.000000012049 - Total iterative time = 0.4s + Total iterative time = 1.5s center of mass -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 + x = -0.01832644 y = 2.81796763 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - + 3.724706200514 -0.871793479792 0.000000000000 + -0.871793479792 2.637744907295 0.000000000000 + 0.000000000000 0.000000000000 6.362451107810 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87047,7 +29954,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87066,14 +29973,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87082,13 +29989,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87103,7 +30010,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87119,617 +30026,52 @@ task dft optimize - Time after variat. SCF: 125.8 - Time prior to 1st pass: 125.8 + Time after variat. SCF: 1000.1 + Time prior to 1st pass: 1000.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148566 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265912538 -8.56D+01 1.82D-05 7.44D-06 126.1 - d= 0,ls=0.0,diis 2 -76.4265920071 -7.53D-07 5.69D-06 3.11D-07 126.6 - d= 0,ls=0.0,diis 3 -76.4265920096 -2.48D-09 2.18D-06 3.80D-07 126.9 - d= 0,ls=0.0,diis 4 -76.4265920403 -3.07D-08 4.97D-07 1.45D-09 127.3 - d= 0,ls=0.0,diis 5 -76.4265920405 -1.90D-10 9.81D-08 8.28D-11 127.7 + d= 0,ls=0.0,diis 1 -76.4265904596 -8.56D+01 4.80D-06 1.82D-07 1003.7 + d= 0,ls=0.0,diis 2 -76.4265904765 -1.69D-08 1.02D-06 1.39D-08 1007.2 + d= 0,ls=0.0,diis 3 -76.4265904764 1.98D-11 4.65D-07 1.62D-08 1010.7 - Total DFT energy = -76.426592040517 - One electron energy = -123.037240168690 - Coulomb energy = 46.737161168814 - Exchange-Corr. energy = -9.292938786768 - Nuclear repulsion energy = 9.166425746127 + Total DFT energy = -76.426590476448 + One electron energy = -123.035912532003 + Coulomb energy = 46.736395115016 + Exchange-Corr. energy = -9.292840716480 + Nuclear repulsion energy = 9.165767657020 - Numeric. integr. density = 10.000000014630 + Numeric. integr. density = 10.000000013475 - Total iterative time = 1.9s + Total iterative time = 10.6s center of mass -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 + x = -0.01832644 y = 2.81796763 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - + 3.724706200514 -0.871793479792 0.000000000000 + -0.871793479792 2.637744907295 0.000000000000 + 0.000000000000 0.000000000000 6.362451107810 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87791,7 +30133,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87810,14 +30152,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87830,7 +30172,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87845,7 +30187,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87861,617 +30203,53 @@ task dft optimize - Time after variat. SCF: 127.8 - Time prior to 1st pass: 127.8 + Time after variat. SCF: 1010.7 + Time prior to 1st pass: 1010.7 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265284701 -8.56D+01 3.60D-05 1.47D-05 127.9 - d= 0,ls=0.0,diis 2 -76.4265299838 -1.51D-06 4.38D-06 2.46D-07 128.0 - d= 0,ls=0.0,diis 3 -76.4265300178 -3.40D-08 2.10D-06 8.00D-09 128.1 - d= 0,ls=0.0,diis 4 -76.4265300194 -1.57D-09 8.20D-07 8.48D-10 128.2 - d= 0,ls=0.0,diis 5 -76.4265300195 -1.35D-10 1.89D-07 3.67D-11 128.3 + d= 0,ls=0.0,diis 1 -76.4265299527 -8.56D+01 6.96D-06 5.49D-07 1011.3 + d= 0,ls=0.0,diis 2 -76.4265300093 -5.66D-08 8.48D-07 9.21D-09 1011.8 + d= 0,ls=0.0,diis 3 -76.4265300105 -1.27D-09 4.09D-07 3.00D-10 1012.3 + d= 0,ls=0.0,diis 4 -76.4265300106 -5.93D-11 1.60D-07 3.17D-11 1012.8 - Total DFT energy = -76.426530019526 - One electron energy = -123.077743738555 - Coulomb energy = 46.756252580931 - Exchange-Corr. energy = -9.295087939310 - Nuclear repulsion energy = 9.190049077408 + Total DFT energy = -76.426530010595 + One electron energy = -123.077604258755 + Coulomb energy = 46.756198364155 + Exchange-Corr. energy = -9.295079219461 + Nuclear repulsion energy = 9.189955103465 - Numeric. integr. density = 10.000000014521 + Numeric. integr. density = 10.000000012909 - Total iterative time = 0.5s + Total iterative time = 2.1s center of mass -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 + x = 0.01121095 y = -2.70377313 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - + 4.911717253516 -1.005611351187 0.000000000000 + -1.005611351187 5.616026101921 0.000000000000 + 0.000000000000 0.000000000000 2.130978111687 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88533,7 +30311,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -88552,14 +30330,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88568,13 +30346,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88589,7 +30367,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88605,687 +30383,116 @@ task dft optimize - Time after variat. SCF: 128.4 - Time prior to 1st pass: 128.5 + Time after variat. SCF: 1012.9 + Time prior to 1st pass: 1012.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266386117 -8.56D+01 2.60D-05 1.53D-05 128.8 - d= 0,ls=0.0,diis 2 -76.4266403156 -1.70D-06 1.03D-05 6.65D-07 129.2 - d= 0,ls=0.0,diis 3 -76.4266403307 -1.50D-08 3.36D-06 7.09D-07 129.6 - d= 0,ls=0.0,diis 4 -76.4266403884 -5.77D-08 1.16D-06 7.38D-09 130.0 - d= 0,ls=0.0,diis 5 -76.4266403894 -1.00D-09 4.37D-07 3.55D-10 130.4 - d= 0,ls=0.0,diis 6 -76.4266403895 -5.88D-11 1.01D-07 4.10D-12 130.8 + d= 0,ls=0.0,diis 1 -76.4266411700 -8.56D+01 4.93D-06 5.59D-07 1016.5 + d= 0,ls=0.0,diis 2 -76.4266412311 -6.10D-08 2.46D-06 3.83D-08 1020.0 + d= 0,ls=0.0,diis 3 -76.4266412314 -3.26D-10 7.80D-07 4.22D-08 1023.5 - Total DFT energy = -76.426640389457 - One electron energy = -123.079254539303 - Coulomb energy = 46.757976517202 - Exchange-Corr. energy = -9.295411444764 - Nuclear repulsion energy = 9.190049077408 + Total DFT energy = -76.426641231377 + One electron energy = -123.079579977383 + Coulomb energy = 46.758451905577 + Exchange-Corr. energy = -9.295468263036 + Nuclear repulsion energy = 9.189955103465 - Numeric. integr. density = 10.000000015117 + Numeric. integr. density = 10.000000013777 - Total iterative time = 2.3s + Total iterative time = 10.6s center of mass -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 + x = 0.01121095 y = -2.70377313 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 + 4.911717253516 -1.005611351187 0.000000000000 + -1.005611351187 5.616026101921 0.000000000000 + 0.000000000000 0.000000000000 2.130978111687 - BSSE error = 0.000114941866 - Supermolecular energy = -152.860112844881 - Corrected energy = -152.859997903015 + BSSE error = 0.000115790469 + Supermolecular energy = -152.860112682084 + Corrected energy = -152.859996891616 Line search: - step= 1.00 grad=-8.3D-08 hess= 1.7D-07 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.8D-08 hess= 6.1D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - 4 O 8.0000 0.05680361 -1.39527414 0.00000000 - 5 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 6 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + 1 O 8.0000 -0.06589806 1.52380030 0.00000000 + 2 H 1.0000 0.81376642 1.89746965 0.00000000 + 3 H 1.0000 0.05877413 0.56761800 0.00000000 + 4 O 8.0000 0.05863587 -1.39338993 0.00000000 + 5 H 1.0000 -0.41228704 -1.72744107 -0.76372079 + 6 H 1.0000 -0.41228704 -1.72744107 0.76372079 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5393086657 + Effective nuclear repulsion energy (a.u.) 36.5897295934 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0300476342 0.1558978000 0.0000000000 - + -0.0191448601 0.1010785910 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89348,12 +30555,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -89372,14 +30579,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89388,11 +30595,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89407,7 +30614,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89423,113 +30630,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1023.5 + Time prior to 1st pass: 1023.5 + Local filesystem for scratch_dir - Time after variat. SCF: 131.1 - Time prior to 1st pass: 131.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128449 -1.89D+02 5.08D-08 5.21D-12 131.4 - d= 0,ls=0.0,diis 2 -152.8601128449 2.64D-12 1.13D-08 6.23D-12 131.7 + d= 0,ls=0.0,diis 1 -152.8601126872 -1.89D+02 2.51D-07 2.02D-10 1025.7 + d= 0,ls=0.0,diis 2 -152.8601126872 -7.36D-11 4.58D-08 2.28D-10 1027.9 - Total DFT energy = -152.860112844894 - One electron energy = -282.494625549782 - Coulomb energy = 111.694677082867 - Exchange-Corr. energy = -18.599473043669 - Nuclear repulsion energy = 36.539308665689 + Total DFT energy = -152.860112687245 + One electron energy = -282.595421870481 + Coulomb energy = 111.745271061186 + Exchange-Corr. energy = -18.599691471344 + Nuclear repulsion energy = 36.589729593393 - Numeric. integr. density = 19.999999999487 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998558 + Total iterative time = 4.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00420578 y = 0.06035558 z = 0.00000000 + x = -0.00355775 y = 0.05709725 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.720217923480 -0.642234189980 0.000000000000 - -0.642234189980 8.253228633943 0.000000000000 - 0.000000000000 0.000000000000 284.578493201719 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 283.203998080152 -0.408663154639 0.000000000000 + -0.408663154639 8.261627734886 0.000000000000 + 0.000000000000 0.000000000000 283.068860571288 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89573,532 +30737,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -90117,14 +30761,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90133,11 +30777,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90152,7 +30796,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90161,12 +30805,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -90178,39 +30822,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000022 0.000005 0.000000 - 2 H 1.543483 3.588232 0.000000 0.000004 0.000010 0.000000 - 3 H 0.104438 1.083219 0.000000 -0.000027 0.000088 0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000031 -0.000057 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000015 -0.000023 0.000012 - 6 H -0.777860 -3.274861 1.443067 -0.000015 -0.000023 -0.000012 - + 1 O -0.124529 2.879565 0.000000 0.000033 -0.000032 0.000000 + 2 H 1.537796 3.585698 0.000000 -0.000006 0.000017 0.000000 + 3 H 0.111067 1.072642 0.000000 -0.000025 0.000128 0.000000 + 4 O 0.110806 -2.633125 0.000000 -0.000000 -0.000103 0.000000 + 5 H -0.779110 -3.264390 -1.443223 -0.000001 -0.000005 -0.000000 + 6 H -0.779110 -3.264390 1.443223 -0.000001 -0.000005 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.96 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.96 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06489001 1.52982867 0.00000000 - 2 H 1.0000 0.81677606 1.89881069 0.00000000 - 3 H 1.0000 0.05526615 0.57321467 0.00000000 - + 1 O 8.0000 -0.06589806 1.52380030 0.00000000 + 2 H 1.0000 0.81376642 1.89746965 0.00000000 + 3 H 1.0000 0.05877413 0.56761800 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -90219,26 +30863,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05680361 -1.39527414 0.00000000 - 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 - 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + 1 O 8.0000 0.05863587 -1.39338993 0.00000000 + 2 H 1.0000 -0.41228704 -1.72744107 -0.76372079 + 3 H 1.0000 -0.41228704 -1.72744107 0.76372079 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -90247,576 +30891,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90878,7 +30958,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -90897,14 +30977,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90917,7 +30997,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90932,7 +31012,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90948,55 +31028,46 @@ task dft optimize - Time after variat. SCF: 133.4 - Time prior to 1st pass: 133.4 + Time after variat. SCF: 1037.1 + Time prior to 1st pass: 1037.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770987 -8.56D+01 7.41D-08 6.39D-11 133.5 - d= 0,ls=0.0,diis 2 -76.4264770987 3.33D-12 4.11D-08 1.01D-10 133.6 + d= 0,ls=0.0,diis 1 -76.4264746860 -8.56D+01 4.93D-08 2.89D-11 1037.6 + d= 0,ls=0.0,diis 2 -76.4264746860 5.12D-13 2.69D-08 4.11D-11 1038.1 - Total DFT energy = -76.426477098677 - One electron energy = -123.035461577556 - Coulomb energy = 46.735142143860 - Exchange-Corr. energy = -9.292583411108 - Nuclear repulsion energy = 9.166425746127 + Total DFT energy = -76.426474685985 + One electron energy = -123.034345671825 + Coulomb energy = 46.734617987980 + Exchange-Corr. energy = -9.292514659160 + Nuclear repulsion energy = 9.165767657020 - Numeric. integr. density = 10.000000013636 + Numeric. integr. density = 10.000000012049 - Total iterative time = 0.2s + Total iterative time = 1.0s center of mass -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 + x = -0.01832644 y = 2.81796763 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: + 3.724706200514 -0.871793479792 0.000000000000 + -0.871793479792 2.637744907295 0.000000000000 + 0.000000000000 0.000000000000 6.362451107810 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91045,561 +31116,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -91618,14 +31135,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91638,7 +31155,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91653,7 +31170,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91662,12 +31179,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -91678,2034 +31195,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000413 0.007890 -0.000000 - 2 H 1.543483 3.588232 0.000000 -0.001005 0.000011 -0.000000 - 3 H 0.104438 1.083219 0.000000 0.000592 -0.007901 0.000000 - + 1 O -0.124529 2.879565 0.000000 0.000440 0.008015 -0.000000 + 2 H 1.537796 3.585698 0.000000 -0.001035 0.000055 -0.000000 + 3 H 0.111067 1.072642 0.000000 0.000594 -0.008070 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 134.1 - Time prior to 1st pass: 134.2 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920405 -8.56D+01 2.49D-08 5.08D-13 134.5 - d= 0,ls=0.0,diis 2 -76.4265920405 4.26D-14 6.72D-09 5.25D-14 134.9 - - - Total DFT energy = -76.426592040525 - One electron energy = -123.037242186542 - Coulomb energy = 46.737163534772 - Exchange-Corr. energy = -9.292939134883 - Nuclear repulsion energy = 9.166425746127 - - Numeric. integr. density = 10.000000014630 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01668740 y = 2.82881829 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713943389994 -0.875704015402 0.000000000000 - -0.875704015402 2.647469785551 0.000000000000 - 0.000000000000 0.000000000000 6.361413175545 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000435 0.007875 -0.000000 - 2 H 1.543483 3.588232 0.000000 -0.001020 0.000018 0.000000 - 3 H 0.104438 1.083219 0.000000 0.000589 -0.007831 -0.000000 - 4 bqO 0.107343 -2.636686 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777860 -3.274861 -1.443067 0.000000 -0.000004 0.000001 - 6 bqH -0.777860 -3.274861 1.443067 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93767,12 +31272,12 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -93781,19 +31286,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93801,12 +31306,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93821,7 +31328,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93837,135 +31344,46 @@ task dft optimize - Time after variat. SCF: 136.9 - Time prior to 1st pass: 136.9 + Time after variat. SCF: 1039.7 + Time prior to 1st pass: 1039.7 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300195 -8.56D+01 7.78D-08 2.76D-11 137.0 - d= 0,ls=0.0,diis 2 -76.4265300195 6.11D-13 2.83D-08 4.39D-11 137.1 + d= 0,ls=0.0,diis 1 -76.4265904778 -8.56D+01 8.29D-08 2.02D-11 1043.3 + d= 0,ls=0.0,diis 2 -76.4265904778 -2.06D-12 1.69D-08 1.64D-11 1046.8 - Total DFT energy = -76.426530019529 - One electron energy = -123.077747282463 - Coulomb energy = 46.756256615714 - Exchange-Corr. energy = -9.295088430189 - Nuclear repulsion energy = 9.190049077408 + Total DFT energy = -76.426590477765 + One electron energy = -123.036168711549 + Coulomb energy = 46.736686907314 + Exchange-Corr. energy = -9.292876330550 + Nuclear repulsion energy = 9.165767657020 - Numeric. integr. density = 10.000000014521 + Numeric. integr. density = 10.000000013476 - Total iterative time = 0.2s + Total iterative time = 7.1s center of mass -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 + x = -0.01832644 y = 2.81796763 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 3.724706200514 -0.871793479792 0.000000000000 + -0.871793479792 2.637744907295 0.000000000000 + 0.000000000000 0.000000000000 6.362451107810 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94014,486 +31432,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -94502,19 +31446,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94522,12 +31466,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94542,7 +31488,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94551,12 +31497,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -94567,586 +31513,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.107343 -2.636686 0.000000 0.000195 0.000141 0.000000 - 2 H -0.777860 -3.274861 -1.443067 -0.000097 -0.000070 -0.001202 - 3 H -0.777860 -3.274861 1.443067 -0.000097 -0.000070 0.001202 - + 1 O -0.124529 2.879565 0.000000 0.000464 0.007997 0.000000 + 2 H 1.537796 3.585698 0.000000 -0.001049 0.000063 -0.000000 + 3 H 0.111067 1.072642 0.000000 0.000589 -0.007999 -0.000000 + 4 bqO 0.110806 -2.633125 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.779110 -3.264390 -1.443223 0.000000 -0.000004 0.000001 + 6 bqH -0.779110 -3.264390 1.443223 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.01 | 8.42 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.01 | 8.42 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95208,12 +31593,12 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 6 + No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -95222,19 +31607,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 + AO basis - number of functions: 92 + number of shells: 32 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95242,14 +31627,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 Grid pruning is: on - Number of quadrature shells: 600 + Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95264,7 +31647,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95280,45 +31663,189 @@ task dft optimize - Time after variat. SCF: 137.6 - Time prior to 1st pass: 137.6 + Time after variat. SCF: 1061.4 + Time prior to 1st pass: 1061.4 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148545 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403895 -8.56D+01 1.14D-08 1.03D-13 138.0 - d= 0,ls=0.0,diis 2 -76.4266403895 -1.14D-13 4.17D-09 1.11D-14 138.4 + d= 0,ls=0.0,diis 1 -76.4265300106 -8.56D+01 3.65D-08 1.16D-12 1061.9 + d= 0,ls=0.0,diis 2 -76.4265300106 -5.12D-13 7.69D-09 1.17D-12 1062.5 - Total DFT energy = -76.426640389458 - One electron energy = -123.079255050289 - Coulomb energy = 46.757977085565 - Exchange-Corr. energy = -9.295411502142 - Nuclear repulsion energy = 9.190049077408 + Total DFT energy = -76.426530010601 + One electron energy = -123.077605000765 + Coulomb energy = 46.756199209467 + Exchange-Corr. energy = -9.295079322767 + Nuclear repulsion energy = 9.189955103465 - Numeric. integr. density = 10.000000015117 + Numeric. integr. density = 10.000000012909 - Total iterative time = 0.8s + Total iterative time = 1.1s center of mass -------------- - x = 0.00827584 y = -2.70810713 z = 0.00000000 + x = 0.01121095 y = -2.70377313 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513946588 -1.011236374246 0.000000000000 - -1.011236374246 5.600147087790 0.000000000000 - 0.000000000000 0.000000000000 2.131707678674 + 4.911717253516 -1.005611351187 0.000000000000 + -1.005611351187 5.616026101921 0.000000000000 + 0.000000000000 0.000000000000 2.130978111687 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.110806 -2.633125 0.000000 0.000181 0.000129 0.000000 + 2 H -0.779110 -3.264390 -1.443223 -0.000091 -0.000064 -0.001227 + 3 H -0.779110 -3.264390 1.443223 -0.000091 -0.000064 0.001227 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95368,570 +31895,19 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -95950,14 +31926,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95966,13 +31942,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95987,7 +31963,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95997,11 +31973,171 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 + Forcing the number of linearly dependent vectors to be 0 + Loading old vectors from job with title : + + + + Time after variat. SCF: 1064.1 + Time prior to 1st pass: 1064.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148545 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266412348 -8.56D+01 2.55D-07 2.17D-10 1067.7 + d= 0,ls=0.0,diis 2 -76.4266412348 -1.70D-11 5.84D-08 2.46D-10 1071.2 + + + Total DFT energy = -76.426641234844 + One electron energy = -123.079183967759 + Coulomb energy = 46.758000892103 + Exchange-Corr. energy = -9.295413262654 + Nuclear repulsion energy = 9.189955103465 + + Numeric. integr. density = 10.000000013777 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01121095 y = -2.70377313 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.911717253516 -1.005611351187 0.000000000000 + -1.005611351187 5.616026101921 0.000000000000 + 0.000000000000 0.000000000000 2.130978111687 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -96012,19 +32148,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.122624 2.890957 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543483 3.588232 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.104438 1.083219 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000185 0.000139 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000096 -0.000090 -0.001194 - 6 H -0.777860 -3.274861 1.443067 -0.000096 -0.000090 0.001194 - + 1 bqO -0.124529 2.879565 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537796 3.585698 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.111067 1.072642 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110806 -2.633125 0.000000 0.000170 0.000126 0.000000 + 5 H -0.779110 -3.264390 -1.443223 -0.000088 -0.000083 -0.001221 + 6 H -0.779110 -3.264390 1.443223 -0.000088 -0.000083 0.001221 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.94 | + | CPU | 0.01 | 8.54 | ---------------------------------------- - | WALL | 0.01 | 0.94 | + | WALL | 0.01 | 8.54 | ---------------------------------------- @@ -96032,24 +32168,2795 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122624 2.890957 0.000000 0.000002 0.000009 0.000000 - 2 H 1.543483 3.588232 0.000000 0.000008 -0.000005 -0.000000 - 3 H 0.104438 1.083219 0.000000 -0.000022 -0.000004 -0.000000 - 4 O 0.107343 -2.636686 0.000000 0.000045 -0.000002 0.000000 - 5 H -0.777860 -3.274861 -1.443067 -0.000017 0.000001 0.000003 - 6 H -0.777860 -3.274861 1.443067 -0.000017 0.000001 -0.000003 + 1 O -0.124529 2.879565 0.000000 0.000011 -0.000026 -0.000000 + 2 H 1.537796 3.585698 0.000000 -0.000001 0.000001 0.000000 + 3 H 0.111067 1.072642 0.000000 -0.000018 0.000036 0.000000 + 4 O 0.110806 -2.633125 0.000000 0.000016 -0.000047 0.000000 + 5 H -0.779110 -3.264390 -1.443223 -0.000003 0.000018 -0.000008 + 6 H -0.779110 -3.264390 1.443223 -0.000003 0.000018 0.000008 + + + BSSE error = 0.000115791781 + Supermolecular energy = -152.860112687245 + Corrected energy = -152.859996895465 - - BSSE error = 0.000114941848 - Supermolecular energy = -152.860112844894 - Corrected energy = -152.859997903046 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.85999790 9.1D-08 0.00002 0.00001 0.00134 0.00275 140.3 +@ 3 -152.85999690 3.0D-08 0.00003 0.00001 0.00035 0.00071 1085.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00003 + 3 Stretch 3 4 1.96101 0.00001 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.56734 0.00000 + 7 Bend 2 1 3 105.58649 0.00000 + 8 Bend 3 4 5 110.42293 -0.00002 + 9 Bend 3 4 6 110.42293 -0.00002 + 10 Bend 5 4 6 105.82152 0.00001 + 11 Torsion 1 3 4 5 58.34261 -0.00000 + 12 Torsion 1 3 4 6 -58.34261 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1085.8 + Time prior to 1st pass: 1085.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148545 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126552 -1.89D+02 3.41D-06 2.99D-07 1088.0 + d= 0,ls=0.0,diis 2 -152.8601126865 -3.12D-08 1.48D-06 1.53D-08 1090.1 + d= 0,ls=0.0,diis 3 -152.8601126866 -1.12D-10 5.10D-07 1.76D-08 1092.3 + + + Total DFT energy = -152.860112686569 + One electron energy = -282.595525363146 + Coulomb energy = 111.745444913715 + Exchange-Corr. energy = -18.599714599945 + Nuclear repulsion energy = 36.589682362806 + + Numeric. integr. density = 19.999999998568 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00363532 y = 0.05726801 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206394189824 -0.421495265168 0.000000000000 + -0.421495265168 8.260591579510 0.000000000000 + 0.000000000000 0.000000000000 283.070221377804 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06586919 1.52390234 0.00000000 + 2 H 1.0000 0.81384204 1.89745297 0.00000000 + 3 H 1.0000 0.05867984 0.56770266 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05850834 -1.39327478 0.00000000 + 2 H 1.0000 -0.41222838 -1.72758365 -0.76372075 + 3 H 1.0000 -0.41222838 -1.72758365 0.76372075 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1092.3 + Time prior to 1st pass: 1092.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148525 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746598 -8.56D+01 1.25D-06 3.34D-08 1092.8 + d= 0,ls=0.0,diis 2 -76.4264746635 -3.69D-09 2.15D-07 4.92D-10 1093.3 + d= 0,ls=0.0,diis 3 -76.4264746636 -7.76D-11 6.32D-08 2.21D-11 1093.8 + + + Total DFT energy = -76.426474663558 + One electron energy = -123.034372255303 + Coulomb energy = 46.734636248389 + Exchange-Corr. energy = -9.292516916780 + Nuclear repulsion energy = 9.165778260136 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01827997 y = 2.81814607 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724474592942 -0.871915063126 0.000000000000 + -0.871915063126 2.637961406849 0.000000000000 + 0.000000000000 0.000000000000 6.362435999791 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1093.9 + Time prior to 1st pass: 1093.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148525 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904510 -8.56D+01 1.91D-06 4.36D-08 1097.5 + d= 0,ls=0.0,diis 2 -76.4265904554 -4.36D-09 4.98D-07 2.31D-09 1101.0 + d= 0,ls=0.0,diis 3 -76.4265904554 1.72D-12 1.88D-07 2.87D-09 1104.5 + + + Total DFT energy = -76.426590455377 + One electron energy = -123.036084008253 + Coulomb energy = 46.736578427839 + Exchange-Corr. energy = -9.292863135099 + Nuclear repulsion energy = 9.165778260136 + + Numeric. integr. density = 10.000000013475 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01827997 y = 2.81814607 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724474592942 -0.871915063126 0.000000000000 + -0.871915063126 2.637961406849 0.000000000000 + 0.000000000000 0.000000000000 6.362435999791 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1104.5 + Time prior to 1st pass: 1104.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299850 -8.56D+01 4.74D-06 2.55D-07 1105.0 + d= 0,ls=0.0,diis 2 -76.4265300113 -2.62D-08 5.77D-07 4.26D-09 1105.5 + d= 0,ls=0.0,diis 3 -76.4265300118 -5.89D-10 2.77D-07 1.45D-10 1106.1 + + + Total DFT energy = -76.426530011848 + One electron energy = -123.077624401626 + Coulomb energy = 46.756203989427 + Exchange-Corr. energy = -9.295079849847 + Nuclear repulsion energy = 9.189970250198 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.01100933 y = -2.70361004 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.912817956081 -1.005989293629 0.000000000000 + -1.005989293629 5.614904877173 0.000000000000 + 0.000000000000 0.000000000000 2.130958441724 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1106.1 + Time prior to 1st pass: 1106.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411878 -8.56D+01 3.20D-06 2.58D-07 1109.7 + d= 0,ls=0.0,diis 2 -76.4266412152 -2.74D-08 1.39D-06 1.18D-08 1113.2 + d= 0,ls=0.0,diis 3 -76.4266412154 -2.06D-10 4.56D-07 1.29D-08 1116.7 + + + Total DFT energy = -76.426641215368 + One electron energy = -123.079414818320 + Coulomb energy = 46.758246482669 + Exchange-Corr. energy = -9.295443129915 + Nuclear repulsion energy = 9.189970250198 + + Numeric. integr. density = 10.000000013782 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.01100933 y = -2.70361004 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.912817956081 -1.005989293629 0.000000000000 + -1.005989293629 5.614904877173 0.000000000000 + 0.000000000000 0.000000000000 2.130958441724 + + BSSE error = 0.000115791819 + Supermolecular energy = -152.860112686569 + Corrected energy = -152.859996894751 + + Line search: + step= 1.00 grad=-2.0D-08 hess= 2.1D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06586919 1.52390234 0.00000000 + 2 H 1.0000 0.81384204 1.89745297 0.00000000 + 3 H 1.0000 0.05867984 0.56770266 0.00000000 + 4 O 8.0000 0.05850834 -1.39327478 0.00000000 + 5 H 1.0000 -0.41222838 -1.72758365 -0.76372075 + 6 H 1.0000 -0.41222838 -1.72758365 0.76372075 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5896823628 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0204499738 0.1039515437 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1116.7 + Time prior to 1st pass: 1116.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126880 -1.89D+02 1.74D-07 1.27D-10 1118.9 + d= 0,ls=0.0,diis 2 -152.8601126880 -1.98D-11 4.12D-08 1.66D-10 1121.1 + + + Total DFT energy = -152.860112688019 + One electron energy = -282.595379652790 + Coulomb energy = 111.745280182240 + Exchange-Corr. energy = -18.599695580275 + Nuclear repulsion energy = 36.589682362806 + + Numeric. integr. density = 19.999999998568 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00363532 y = 0.05726801 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206394189824 -0.421495265168 0.000000000000 + -0.421495265168 8.260591579510 0.000000000000 + 0.000000000000 0.000000000000 283.070221377804 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124475 2.879758 0.000000 0.000035 -0.000030 0.000000 + 2 H 1.537938 3.585666 0.000000 -0.000009 0.000016 0.000000 + 3 H 0.110889 1.072802 0.000000 -0.000023 0.000126 0.000000 + 4 O 0.110565 -2.632908 0.000000 -0.000002 -0.000101 0.000000 + 5 H -0.778999 -3.264660 -1.443223 -0.000000 -0.000006 0.000001 + 6 H -0.778999 -3.264660 1.443223 -0.000000 -0.000006 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06586919 1.52390234 0.00000000 + 2 H 1.0000 0.81384204 1.89745297 0.00000000 + 3 H 1.0000 0.05867984 0.56770266 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05850834 -1.39327478 0.00000000 + 2 H 1.0000 -0.41222838 -1.72758365 -0.76372075 + 3 H 1.0000 -0.41222838 -1.72758365 0.76372075 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1130.3 + Time prior to 1st pass: 1130.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746636 -8.56D+01 2.29D-08 5.74D-12 1130.8 + d= 0,ls=0.0,diis 2 -76.4264746636 2.56D-13 1.19D-08 7.57D-12 1131.3 + + + Total DFT energy = -76.426474663560 + One electron energy = -123.034371299026 + Coulomb energy = 46.734635159118 + Exchange-Corr. energy = -9.292516783788 + Nuclear repulsion energy = 9.165778260136 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01827997 y = 2.81814607 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724474592942 -0.871915063126 0.000000000000 + -0.871915063126 2.637961406849 0.000000000000 + 0.000000000000 0.000000000000 6.362435999791 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124475 2.879758 0.000000 0.000444 0.008018 0.000000 + 2 H 1.537938 3.585666 0.000000 -0.001038 0.000054 -0.000000 + 3 H 0.110889 1.072802 0.000000 0.000594 -0.008072 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1133.0 + Time prior to 1st pass: 1133.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904556 -8.56D+01 4.30D-08 6.76D-12 1136.6 + d= 0,ls=0.0,diis 2 -76.4265904556 -6.54D-13 9.82D-09 6.84D-12 1140.1 + + + Total DFT energy = -76.426590455609 + One electron energy = -123.036189646976 + Coulomb energy = 46.736698749133 + Exchange-Corr. energy = -9.292877817902 + Nuclear repulsion energy = 9.165778260136 + + Numeric. integr. density = 10.000000013475 + + Total iterative time = 7.2s + + + + center of mass + -------------- + x = -0.01827997 y = 2.81814607 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724474592942 -0.871915063126 0.000000000000 + -0.871915063126 2.637961406849 0.000000000000 + 0.000000000000 0.000000000000 6.362435999791 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124475 2.879758 0.000000 0.000468 0.008000 0.000000 + 2 H 1.537938 3.585666 0.000000 -0.001052 0.000062 -0.000000 + 3 H 0.110889 1.072802 0.000000 0.000589 -0.008000 -0.000000 + 4 bqO 0.110565 -2.632908 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778999 -3.264660 -1.443223 0.000000 -0.000004 0.000001 + 6 bqH -0.778999 -3.264660 1.443223 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.41 | + ---------------------------------------- + | WALL | 0.01 | 8.41 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1154.7 + Time prior to 1st pass: 1154.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300119 -8.56D+01 9.58D-08 2.17D-11 1155.3 + d= 0,ls=0.0,diis 2 -76.4265300119 -2.26D-12 2.80D-08 1.29D-11 1155.8 + + + Total DFT energy = -76.426530011877 + One electron energy = -123.077622783703 + Coulomb energy = 46.756202147591 + Exchange-Corr. energy = -9.295079625964 + Nuclear repulsion energy = 9.189970250198 + + Numeric. integr. density = 10.000000012909 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.01100933 y = -2.70361004 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.912817956081 -1.005989293629 0.000000000000 + -1.005989293629 5.614904877173 0.000000000000 + 0.000000000000 0.000000000000 2.130958441724 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.110565 -2.632908 0.000000 0.000179 0.000127 0.000000 + 2 H -0.778999 -3.264660 -1.443223 -0.000090 -0.000064 -0.001226 + 3 H -0.778999 -3.264660 1.443223 -0.000090 -0.000064 0.001226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1157.4 + Time prior to 1st pass: 1157.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148515 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266412164 -8.56D+01 1.85D-07 1.10D-10 1161.0 + d= 0,ls=0.0,diis 2 -76.4266412164 -4.23D-12 4.35D-08 1.39D-10 1164.5 + + + Total DFT energy = -76.426641216427 + One electron energy = -123.079203012588 + Coulomb energy = 46.758005254583 + Exchange-Corr. energy = -9.295413708620 + Nuclear repulsion energy = 9.189970250198 + + Numeric. integr. density = 10.000000013781 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01100933 y = -2.70361004 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.912817956081 -1.005989293629 0.000000000000 + -1.005989293629 5.614904877173 0.000000000000 + 0.000000000000 0.000000000000 2.130958441724 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124475 2.879758 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537938 3.585666 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110889 1.072802 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110565 -2.632908 0.000000 0.000168 0.000125 0.000000 + 5 H -0.778999 -3.264660 -1.443223 -0.000087 -0.000082 -0.001220 + 6 H -0.778999 -3.264660 1.443223 -0.000087 -0.000082 0.001220 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.55 | + ---------------------------------------- + | WALL | 0.01 | 8.55 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124475 2.879758 0.000000 0.000013 -0.000023 -0.000000 + 2 H 1.537938 3.585666 0.000000 -0.000004 -0.000000 0.000000 + 3 H 0.110889 1.072802 0.000000 -0.000017 0.000034 0.000000 + 4 O 0.110565 -2.632908 0.000000 0.000013 -0.000045 0.000000 + 5 H -0.778999 -3.264660 -1.443223 -0.000003 0.000017 -0.000007 + 6 H -0.778999 -3.264660 1.443223 -0.000003 0.000017 0.000007 + + + + BSSE error = 0.000115792049 + Supermolecular energy = -152.860112688019 + Corrected energy = -152.859996895970 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -152.85999690 -5.1D-10 0.00002 0.00001 0.00015 0.00027 1179.4 ok @@ -96058,11843 +34965,38 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00001 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96849 0.00000 - 4 Stretch 4 5 0.95740 0.00001 - 5 Stretch 4 6 0.95740 0.00001 - 6 Bend 1 3 4 172.88557 0.00002 - 7 Bend 2 1 3 105.55039 -0.00001 - 8 Bend 3 4 5 110.63123 -0.00001 - 9 Bend 3 4 6 110.63123 -0.00001 - 10 Bend 5 4 6 105.80613 -0.00001 - 11 Torsion 1 3 4 5 58.45994 -0.00001 - 12 Torsion 1 3 4 6 -58.45994 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 140.5 - Time prior to 1st pass: 140.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601123950 -1.89D+02 1.20D-05 3.78D-06 140.8 - d= 0,ls=0.0,diis 2 -152.8601127867 -3.92D-07 5.22D-06 1.92D-07 141.2 - d= 0,ls=0.0,diis 3 -152.8601127881 -1.39D-09 1.82D-06 2.22D-07 141.5 - d= 0,ls=0.0,diis 4 -152.8601128062 -1.81D-08 4.86D-07 1.57D-09 141.8 - d= 0,ls=0.0,diis 5 -152.8601128064 -2.04D-10 1.76D-07 1.31D-10 142.2 - - - Total DFT energy = -152.860112806442 - One electron energy = -282.494837504768 - Coulomb energy = 111.694861820966 - Exchange-Corr. energy = -18.599486914680 - Nuclear repulsion energy = 36.539349792041 - - Numeric. integr. density = 19.999999998711 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00450537 y = 0.06094516 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724014970157 -0.690221585323 0.000000000000 - -0.690221585323 8.249423138125 0.000000000000 - 0.000000000000 0.000000000000 284.578411725384 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05632168 -1.39486102 0.00000000 - 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 142.4 - Time prior to 1st pass: 142.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771337 -8.56D+01 3.96D-06 3.35D-07 142.5 - d= 0,ls=0.0,diis 2 -76.4264771706 -3.68D-08 6.68D-07 4.71D-09 142.6 - d= 0,ls=0.0,diis 3 -76.4264771713 -7.53D-10 1.92D-07 2.39D-10 142.7 - - - Total DFT energy = -76.426477171327 - One electron energy = -123.035493480255 - Coulomb energy = 46.735129743326 - Exchange-Corr. energy = -9.292581939907 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000013631 - - Total iterative time = 0.3s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 142.8 - Time prior to 1st pass: 142.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920673 -8.56D+01 6.72D-06 4.52D-07 143.2 - d= 0,ls=0.0,diis 2 -76.4265921121 -4.48D-08 1.63D-06 2.53D-08 143.6 - d= 0,ls=0.0,diis 3 -76.4265921121 7.17D-11 6.13D-07 3.16D-08 144.0 - - - Total DFT energy = -76.426592112068 - One electron energy = -123.036948314789 - Coulomb energy = 46.736780048288 - Exchange-Corr. energy = -9.292892351076 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000014633 - - Total iterative time = 1.2s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 144.1 - Time prior to 1st pass: 144.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296644 -8.56D+01 1.71D-05 3.33D-06 144.2 - d= 0,ls=0.0,diis 2 -76.4265300071 -3.43D-07 2.09D-06 5.58D-08 144.3 - d= 0,ls=0.0,diis 3 -76.4265300148 -7.69D-09 1.00D-06 2.10D-09 144.5 - d= 0,ls=0.0,diis 4 -76.4265300152 -3.54D-10 3.31D-07 4.69D-10 144.6 - - - Total DFT energy = -76.426530015181 - One electron energy = -123.077971415872 - Coulomb energy = 46.756384110795 - Exchange-Corr. energy = -9.295103427559 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000014539 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 144.7 - Time prior to 1st pass: 144.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266399437 -8.56D+01 1.15D-05 3.37D-06 145.1 - d= 0,ls=0.0,diis 2 -76.4266402977 -3.54D-07 4.88D-06 1.50D-07 145.5 - d= 0,ls=0.0,diis 3 -76.4266403004 -2.64D-09 1.62D-06 1.65D-07 145.8 - d= 0,ls=0.0,diis 4 -76.4266403138 -1.34D-08 5.38D-07 1.44D-09 146.2 - d= 0,ls=0.0,diis 5 -76.4266403140 -2.04D-10 2.00D-07 7.50D-11 146.6 - - - Total DFT energy = -76.426640313959 - One electron energy = -123.079457150878 - Coulomb energy = 46.758079493419 - Exchange-Corr. energy = -9.295423373954 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000015144 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - BSSE error = 0.000114940741 - Supermolecular energy = -152.860112806442 - Corrected energy = -152.859997865701 - - Line search: - step= 1.00 grad=-3.8D-08 hess= 7.5D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "w2" - --------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - 4 O 8.0000 0.05632168 -1.39486102 0.00000000 - 5 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 6 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 36.5393497920 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0350879391 0.1658170570 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - - - BSSE Correction to Energy Gradient - ---------------------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 146.9 - Time prior to 1st pass: 146.9 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128064 -1.89D+02 6.31D-08 3.56D-11 147.2 - d= 0,ls=0.0,diis 2 -152.8601128065 -5.41D-11 2.67D-08 5.13D-11 147.6 - - - Total DFT energy = -152.860112806454 - One electron energy = -282.494837957099 - Coulomb energy = 111.694862473778 - Exchange-Corr. energy = -18.599487115174 - Nuclear repulsion energy = 36.539349792041 - - Numeric. integr. density = 19.999999998711 - - Total iterative time = 0.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00450537 y = 0.06094516 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.724014970157 -0.690221585323 0.000000000000 - -0.690221585323 8.249423138125 0.000000000000 - 0.000000000000 0.000000000000 284.578411725384 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000024 0.000002 0.000000 - 2 H 1.543959 3.588168 0.000000 0.000001 0.000007 0.000000 - 3 H 0.103884 1.083771 0.000000 -0.000023 0.000091 0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000014 -0.000056 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000008 -0.000022 0.000019 - 6 H -0.777461 -3.275814 1.443074 -0.000008 -0.000022 -0.000019 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.65 | - ---------------------------------------- - | WALL | 0.01 | 0.65 | - ---------------------------------------- - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06478911 1.53016541 0.00000000 - 2 H 1.0000 0.81702790 1.89877669 0.00000000 - 3 H 1.0000 0.05497299 0.57350698 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05632168 -1.39486102 0.00000000 - 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 - 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 149.3 - Time prior to 1st pass: 149.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771713 -8.56D+01 9.66D-08 1.05D-10 149.4 - d= 0,ls=0.0,diis 2 -76.4264771713 3.88D-12 5.19D-08 1.57D-10 149.5 - - - Total DFT energy = -76.426477171345 - One electron energy = -123.035489294530 - Coulomb energy = 46.735124976092 - Exchange-Corr. energy = -9.292581358416 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000013631 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000419 0.007887 -0.000000 - 2 H 1.543959 3.588168 0.000000 -0.001009 0.000009 -0.000000 - 3 H 0.103884 1.083771 0.000000 0.000589 -0.007896 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 150.1 - Time prior to 1st pass: 150.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265921146 -8.56D+01 1.29D-07 5.53D-11 150.4 - d= 0,ls=0.0,diis 2 -76.4265921146 -4.18D-12 2.74D-08 5.31D-11 150.8 - - - Total DFT energy = -76.426592114631 - One electron energy = -123.037302004154 - Coulomb energy = 46.737182897679 - Exchange-Corr. energy = -9.292941513666 - Nuclear repulsion energy = 9.166468505509 - - Numeric. integr. density = 10.000000014633 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01652244 y = 2.82941074 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.713166856227 -0.876120346848 0.000000000000 - -0.876120346848 2.648185563457 0.000000000000 - 0.000000000000 0.000000000000 6.361352419684 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000442 0.007872 -0.000000 - 2 H 1.543959 3.588168 0.000000 -0.001023 0.000015 0.000000 - 3 H 0.103884 1.083771 0.000000 0.000586 -0.007826 -0.000000 - 4 bqO 0.106433 -2.635905 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777461 -3.275814 -1.443074 0.000000 -0.000004 0.000001 - 6 bqH -0.777461 -3.275814 1.443074 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 152.7 - Time prior to 1st pass: 152.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300152 -8.56D+01 1.74D-07 1.45D-10 152.9 - d= 0,ls=0.0,diis 2 -76.4265300152 2.30D-12 6.42D-08 2.05D-10 153.0 - - - Total DFT energy = -76.426530015220 - One electron energy = -123.077965683920 - Coulomb energy = 46.756377576230 - Exchange-Corr. energy = -9.295102624984 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000014539 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.106433 -2.635905 0.000000 0.000179 0.000130 0.000000 - 2 H -0.777461 -3.275814 -1.443074 -0.000090 -0.000065 -0.001195 - 3 H -0.777461 -3.275814 1.443074 -0.000090 -0.000065 0.001195 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 153.6 - Time prior to 1st pass: 153.6 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403140 -8.56D+01 3.84D-08 9.56D-13 154.0 - d= 0,ls=0.0,diis 2 -76.4266403140 -6.25D-13 1.51D-08 1.30D-13 154.4 - - - Total DFT energy = -76.426640313972 - One electron energy = -123.079456274012 - Coulomb energy = 46.758078453867 - Exchange-Corr. energy = -9.295423211281 - Nuclear repulsion energy = 9.190160717454 - - Numeric. integr. density = 10.000000015144 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00751171 y = -2.70752042 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.930515939460 -1.012482537388 0.000000000000 - -1.012482537388 5.596035763563 0.000000000000 - 0.000000000000 0.000000000000 2.131525320125 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122434 2.891593 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543959 3.588168 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.103884 1.083771 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000169 0.000128 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000088 -0.000084 -0.001187 - 6 H -0.777461 -3.275814 1.443074 -0.000088 -0.000084 0.001187 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122434 2.891593 0.000000 0.000003 0.000005 0.000000 - 2 H 1.543959 3.588168 0.000000 0.000005 -0.000007 -0.000000 - 3 H 0.103884 1.083771 0.000000 -0.000017 -0.000000 -0.000000 - 4 O 0.106433 -2.635905 0.000000 0.000029 -0.000001 0.000000 - 5 H -0.777461 -3.275814 -1.443074 -0.000010 0.000001 0.000010 - 6 H -0.777461 -3.275814 1.443074 -0.000010 0.000001 -0.000010 - - - - BSSE error = 0.000114943286 - Supermolecular energy = -152.860112806454 - Corrected energy = -152.859997863168 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.85999786 4.0D-08 0.00001 0.00001 0.00052 0.00095 156.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 -0.00000 - 3 Stretch 3 4 1.96837 -0.00000 - 4 Stretch 4 5 0.95739 -0.00000 - 5 Stretch 4 6 0.95739 -0.00000 - 6 Bend 1 3 4 172.90364 0.00001 - 7 Bend 2 1 3 105.54996 -0.00001 - 8 Bend 3 4 5 110.69307 -0.00000 - 9 Bend 3 4 6 110.69307 -0.00000 - 10 Bend 5 4 6 105.80873 -0.00001 - 11 Torsion 1 3 4 5 58.49957 -0.00001 - 12 Torsion 1 3 4 6 -58.49957 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96098 0.00001 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.57375 0.00000 + 7 Bend 2 1 3 105.58624 0.00000 + 8 Bend 3 4 5 110.43993 -0.00001 + 9 Bend 3 4 6 110.43993 -0.00001 + 10 Bend 5 4 6 105.82177 0.00001 + 11 Torsion 1 3 4 5 58.35304 -0.00000 + 12 Torsion 1 3 4 6 -58.35304 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -107957,12 +35059,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -107981,14 +35083,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -107997,11 +35099,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -108016,7 +35118,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -108032,91 +35134,90 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1179.4 + Time prior to 1st pass: 1179.4 + Local filesystem for scratch_dir - Time after variat. SCF: 156.4 - Time prior to 1st pass: 156.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148515 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601124956 -1.89D+02 1.28D-05 2.57D-06 156.8 - d= 0,ls=0.0,diis 2 -152.8601127598 -2.64D-07 4.42D-06 1.23D-07 157.1 - d= 0,ls=0.0,diis 3 -152.8601127610 -1.20D-09 1.68D-06 1.43D-07 157.5 - d= 0,ls=0.0,diis 4 -152.8601127726 -1.16D-08 4.42D-07 7.46D-10 157.8 - d= 0,ls=0.0,diis 5 -152.8601127727 -1.09D-10 1.27D-07 1.03D-10 158.2 + d= 0,ls=0.0,diis 1 -152.8601126676 -1.89D+02 2.83D-06 2.08D-07 1181.6 + d= 0,ls=0.0,diis 2 -152.8601126893 -2.17D-08 1.24D-06 1.06D-08 1183.8 + d= 0,ls=0.0,diis 3 -152.8601126894 -7.80D-11 4.30D-07 1.22D-08 1186.0 - Total DFT energy = -152.860112772684 - One electron energy = -282.494946863087 - Coulomb energy = 111.695052900484 - Exchange-Corr. energy = -18.599485864084 - Nuclear repulsion energy = 36.539267054003 + Total DFT energy = -152.860112689396 + One electron energy = -282.595563459068 + Coulomb energy = 111.745477746998 + Exchange-Corr. energy = -18.599712420002 + Nuclear repulsion energy = 36.589685442675 - Numeric. integr. density = 19.999999999736 - - Total iterative time = 1.7s + Numeric. integr. density = 19.999999998599 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00485182 y = 0.06124119 z = 0.00000000 + x = -0.00370100 y = 0.05740974 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.724462069002 -0.743494467819 0.000000000000 - -0.743494467819 8.245136452862 0.000000000000 - 0.000000000000 0.000000000000 284.573900253037 - - + 283.206152466919 -0.431953921357 0.000000000000 + -0.431953921357 8.259762876657 0.000000000000 + 0.000000000000 0.000000000000 283.069130737631 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - + 1 O 8.0000 -0.06584727 1.52398083 0.00000000 + 2 H 1.0000 0.81390636 1.89743636 0.00000000 + 3 H 1.0000 0.05859957 0.56776676 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -108125,26 +35226,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05579396 -1.39461145 0.00000000 - 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 - + 1 O 8.0000 0.05840288 -1.39317301 0.00000000 + 2 H 1.0000 -0.41217864 -1.72769753 -0.76372167 + 3 H 1.0000 -0.41217864 -1.72769753 0.76372167 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -108153,30 +35254,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -108226,552 +35309,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -108784,7 +35321,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -108803,14 +35340,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -108823,7 +35360,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -108838,7 +35375,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -108854,63 +35391,52 @@ task dft optimize - Time after variat. SCF: 158.4 - Time prior to 1st pass: 158.4 + Time after variat. SCF: 1186.0 + Time prior to 1st pass: 1186.0 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148495 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514439 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770655 -8.56D+01 3.16D-06 2.08D-07 158.5 - d= 0,ls=0.0,diis 2 -76.4264770884 -2.29D-08 5.41D-07 2.90D-09 158.6 - d= 0,ls=0.0,diis 3 -76.4264770888 -4.63D-10 1.50D-07 1.57D-10 158.7 + d= 0,ls=0.0,diis 1 -76.4264746495 -8.56D+01 1.03D-06 2.27D-08 1186.5 + d= 0,ls=0.0,diis 2 -76.4264746519 -2.49D-09 1.73D-07 3.17D-10 1187.0 + d= 0,ls=0.0,diis 3 -76.4264746520 -5.10D-11 4.92D-08 1.37D-11 1187.5 - Total DFT energy = -76.426477088832 - One electron energy = -123.035505619957 - Coulomb energy = 46.735166851182 - Exchange-Corr. energy = -9.292585809931 - Nuclear repulsion energy = 9.166447489875 + Total DFT energy = -76.426474651999 + One electron energy = -123.034357033191 + Coulomb energy = 46.734634702708 + Exchange-Corr. energy = -9.292516759359 + Nuclear repulsion energy = 9.165764437843 - Numeric. integr. density = 10.000000013635 + Numeric. integr. density = 10.000000012048 - Total iterative time = 0.3s + Total iterative time = 1.5s center of mass -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 + x = -0.01824487 y = 2.81828281 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - + 3.724292304299 -0.872031338484 0.000000000000 + -0.872031338484 2.638162484224 0.000000000000 + 0.000000000000 0.000000000000 6.362454788523 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -108954,558 +35480,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109524,7 +35498,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -109543,14 +35517,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -109559,13 +35533,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -109580,7 +35554,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -109596,69 +35570,52 @@ task dft optimize - Time after variat. SCF: 158.8 - Time prior to 1st pass: 158.8 + Time after variat. SCF: 1187.6 + Time prior to 1st pass: 1187.6 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148495 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474175 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919898 -8.56D+01 8.28D-06 2.69D-07 159.2 - d= 0,ls=0.0,diis 2 -76.4265920198 -2.99D-08 8.21D-07 4.41D-09 159.6 - d= 0,ls=0.0,diis 3 -76.4265920204 -6.17D-10 1.75D-07 1.22D-09 159.9 + d= 0,ls=0.0,diis 1 -76.4265904426 -8.56D+01 1.56D-06 2.96D-08 1191.2 + d= 0,ls=0.0,diis 2 -76.4265904456 -2.97D-09 3.90D-07 1.37D-09 1194.7 + d= 0,ls=0.0,diis 3 -76.4265904456 -3.65D-12 1.46D-07 1.72D-09 1198.2 - Total DFT energy = -76.426592020385 - One electron energy = -123.037356902510 - Coulomb energy = 46.737268725709 - Exchange-Corr. energy = -9.292951333459 - Nuclear repulsion energy = 9.166447489875 + Total DFT energy = -76.426590445616 + One electron energy = -123.036084610707 + Coulomb energy = 46.736594911462 + Exchange-Corr. energy = -9.292865184215 + Nuclear repulsion energy = 9.165764437843 - Numeric. integr. density = 10.000000014690 + Numeric. integr. density = 10.000000013476 - Total iterative time = 1.2s + Total iterative time = 10.6s center of mass -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 + x = -0.01824487 y = 2.81828281 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - + 3.724292304299 -0.872031338484 0.000000000000 + -0.872031338484 2.638162484224 0.000000000000 + 0.000000000000 0.000000000000 6.362454788523 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -109696,552 +35653,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110266,7 +35677,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -110285,14 +35696,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -110305,7 +35716,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -110320,7 +35731,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -110336,616 +35747,52 @@ task dft optimize - Time after variat. SCF: 160.1 - Time prior to 1st pass: 160.1 + Time after variat. SCF: 1198.2 + Time prior to 1st pass: 1198.2 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296564 -8.56D+01 1.41D-05 2.25D-06 160.2 - d= 0,ls=0.0,diis 2 -76.4265298884 -2.32D-07 1.72D-06 3.77D-08 160.3 - d= 0,ls=0.0,diis 3 -76.4265298936 -5.21D-09 8.25D-07 1.25D-09 160.4 - d= 0,ls=0.0,diis 4 -76.4265298938 -2.40D-10 3.12D-07 1.53D-10 160.5 + d= 0,ls=0.0,diis 1 -76.4265299895 -8.56D+01 3.96D-06 1.78D-07 1198.8 + d= 0,ls=0.0,diis 2 -76.4265300079 -1.83D-08 4.83D-07 2.98D-09 1199.3 + d= 0,ls=0.0,diis 3 -76.4265300083 -4.12D-10 2.33D-07 1.01D-10 1199.8 - Total DFT energy = -76.426529893826 - One electron energy = -123.077927972928 - Coulomb energy = 46.756340958805 - Exchange-Corr. energy = -9.295097145773 - Nuclear repulsion energy = 9.190154266070 + Total DFT energy = -76.426530008281 + One electron energy = -123.077637900405 + Coulomb energy = 46.756217255523 + Exchange-Corr. energy = -9.295081426475 + Nuclear repulsion energy = 9.189972063076 - Numeric. integr. density = 10.000000014545 + Numeric. integr. density = 10.000000012910 - Total iterative time = 0.4s + Total iterative time = 1.6s center of mass -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 + x = 0.01084286 y = -2.70346333 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - + 4.913750057350 -1.006306312145 0.000000000000 + -1.006306312145 5.613981059323 0.000000000000 + 0.000000000000 0.000000000000 2.130946510727 + NWChem DFT Module ----------------- - 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- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -111007,7 +35854,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -111026,14 +35873,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -111042,13 +35889,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -111063,7 +35910,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -111079,120 +35926,116 @@ task dft optimize - Time after variat. SCF: 160.6 - Time prior to 1st pass: 160.6 + Time after variat. SCF: 1199.9 + Time prior to 1st pass: 1199.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266398820 -8.56D+01 1.15D-05 2.31D-06 161.0 - d= 0,ls=0.0,diis 2 -76.4266401217 -2.40D-07 4.33D-06 1.22D-07 161.5 - d= 0,ls=0.0,diis 3 -76.4266401227 -9.53D-10 1.49D-06 1.42D-07 161.9 + d= 0,ls=0.0,diis 1 -76.4266411772 -8.56D+01 2.67D-06 1.81D-07 1203.5 + d= 0,ls=0.0,diis 2 -76.4266411963 -1.91D-08 1.17D-06 8.36D-09 1206.9 + d= 0,ls=0.0,diis 3 -76.4266411965 -1.38D-10 3.84D-07 9.22D-09 1210.4 - Total DFT energy = -76.426640122699 - One electron energy = -123.080239281181 - Coulomb energy = 46.758976480267 - Exchange-Corr. energy = -9.295531587855 - Nuclear repulsion energy = 9.190154266070 + Total DFT energy = -76.426641196484 + One electron energy = -123.079381413865 + Coulomb energy = 46.758206324576 + Exchange-Corr. energy = -9.295438170271 + Nuclear repulsion energy = 9.189972063076 - Numeric. integr. density = 10.000000015175 + Numeric. integr. density = 10.000000013790 - Total iterative time = 1.3s + Total iterative time = 10.6s center of mass -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 + x = 0.01084286 y = -2.70346333 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 + 4.913750057350 -1.006306312145 0.000000000000 + -1.006306312145 5.613981059323 0.000000000000 + 0.000000000000 0.000000000000 2.130946510727 - BSSE error = 0.000114931553 - Supermolecular energy = -152.860112772684 - Corrected energy = -152.859997841131 + BSSE error = 0.000115793618 + Supermolecular energy = -152.860112689396 + Corrected energy = -152.859996895778 Line search: - step= 0.90 grad=-5.6D-08 hess= 9.0D-08 energy= -152.859998 mode=accept - new step= 0.90 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 0.90 grad=-1.8D-08 hess= 2.0D-08 energy= -152.859997 mode=accept + new step= 0.90 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - 4 O 8.0000 0.05579396 -1.39461145 0.00000000 - 5 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 6 H 1.0000 -0.41135397 -1.73397669 0.76367226 - + 1 O 8.0000 -0.06584727 1.52398083 0.00000000 + 2 H 1.0000 0.81390636 1.89743636 0.00000000 + 3 H 1.0000 0.05859957 0.56776676 0.00000000 + 4 O 8.0000 0.05840288 -1.39317301 0.00000000 + 5 H 1.0000 -0.41217864 -1.72769753 -0.76372167 + 6 H 1.0000 -0.41217864 -1.72769753 0.76372167 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5392670540 + Effective nuclear repulsion energy (a.u.) 36.5896854427 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0409168040 0.1707975815 0.0000000000 - + -0.0215550438 0.1063360046 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -111242,570 +36085,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -111819,12 +36098,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -111843,14 +36122,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -111859,11 +36138,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -111878,7 +36157,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -111894,77 +36173,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1210.5 + Time prior to 1st pass: 1210.5 + Local filesystem for scratch_dir - Time after variat. SCF: 162.1 - Time prior to 1st pass: 162.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127726 -1.89D+02 5.96D-08 2.40D-11 162.5 - d= 0,ls=0.0,diis 2 -152.8601127727 -5.28D-11 2.01D-08 3.49D-11 162.8 + d= 0,ls=0.0,diis 1 -152.8601126904 -1.89D+02 1.44D-07 8.80D-11 1212.8 + d= 0,ls=0.0,diis 2 -152.8601126904 -1.55D-11 3.45D-08 1.16D-10 1214.9 - Total DFT energy = -152.860112772693 - One electron energy = -282.494948428297 - Coulomb energy = 111.695054927643 - Exchange-Corr. energy = -18.599486326043 - Nuclear repulsion energy = 36.539267054003 + Total DFT energy = -152.860112690393 + One electron energy = -282.595431139220 + Coulomb energy = 111.745328029961 + Exchange-Corr. energy = -18.599695023809 + Nuclear repulsion energy = 36.589685442675 - Numeric. integr. density = 19.999999999736 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998599 + Total iterative time = 4.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00485182 y = 0.06124119 z = 0.00000000 + x = -0.00370100 y = 0.05740974 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.724462069002 -0.743494467819 0.000000000000 - -0.743494467819 8.245136452862 0.000000000000 - 0.000000000000 0.000000000000 284.573900253037 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" + 283.206152466919 -0.431953921357 0.000000000000 + -0.431953921357 8.259762876657 0.000000000000 + 0.000000000000 0.000000000000 283.069130737631 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112013,563 +36285,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -112588,14 +36304,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -112604,11 +36320,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -112623,7 +36339,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -112632,12 +36348,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -112649,39 +36365,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000019 0.000001 0.000000 - 2 H 1.543873 3.589009 0.000000 0.000001 0.000011 0.000000 - 3 H 0.104574 1.084073 0.000000 -0.000012 0.000088 0.000000 - 4 O 0.105435 -2.635433 0.000000 -0.000000 -0.000049 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000004 -0.000025 0.000011 - 6 H -0.777346 -3.276741 1.443131 -0.000004 -0.000025 -0.000011 - + 1 O -0.124433 2.879906 0.000000 0.000033 -0.000030 0.000000 + 2 H 1.538060 3.585635 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110737 1.072924 0.000000 -0.000022 0.000125 0.000000 + 4 O 0.110365 -2.632715 0.000000 -0.000003 -0.000099 0.000000 + 5 H -0.778905 -3.264875 -1.443225 -0.000000 -0.000007 0.000001 + 6 H -0.778905 -3.264875 1.443225 -0.000000 -0.000007 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470203 1.53029235 0.00000000 - 2 H 1.0000 0.81698229 1.89922175 0.00000000 - 3 H 1.0000 0.05533799 0.57366660 0.00000000 - + 1 O 8.0000 -0.06584727 1.52398083 0.00000000 + 2 H 1.0000 0.81390636 1.89743636 0.00000000 + 3 H 1.0000 0.05859957 0.56776676 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -112690,26 +36406,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05579396 -1.39461145 0.00000000 - 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 - 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 - + 1 O 8.0000 0.05840288 -1.39317301 0.00000000 + 2 H 1.0000 -0.41217864 -1.72769753 -0.76372167 + 3 H 1.0000 -0.41217864 -1.72769753 0.76372167 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -112718,18 +36434,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112779,564 +36489,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -113349,7 +36501,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -113368,14 +36520,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -113388,7 +36540,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -113403,7 +36555,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -113419,92 +36571,46 @@ task dft optimize - Time after variat. SCF: 164.5 - Time prior to 1st pass: 164.5 + Time after variat. SCF: 1224.2 + Time prior to 1st pass: 1224.2 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770888 -8.56D+01 8.33D-08 7.37D-11 164.6 - d= 0,ls=0.0,diis 2 -76.4264770888 2.67D-12 4.35D-08 1.13D-10 164.7 + d= 0,ls=0.0,diis 1 -76.4264746520 -8.56D+01 2.13D-08 5.32D-12 1224.7 + d= 0,ls=0.0,diis 2 -76.4264746520 2.42D-13 1.16D-08 7.61D-12 1225.2 - Total DFT energy = -76.426477088842 - One electron energy = -123.035509120235 - Coulomb energy = 46.735170829418 - Exchange-Corr. energy = -9.292586287900 - Nuclear repulsion energy = 9.166447489875 + Total DFT energy = -76.426474652000 + One electron energy = -123.034358041510 + Coulomb energy = 46.734635848260 + Exchange-Corr. energy = -9.292516896592 + Nuclear repulsion energy = 9.165764437843 - Numeric. integr. density = 10.000000013635 + Numeric. integr. density = 10.000000012047 - Total iterative time = 0.2s + Total iterative time = 1.0s center of mass -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 + x = -0.01824487 y = 2.81828281 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 3.724292304299 -0.872031338484 0.000000000000 + -0.872031338484 2.638162484224 0.000000000000 + 0.000000000000 0.000000000000 6.362454788523 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113553,524 +36659,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -114089,14 +36678,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -114109,7 +36698,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -114124,7 +36713,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -114133,12 +36722,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -114149,586 +36738,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000423 0.007885 -0.000000 - 2 H 1.543873 3.589009 0.000000 -0.001009 0.000015 -0.000000 - 3 H 0.104574 1.084073 0.000000 0.000586 -0.007901 0.000000 - + 1 O -0.124433 2.879906 0.000000 0.000443 0.008018 -0.000000 + 2 H 1.538060 3.585635 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110737 1.072924 0.000000 0.000593 -0.008073 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114790,7 +36815,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -114809,14 +36834,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -114825,13 +36850,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -114846,7 +36871,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -114862,45 +36887,46 @@ task dft optimize - Time after variat. SCF: 165.2 - Time prior to 1st pass: 165.2 + Time after variat. SCF: 1226.9 + Time prior to 1st pass: 1226.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920205 -8.56D+01 1.80D-07 2.87D-10 165.6 - d= 0,ls=0.0,diis 2 -76.4265920205 1.19D-11 7.61D-08 4.61D-10 166.0 + d= 0,ls=0.0,diis 1 -76.4265904458 -8.56D+01 3.39D-08 4.36D-12 1230.5 + d= 0,ls=0.0,diis 2 -76.4265904458 -2.70D-13 7.97D-09 4.67D-12 1234.0 - Total DFT energy = -76.426592020459 - One electron energy = -123.037333022578 - Coulomb energy = 46.737241568741 - Exchange-Corr. energy = -9.292948056497 - Nuclear repulsion energy = 9.166447489875 + Total DFT energy = -76.426590445755 + One electron energy = -123.036165900860 + Coulomb energy = 46.736687498308 + Exchange-Corr. energy = -9.292876481047 + Nuclear repulsion energy = 9.165764437843 - Numeric. integr. density = 10.000000014690 + Numeric. integr. density = 10.000000013477 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = -0.01634253 y = 2.82968772 z = 0.00000000 + x = -0.01824487 y = 2.81828281 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713869349763 -0.875957433048 0.000000000000 - -0.875957433048 2.647524712149 0.000000000000 - 0.000000000000 0.000000000000 6.361394061912 + 3.724292304299 -0.872031338484 0.000000000000 + -0.872031338484 2.638162484224 0.000000000000 + 0.000000000000 0.000000000000 6.362454788523 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114949,571 +36975,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -115532,14 +36994,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -115548,13 +37010,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -115569,7 +37031,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -115578,12 +37040,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -115594,109 +37056,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122269 2.891833 0.000000 0.000445 0.007870 -0.000000 - 2 H 1.543873 3.589009 0.000000 -0.001023 0.000022 0.000000 - 3 H 0.104574 1.084073 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105435 -2.635433 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777346 -3.276741 -1.443131 0.000000 -0.000004 0.000001 - 6 bqH -0.777346 -3.276741 1.443131 0.000000 -0.000004 -0.000001 - + 1 O -0.124433 2.879906 0.000000 0.000466 0.008001 0.000000 + 2 H 1.538060 3.585635 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.110737 1.072924 0.000000 0.000588 -0.008001 -0.000000 + 4 bqO 0.110365 -2.632715 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778905 -3.264875 -1.443225 0.000000 -0.000004 0.000001 + 6 bqH -0.778905 -3.264875 1.443225 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.92 | + | CPU | 0.01 | 8.41 | ---------------------------------------- - | WALL | 0.01 | 0.92 | + | WALL | 0.01 | 8.41 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115740,486 +37118,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116238,7 +37136,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -116257,14 +37155,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -116277,7 +37175,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -116292,7 +37190,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -116308,6034 +37206,32 @@ task dft optimize - Time after variat. SCF: 168.0 - Time prior to 1st pass: 168.0 + Time after variat. SCF: 1248.6 + Time prior to 1st pass: 1248.6 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298938 -8.56D+01 9.50D-08 3.33D-11 168.1 - d= 0,ls=0.0,diis 2 -76.4265298938 6.96D-13 3.16D-08 4.95D-11 168.2 + d= 0,ls=0.0,diis 1 -76.4265300083 -8.56D+01 7.99D-08 1.42D-11 1249.1 + d= 0,ls=0.0,diis 2 -76.4265300083 -1.29D-12 2.33D-08 7.33D-12 1249.7 - Total DFT energy = -76.426529893846 - One electron energy = -123.077923996236 - Coulomb energy = 46.756336422898 - Exchange-Corr. energy = -9.295096586578 - Nuclear repulsion energy = 9.190154266070 + Total DFT energy = -76.426530008302 + One electron energy = -123.077639185007 + Coulomb energy = 46.756218717594 + Exchange-Corr. energy = -9.295081603964 + Nuclear repulsion energy = 9.189972063076 - Numeric. integr. density = 10.000000014545 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105435 -2.635433 0.000000 0.000169 0.000123 0.000000 - 2 H -0.777346 -3.276741 -1.443131 -0.000085 -0.000061 -0.001202 - 3 H -0.777346 -3.276741 1.443131 -0.000085 -0.000061 0.001202 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 168.7 - Time prior to 1st pass: 168.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401343 -8.56D+01 4.92D-07 7.00D-10 169.1 - d= 0,ls=0.0,diis 2 -76.4266401343 -5.37D-11 1.10D-07 8.02D-10 169.5 - - - Total DFT energy = -76.426640134306 - One electron energy = -123.079514280158 - Coulomb energy = 46.758150784973 - Exchange-Corr. energy = -9.295430905191 - Nuclear repulsion energy = 9.190154266070 - - Numeric. integr. density = 10.000000015174 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00663888 y = -2.70720534 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.934059774232 -1.013419279714 0.000000000000 - -1.013419279714 5.592855646070 0.000000000000 - 0.000000000000 0.000000000000 2.131217151474 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122269 2.891833 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543873 3.589009 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.104574 1.084073 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105435 -2.635433 0.000000 0.000159 0.000122 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000083 -0.000081 -0.001194 - 6 H -0.777346 -3.276741 1.443131 -0.000083 -0.000081 0.001194 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.94 | - ---------------------------------------- - | WALL | 0.01 | 0.94 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122269 2.891833 0.000000 -0.000002 0.000004 0.000000 - 2 H 1.543873 3.589009 0.000000 0.000006 -0.000003 -0.000000 - 3 H 0.104574 1.084073 0.000000 -0.000006 -0.000003 -0.000000 - 4 O 0.105435 -2.635433 0.000000 0.000014 0.000005 0.000000 - 5 H -0.777346 -3.276741 -1.443131 -0.000006 -0.000002 0.000002 - 6 H -0.777346 -3.276741 1.443131 -0.000006 -0.000002 -0.000002 - - - - BSSE error = 0.000114931617 - Supermolecular energy = -152.860112772693 - Corrected energy = -152.859997841076 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.85999784 2.2D-08 0.00001 0.00000 0.00049 0.00100 171.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96828 -0.00000 - 4 Stretch 4 5 0.95739 0.00000 - 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.86102 0.00001 - 7 Bend 2 1 3 105.55399 -0.00000 - 8 Bend 3 4 5 110.75404 -0.00000 - 9 Bend 3 4 6 110.75404 -0.00000 - 10 Bend 5 4 6 105.81492 -0.00000 - 11 Torsion 1 3 4 5 58.54106 -0.00000 - 12 Torsion 1 3 4 6 -58.54106 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 171.5 - Time prior to 1st pass: 171.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126438 -1.89D+02 1.01D-05 1.04D-06 171.9 - d= 0,ls=0.0,diis 2 -152.8601127654 -1.22D-07 1.68D-06 2.76D-08 172.2 - d= 0,ls=0.0,diis 3 -152.8601127668 -1.34D-09 5.40D-07 2.66D-08 172.5 - d= 0,ls=0.0,diis 4 -152.8601127689 -2.14D-09 2.54D-07 4.48D-10 172.9 - d= 0,ls=0.0,diis 5 -152.8601127689 -4.62D-11 6.72D-08 1.95D-11 173.2 - - - Total DFT energy = -152.860112768946 - One electron energy = -282.495285880113 - Coulomb energy = 111.695269908361 - Exchange-Corr. energy = -18.599497911499 - Nuclear repulsion energy = 36.539401114305 - - Numeric. integr. density = 19.999999999692 - - Total iterative time = 1.7s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a' 8.0 8.0 - a" 2.0 2.0 - - - center of mass - -------------- - x = -0.00493763 y = 0.06103786 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 284.721910274480 -0.755533520035 0.000000000000 - -0.755533520035 8.243876604249 0.000000000000 - 0.000000000000 0.000000000000 284.569883625388 - - - Geometry "first" -> " " - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Geometry "second" -> " " - ------------------------------ - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05568140 -1.39471448 0.00000000 - 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 0.0000000000 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 173.4 - Time prior to 1st pass: 173.4 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770052 -8.56D+01 6.26D-06 8.31D-07 173.5 - d= 0,ls=0.0,diis 2 -76.4264770966 -9.14D-08 1.05D-06 1.16D-08 173.6 - d= 0,ls=0.0,diis 3 -76.4264770984 -1.88D-09 2.91D-07 3.31D-10 173.7 - d= 0,ls=0.0,diis 4 -76.4264770985 -5.03D-11 5.79D-08 3.75D-11 173.8 - - - Total DFT energy = -76.426477098500 - One electron energy = -123.035573643687 - Coulomb energy = 46.735196105756 - Exchange-Corr. energy = -9.292588671869 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000013627 - - Total iterative time = 0.4s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 174.0 - Time prior to 1st pass: 174.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919134 -8.56D+01 6.83D-06 9.48D-07 174.4 - d= 0,ls=0.0,diis 2 -76.4265920122 -9.88D-08 1.74D-06 2.91D-08 174.7 - d= 0,ls=0.0,diis 3 -76.4265920132 -1.01D-09 6.41D-07 3.05D-08 175.1 - d= 0,ls=0.0,diis 4 -76.4265920157 -2.46D-09 1.90D-07 3.16D-10 175.5 - d= 0,ls=0.0,diis 5 -76.4265920157 -3.57D-11 4.10D-08 1.22D-11 175.8 - - - Total DFT energy = -76.426592015695 - One electron energy = -123.037372072157 - Coulomb energy = 46.737237899397 - Exchange-Corr. energy = -9.292946954237 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000014642 - - Total iterative time = 1.9s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 176.0 - Time prior to 1st pass: 176.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298608 -8.56D+01 7.43D-07 5.56D-09 176.1 - d= 0,ls=0.0,diis 2 -76.4265298614 -5.58D-10 1.20D-07 1.43D-10 176.2 - - - Total DFT energy = -76.426529861376 - One electron energy = -123.078086530053 - Coulomb energy = 46.756439907551 - Exchange-Corr. energy = -9.295108709861 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000014547 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 176.3 - Time prior to 1st pass: 176.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400774 -8.56D+01 6.61D-06 8.89D-08 176.7 - d= 0,ls=0.0,diis 2 -76.4266401032 -2.59D-08 5.33D-07 1.43D-09 177.1 - d= 0,ls=0.0,diis 3 -76.4266401037 -4.57D-10 1.81D-07 1.51D-10 177.4 - - - Total DFT energy = -76.426640103687 - One electron energy = -123.079611173252 - Coulomb energy = 46.758179348126 - Exchange-Corr. energy = -9.295433749546 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000015181 + Numeric. integr. density = 10.000000012910 Total iterative time = 1.1s @@ -122343,82 +37239,156 @@ task dft optimize center of mass -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 + x = 0.01084286 y = -2.70346333 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 + 4.913750057350 -1.006306312145 0.000000000000 + -1.006306312145 5.613981059323 0.000000000000 + 0.000000000000 0.000000000000 2.130946510727 - BSSE error = 0.000114917196 - Supermolecular energy = -152.860112768946 - Corrected energy = -152.859997851750 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Line search: - step= 0.90 grad=-1.6D-08 hess= 4.8D-09 energy= -152.859998 mode=accept - new step= 0.90 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - -------- - Step 6 - -------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - Geometry "geometry" -> "w2" - --------------------------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - 4 O 8.0000 0.05568140 -1.39471448 0.00000000 - 5 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 6 H 1.0000 -0.41146825 -1.73403334 0.76368158 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - Atomic Mass - ----------- + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - O 15.994910 - H 1.007825 + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - Effective nuclear repulsion energy (a.u.) 36.5394011143 + + + NWChem DFT Gradient Module + -------------------------- + + - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0423605228 0.1673767439 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 + charge = 0.00 + wavefunction = closed shell - BSSE Correction to Energy Gradient - ---------------------------------- - - + DFT ENERGY GRADIENTS + atom coordinates gradient + x y z x y z + 1 O 0.110365 -2.632715 0.000000 0.000179 0.000127 0.000000 + 2 H -0.778905 -3.264875 -1.443225 -0.000089 -0.000064 -0.001226 + 3 H -0.778905 -3.264875 1.443225 -0.000089 -0.000064 0.001226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122468,473 +37438,130 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1251.3 + Time prior to 1st pass: 1251.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148474 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411972 -8.56D+01 1.53D-07 7.54D-11 1254.9 + d= 0,ls=0.0,diis 2 -76.4266411972 -3.25D-12 3.58D-08 9.47D-11 1258.4 + + + Total DFT energy = -76.426641197238 + One electron energy = -123.079202083259 + Coulomb energy = 46.758002082615 + Exchange-Corr. energy = -9.295413259669 + Nuclear repulsion energy = 9.189972063076 + + Numeric. integr. density = 10.000000013790 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01084286 y = -2.70346333 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.913750057350 -1.006306312145 0.000000000000 + -1.006306312145 5.613981059323 0.000000000000 + 0.000000000000 0.000000000000 2.130946510727 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122983,6 +37610,164 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124433 2.879906 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.538060 3.585635 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110737 1.072924 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110365 -2.632715 0.000000 0.000167 0.000124 0.000000 + 5 H -0.778905 -3.264875 -1.443225 -0.000087 -0.000082 -0.001220 + 6 H -0.778905 -3.264875 1.443225 -0.000087 -0.000082 0.001220 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.55 | + ---------------------------------------- + | WALL | 0.01 | 8.55 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124433 2.879906 0.000000 0.000011 -0.000023 -0.000000 + 2 H 1.538060 3.585635 0.000000 -0.000002 0.000001 0.000000 + 3 H 0.110737 1.072924 0.000000 -0.000016 0.000033 0.000000 + 4 O 0.110365 -2.632715 0.000000 0.000013 -0.000043 0.000000 + 5 H -0.778905 -3.264875 -1.443225 -0.000003 0.000016 -0.000007 + 6 H -0.778905 -3.264875 1.443225 -0.000003 0.000016 0.000007 + + + + BSSE error = 0.000115793755 + Supermolecular energy = -152.860112690393 + Corrected energy = -152.859996896638 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -152.85999690 -6.7D-10 0.00002 0.00001 0.00012 0.00022 1273.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96094 0.00001 + 4 Stretch 4 5 0.95741 0.00000 + 5 Stretch 4 6 0.95741 0.00000 + 6 Bend 1 3 4 172.57915 0.00000 + 7 Bend 2 1 3 105.58613 0.00000 + 8 Bend 3 4 5 110.45410 -0.00001 + 9 Bend 3 4 6 110.45410 -0.00001 + 10 Bend 5 4 6 105.82199 0.00001 + 11 Torsion 1 3 4 5 58.36174 -0.00000 + 12 Torsion 1 3 4 6 -58.36174 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123045,12 +37830,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -123069,14 +37854,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -123085,11 +37870,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -123104,7 +37889,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -123120,69 +37905,309 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1273.1 + Time prior to 1st pass: 1273.1 + Local filesystem for scratch_dir - Time after variat. SCF: 177.7 - Time prior to 1st pass: 177.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148474 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127689 -1.89D+02 3.74D-08 4.46D-12 178.1 - d= 0,ls=0.0,diis 2 -152.8601127689 -4.77D-11 1.04D-08 6.67D-12 178.5 + d= 0,ls=0.0,diis 1 -152.8601126661 -1.89D+02 3.02D-06 2.35D-07 1275.3 + d= 0,ls=0.0,diis 2 -152.8601126906 -2.45D-08 1.31D-06 1.19D-08 1277.4 + d= 0,ls=0.0,diis 3 -152.8601126907 -9.19D-11 4.53D-07 1.37D-08 1279.6 - Total DFT energy = -152.860112768947 - One electron energy = -282.495284659156 - Coulomb energy = 111.695268600512 - Exchange-Corr. energy = -18.599497824608 - Nuclear repulsion energy = 36.539401114305 + Total DFT energy = -152.860112690702 + One electron energy = -282.595646393686 + Coulomb energy = 111.745542302906 + Exchange-Corr. energy = -18.599713975502 + Nuclear repulsion energy = 36.589705375580 - Numeric. integr. density = 19.999999999692 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998562 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00376971 y = 0.05756105 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206031091512 -0.443037633193 0.000000000000 + -0.443037633193 8.258868247995 0.000000000000 + 0.000000000000 0.000000000000 283.068111002623 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06582330 1.52406529 0.00000000 + 2 H 1.0000 0.81397419 1.89741542 0.00000000 + 3 H 1.0000 0.05851251 0.56783550 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05829153 -1.39306503 0.00000000 + 2 H 1.0000 -0.41212533 -1.72781765 -0.76372184 + 3 H 1.0000 -0.41212533 -1.72781765 0.76372184 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1279.7 + Time prior to 1st pass: 1279.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148454 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746309 -8.56D+01 1.12D-06 2.70D-08 1280.2 + d= 0,ls=0.0,diis 2 -76.4264746339 -2.97D-09 1.90D-07 3.86D-10 1280.7 + d= 0,ls=0.0,diis 3 -76.4264746339 -6.21D-11 5.42D-08 1.24D-11 1281.2 + + + Total DFT energy = -76.426474633943 + One electron energy = -123.034347705665 + Coulomb energy = 46.734626081961 + Exchange-Corr. energy = -9.292515742557 + Nuclear repulsion energy = 9.165762732318 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.5s + center of mass -------------- - x = -0.00493763 y = 0.06103786 z = 0.00000000 + x = -0.01820668 y = 2.81842962 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.721910274480 -0.755533520035 0.000000000000 - -0.755533520035 8.243876604249 0.000000000000 - 0.000000000000 0.000000000000 284.569883625388 + 3.724088715178 -0.872148196691 0.000000000000 + -0.872148196691 2.638368057858 0.000000000000 + 0.000000000000 0.000000000000 6.362456773036 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123232,81 +38257,136 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Forcing the number of linearly dependent vectors to be 0 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Loading old vectors from job with title : - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Time after variat. SCF: 1281.2 + Time prior to 1st pass: 1281.2 + Local filesystem for scratch_dir - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148454 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904258 -8.56D+01 1.66D-06 3.49D-08 1284.8 + d= 0,ls=0.0,diis 2 -76.4265904293 -3.51D-09 4.35D-07 1.72D-09 1288.3 + d= 0,ls=0.0,diis 3 -76.4265904293 -7.96D-13 1.63D-07 2.14D-09 1291.8 + + + Total DFT energy = -76.426590429279 + One electron energy = -123.036071047481 + Coulomb energy = 46.736581464444 + Exchange-Corr. energy = -9.292863578559 + Nuclear repulsion energy = 9.165762732318 + + Numeric. integr. density = 10.000000013477 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01820668 y = 2.81842962 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724088715178 -0.872148196691 0.000000000000 + -0.872148196691 2.638368057858 0.000000000000 + 0.000000000000 0.000000000000 6.362456773036 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123356,83 +38436,134 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Forcing the number of linearly dependent vectors to be 0 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Loading old vectors from job with title : - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Time after variat. SCF: 1291.8 + Time prior to 1st pass: 1291.8 + Local filesystem for scratch_dir - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299873 -8.56D+01 4.19D-06 1.99D-07 1292.4 + d= 0,ls=0.0,diis 2 -76.4265300078 -2.05D-08 5.12D-07 3.35D-09 1292.9 + d= 0,ls=0.0,diis 3 -76.4265300083 -4.62D-10 2.46D-07 1.20D-10 1293.4 + + + Total DFT energy = -76.426530008287 + One electron energy = -123.077644221809 + Coulomb energy = 46.756213381973 + Exchange-Corr. energy = -9.295080913113 + Nuclear repulsion energy = 9.189981744663 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.01066726 y = -2.70330752 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.914727812134 -1.006640124105 0.000000000000 + -1.006640124105 5.612992447305 0.000000000000 + 0.000000000000 0.000000000000 2.130931922555 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123482,17 +38613,200 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1293.5 + Time prior to 1st pass: 1293.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411583 -8.56D+01 2.84D-06 2.03D-07 1297.1 + d= 0,ls=0.0,diis 2 -76.4266411797 -2.15D-08 1.22D-06 9.20D-09 1300.5 + d= 0,ls=0.0,diis 3 -76.4266411799 -1.59D-10 4.03D-07 1.01D-08 1304.0 + + + Total DFT energy = -76.426641179879 + One electron energy = -123.079407842390 + Coulomb energy = 46.758225339542 + Exchange-Corr. energy = -9.295440421693 + Nuclear repulsion energy = 9.189981744663 + + Numeric. integr. density = 10.000000013805 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.01066726 y = -2.70330752 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.914727812134 -1.006640124105 0.000000000000 + -1.006640124105 5.612992447305 0.000000000000 + 0.000000000000 0.000000000000 2.130931922555 + + BSSE error = 0.000115795336 + Supermolecular energy = -152.860112690702 + Corrected energy = -152.859996895367 + + Line search: + step= 1.00 grad=-1.6D-08 hess= 1.7D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06582330 1.52406529 0.00000000 + 2 H 1.0000 0.81397419 1.89741542 0.00000000 + 3 H 1.0000 0.05851251 0.56783550 0.00000000 + 4 O 8.0000 0.05829153 -1.39306503 0.00000000 + 5 H 1.0000 -0.41212533 -1.72781765 -0.76372184 + 6 H 1.0000 -0.41212533 -1.72781765 0.76372184 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897053756 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0227110312 0.1088816495 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123500,120 +38814,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123653,149 +38853,28 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -123814,14 +38893,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -123830,11 +38909,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -123849,7 +38928,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -123859,11 +38938,193 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 + Forcing the number of linearly dependent vectors to be 0 + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1304.1 + Time prior to 1st pass: 1304.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126918 -1.89D+02 1.54D-07 1.01D-10 1306.3 + d= 0,ls=0.0,diis 2 -152.8601126918 -1.71D-11 3.68D-08 1.32D-10 1308.4 + + + Total DFT energy = -152.860112691823 + One electron energy = -282.595513481604 + Coulomb energy = 111.745391988229 + Exchange-Corr. energy = -18.599696574027 + Nuclear repulsion energy = 36.589705375580 + + Numeric. integr. density = 19.999999998562 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00376971 y = 0.05756105 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206031091512 -0.443037633193 0.000000000000 + -0.443037633193 8.258868247995 0.000000000000 + 0.000000000000 0.000000000000 283.068111002623 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -123875,39 +39136,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543389 3.589856 0.000000 -0.000004 0.000012 0.000000 - 3 H 0.105695 1.083928 0.000000 -0.000006 0.000093 0.000000 - 4 O 0.105223 -2.635628 0.000000 -0.000017 -0.000055 0.000000 - 5 H -0.777562 -3.276848 -1.443149 0.000003 -0.000023 0.000014 - 6 H -0.777562 -3.276848 1.443149 0.000003 -0.000023 -0.000014 - + 1 O -0.124388 2.880066 0.000000 0.000033 -0.000028 0.000000 + 2 H 1.538188 3.585595 0.000000 -0.000008 0.000016 0.000000 + 3 H 0.110573 1.073054 0.000000 -0.000021 0.000123 0.000000 + 4 O 0.110155 -2.632511 0.000000 -0.000004 -0.000096 0.000000 + 5 H -0.778804 -3.265102 -1.443225 0.000000 -0.000007 0.000001 + 6 H -0.778804 -3.265102 1.443225 0.000000 -0.000007 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.97 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.97 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469861 1.53013678 0.00000000 - 2 H 1.0000 0.81672639 1.89967017 0.00000000 - 3 H 1.0000 0.05593159 0.57359009 0.00000000 - + 1 O 8.0000 -0.06582330 1.52406529 0.00000000 + 2 H 1.0000 0.81397419 1.89741542 0.00000000 + 3 H 1.0000 0.05851251 0.56783550 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -123916,26 +39177,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05568140 -1.39471448 0.00000000 - 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 - 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 - + 1 O 8.0000 0.05829153 -1.39306503 0.00000000 + 2 H 1.0000 -0.41212533 -1.72781765 -0.76372184 + 3 H 1.0000 -0.41212533 -1.72781765 0.76372184 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -123944,576 +39205,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124575,7 +39272,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -124594,14 +39291,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -124614,7 +39311,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -124629,7 +39326,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -124645,5931 +39342,1424 @@ task dft optimize - Time after variat. SCF: 180.2 - Time prior to 1st pass: 180.2 + Time after variat. SCF: 1317.7 + Time prior to 1st pass: 1317.7 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148444 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770985 -8.56D+01 1.79D-08 3.26D-12 180.3 - d= 0,ls=0.0,diis 2 -76.4264770985 2.84D-13 9.19D-09 5.09D-12 180.4 + d= 0,ls=0.0,diis 1 -76.4264746339 -8.56D+01 1.09D-08 1.47D-12 1318.2 + d= 0,ls=0.0,diis 2 -76.4264746339 5.68D-14 4.97D-09 6.99D-13 1318.7 - Total DFT energy = -76.426477098503 - One electron energy = -123.035574295774 - Coulomb energy = 46.735196839520 - Exchange-Corr. energy = -9.292588753551 - Nuclear repulsion energy = 9.166489111301 + Total DFT energy = -76.426474633944 + One electron energy = -123.034347298090 + Coulomb energy = 46.734625616503 + Exchange-Corr. energy = -9.292515684676 + Nuclear repulsion energy = 9.165762732318 - Numeric. integr. density = 10.000000013627 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000430 0.007880 -0.000000 - 2 H 1.543389 3.589856 0.000000 -0.001015 0.000018 -0.000000 - 3 H 0.105695 1.083928 0.000000 0.000585 -0.007898 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 181.0 - Time prior to 1st pass: 181.0 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920157 -8.56D+01 1.00D-08 7.73D-14 181.4 - d= 0,ls=0.0,diis 2 -76.4265920157 2.84D-14 2.80D-09 7.78D-15 181.8 - - - Total DFT energy = -76.426592015696 - One electron energy = -123.037370907414 - Coulomb energy = 46.737236555452 - Exchange-Corr. energy = -9.292946775035 - Nuclear repulsion energy = 9.166489111301 - - Numeric. integr. density = 10.000000014642 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = -0.01630107 y = 2.82946596 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.715091772806 -0.875432838221 0.000000000000 - -0.875432838221 2.646256889202 0.000000000000 - 0.000000000000 0.000000000000 6.361348662007 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000453 0.007865 -0.000000 - 2 H 1.543389 3.589856 0.000000 -0.001030 0.000025 0.000000 - 3 H 0.105695 1.083928 0.000000 0.000581 -0.007828 -0.000000 - 4 bqO 0.105223 -2.635628 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777562 -3.276848 -1.443149 0.000000 -0.000004 0.000001 - 6 bqH -0.777562 -3.276848 1.443149 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.92 | - ---------------------------------------- - | WALL | 0.01 | 0.92 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 183.7 - Time prior to 1st pass: 183.7 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298614 -8.56D+01 1.03D-07 9.95D-11 183.8 - d= 0,ls=0.0,diis 2 -76.4265298614 4.85D-12 5.04D-08 1.59D-10 183.9 - - - Total DFT energy = -76.426529861381 - One electron energy = -123.078097152138 - Coulomb energy = 46.756451880115 - Exchange-Corr. energy = -9.295110060344 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000014547 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105223 -2.635628 0.000000 0.000157 0.000114 0.000000 - 2 H -0.777562 -3.276848 -1.443149 -0.000078 -0.000057 -0.001199 - 3 H -0.777562 -3.276848 1.443149 -0.000078 -0.000057 0.001199 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 184.5 - Time prior to 1st pass: 184.5 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401037 -8.56D+01 8.27D-08 1.01D-10 184.9 - d= 0,ls=0.0,diis 2 -76.4266401037 3.94D-12 5.50D-08 1.60D-10 185.2 - - - Total DFT energy = -76.426640103694 - One electron energy = -123.079615809960 - Coulomb energy = 46.758184642808 - Exchange-Corr. energy = -9.295434407529 - Nuclear repulsion energy = 9.190225470986 - - Numeric. integr. density = 10.000000015181 - - Total iterative time = 0.8s - - - - center of mass - -------------- - x = 0.00642581 y = -2.70739024 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933961041596 -1.013284495703 0.000000000000 - -1.013284495703 5.592968386525 0.000000000000 - 0.000000000000 0.000000000000 2.131026174780 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 bqO -0.122263 2.891539 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543389 3.589856 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.105695 1.083928 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105223 -2.635628 0.000000 0.000147 0.000112 0.000000 - 5 H -0.777562 -3.276848 -1.443149 -0.000076 -0.000076 -0.001191 - 6 H -0.777562 -3.276848 1.443149 -0.000076 -0.000076 0.001191 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.93 | - ---------------------------------------- - | WALL | 0.01 | 0.93 | - ---------------------------------------- - - - dft BSSE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.122263 2.891539 0.000000 0.000002 -0.000000 0.000000 - 2 H 1.543389 3.589856 0.000000 -0.000000 -0.000003 -0.000000 - 3 H 0.105695 1.083928 0.000000 -0.000001 0.000002 -0.000000 - 4 O 0.105223 -2.635628 0.000000 -0.000002 -0.000000 0.000000 - 5 H -0.777562 -3.276848 -1.443149 0.000001 0.000001 0.000005 - 6 H -0.777562 -3.276848 1.443149 0.000001 0.000001 -0.000005 - - - - BSSE error = 0.000114917193 - Supermolecular energy = -152.860112768947 - Corrected energy = -152.859997851754 - - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.85999785 -1.1D-08 0.00000 0.00000 0.00037 0.00112 187.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96830 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.80508 0.00000 - 7 Bend 2 1 3 105.55801 -0.00000 - 8 Bend 3 4 5 110.76198 0.00000 - 9 Bend 3 4 6 110.76198 0.00000 - 10 Bend 5 4 6 105.81806 -0.00000 - 11 Torsion 1 3 4 5 58.54792 -0.00000 - 12 Torsion 1 3 4 6 -58.54792 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - - BSSE Energy Correction - ---------------------- - - - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Symmetry analysis of basis - -------------------------- - - a' 115 - a" 69 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 20 - Alpha electrons : 10 - Beta electrons : 10 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 - Grid pruning is: on - Number of quadrature shells: 500 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a" - 6 a' 7 a' 8 a' 9 a' 10 a" - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 187.3 - Time prior to 1st pass: 187.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127170 -1.89D+02 5.78D-06 5.76D-07 187.7 - d= 0,ls=0.0,diis 2 -152.8601127812 -6.42D-08 1.64D-06 2.32D-08 188.0 - d= 0,ls=0.0,diis 3 -152.8601127816 -3.65D-10 5.35D-07 2.64D-08 188.3 - - - Total DFT energy = -152.860112781559 - One electron energy = -282.495337939646 - Coulomb energy = 111.695301085315 - Exchange-Corr. energy = -18.599491794326 - Nuclear repulsion energy = 36.539415867098 - - Numeric. integr. density = 19.999999999763 + Numeric. integr. density = 10.000000012047 Total iterative time = 1.0s + center of mass + -------------- + x = -0.01820668 y = 2.81842962 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724088715178 -0.872148196691 0.000000000000 + -0.872148196691 2.638368057858 0.000000000000 + 0.000000000000 0.000000000000 6.362456773036 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124388 2.880066 0.000000 0.000444 0.008020 0.000000 + 2 H 1.538188 3.585595 0.000000 -0.001037 0.000054 -0.000000 + 3 H 0.110573 1.073054 0.000000 0.000593 -0.008074 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1320.4 + Time prior to 1st pass: 1320.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904295 -8.56D+01 3.78D-08 5.37D-12 1324.0 + d= 0,ls=0.0,diis 2 -76.4265904295 7.11D-14 8.81D-09 5.63D-12 1327.5 + + + Total DFT energy = -76.426590429452 + One electron energy = -123.036162035750 + Coulomb energy = 46.736685097171 + Exchange-Corr. energy = -9.292876223192 + Nuclear repulsion energy = 9.165762732318 + + Numeric. integr. density = 10.000000013478 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01820668 y = 2.81842962 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724088715178 -0.872148196691 0.000000000000 + -0.872148196691 2.638368057858 0.000000000000 + 0.000000000000 0.000000000000 6.362456773036 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124388 2.880066 0.000000 0.000468 0.008002 0.000000 + 2 H 1.538188 3.585595 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.110573 1.073054 0.000000 0.000588 -0.008003 -0.000000 + 4 bqO 0.110155 -2.632511 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778804 -3.265102 -1.443225 0.000000 -0.000004 0.000001 + 6 bqH -0.778804 -3.265102 1.443225 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1342.2 + Time prior to 1st pass: 1342.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300083 -8.56D+01 8.83D-08 2.26D-11 1342.8 + d= 0,ls=0.0,diis 2 -76.4265300083 -1.61D-12 2.67D-08 1.95D-11 1343.3 + + + Total DFT energy = -76.426530008307 + One electron energy = -123.077642207603 + Coulomb energy = 46.756211088745 + Exchange-Corr. energy = -9.295080634111 + Nuclear repulsion energy = 9.189981744663 + + Numeric. integr. density = 10.000000012905 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.01066726 y = -2.70330752 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.914727812134 -1.006640124105 0.000000000000 + -1.006640124105 5.612992447305 0.000000000000 + 0.000000000000 0.000000000000 2.130931922555 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.110155 -2.632511 0.000000 0.000177 0.000126 0.000000 + 2 H -0.778804 -3.265102 -1.443225 -0.000089 -0.000063 -0.001226 + 3 H -0.778804 -3.265102 1.443225 -0.000089 -0.000063 0.001226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1344.9 + Time prior to 1st pass: 1344.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411807 -8.56D+01 1.63D-07 8.61D-11 1348.5 + d= 0,ls=0.0,diis 2 -76.4266411807 -5.26D-12 3.83D-08 1.09D-10 1352.0 + + + Total DFT energy = -76.426641180708 + One electron energy = -123.079220613082 + Coulomb energy = 46.758012101910 + Exchange-Corr. energy = -9.295414414198 + Nuclear repulsion energy = 9.189981744663 + + Numeric. integr. density = 10.000000013805 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01066726 y = -2.70330752 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.914727812134 -1.006640124105 0.000000000000 + -1.006640124105 5.612992447305 0.000000000000 + 0.000000000000 0.000000000000 2.130931922555 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124388 2.880066 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.538188 3.585595 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110573 1.073054 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110155 -2.632511 0.000000 0.000166 0.000124 0.000000 + 5 H -0.778804 -3.265102 -1.443225 -0.000086 -0.000082 -0.001219 + 6 H -0.778804 -3.265102 1.443225 -0.000086 -0.000082 0.001219 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.58 | + ---------------------------------------- + | WALL | 0.01 | 8.58 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124388 2.880066 0.000000 0.000011 -0.000022 -0.000000 + 2 H 1.538188 3.585595 0.000000 -0.000003 0.000000 0.000000 + 3 H 0.110573 1.073054 0.000000 -0.000015 0.000031 0.000000 + 4 O 0.110155 -2.632511 0.000000 0.000012 -0.000040 0.000000 + 5 H -0.778804 -3.265102 -1.443225 -0.000003 0.000016 -0.000006 + 6 H -0.778804 -3.265102 1.443225 -0.000003 0.000016 0.000006 + + + + BSSE error = 0.000115795508 + Supermolecular energy = -152.860112691823 + Corrected energy = -152.859996896315 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -152.85999690 3.2D-10 0.00002 0.00001 0.00013 0.00023 1366.8 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96090 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.58510 0.00000 + 7 Bend 2 1 3 105.58594 0.00000 + 8 Bend 3 4 5 110.46906 -0.00001 + 9 Bend 3 4 6 110.46906 -0.00001 + 10 Bend 5 4 6 105.82219 0.00001 + 11 Torsion 1 3 4 5 58.37093 -0.00000 + 12 Torsion 1 3 4 6 -58.37093 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1366.8 + Time prior to 1st pass: 1366.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148444 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126692 -1.89D+02 2.86D-06 2.12D-07 1369.0 + d= 0,ls=0.0,diis 2 -152.8601126913 -2.21D-08 1.25D-06 1.07D-08 1371.2 + d= 0,ls=0.0,diis 3 -152.8601126914 -8.32D-11 4.30D-07 1.24D-08 1373.3 + + + Total DFT energy = -152.860112691430 + One electron energy = -282.595697913387 + Coulomb energy = 111.745586868277 + Exchange-Corr. energy = -18.599713503046 + Nuclear repulsion energy = 36.589711856726 + + Numeric. integr. density = 19.999999998570 + + Total iterative time = 6.5s + + + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00490024 y = 0.06080799 z = 0.00000000 + x = -0.00383462 y = 0.05770456 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718130886722 -0.748726815234 0.000000000000 - -0.748726815234 8.244346722134 0.000000000000 - 0.000000000000 0.000000000000 284.566389985254 - - + 283.205900505386 -0.453456640211 0.000000000000 + -0.453456640211 8.258041458418 0.000000000000 + 0.000000000000 0.000000000000 283.067136300017 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - + 1 O 8.0000 -0.06580096 1.52414540 0.00000000 + 2 H 1.0000 0.81403991 1.89739486 0.00000000 + 3 H 1.0000 0.05842778 0.56790045 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -130578,26 +40768,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05575321 -1.39485361 0.00000000 - 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 - + 1 O 8.0000 0.05818663 -1.39296261 0.00000000 + 2 H 1.0000 -0.41207455 -1.72793111 -0.76372262 + 3 H 1.0000 -0.41207455 -1.72793111 0.76372262 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -130606,576 +40796,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -131237,7 +40863,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -131256,14 +40882,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -131276,7 +40902,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -131291,7 +40917,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -131307,51 +40933,52 @@ task dft optimize - Time after variat. SCF: 188.5 - Time prior to 1st pass: 188.5 + Time after variat. SCF: 1373.4 + Time prior to 1st pass: 1373.4 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148424 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769972 -8.56D+01 3.66D-06 2.85D-07 188.6 - d= 0,ls=0.0,diis 2 -76.4264770286 -3.14D-08 6.20D-07 4.00D-09 188.7 - d= 0,ls=0.0,diis 3 -76.4264770293 -6.41D-10 1.76D-07 1.89D-10 188.9 + d= 0,ls=0.0,diis 1 -76.4264746155 -8.56D+01 1.08D-06 2.50D-08 1373.9 + d= 0,ls=0.0,diis 2 -76.4264746182 -2.75D-09 1.82D-07 3.53D-10 1374.4 + d= 0,ls=0.0,diis 3 -76.4264746183 -5.68D-11 5.17D-08 1.25D-11 1374.9 - Total DFT energy = -76.426477029260 - One electron energy = -123.035539908114 - Coulomb energy = 46.735191422162 - Exchange-Corr. energy = -9.292587779708 - Nuclear repulsion energy = 9.166459236400 + Total DFT energy = -76.426474618259 + One electron energy = -123.034336714138 + Coulomb energy = 46.734623245238 + Exchange-Corr. energy = -9.292515429422 + Nuclear repulsion energy = 9.165754280064 - Numeric. integr. density = 10.000000013629 + Numeric. integr. density = 10.000000012046 - Total iterative time = 0.3s + Total iterative time = 1.5s center of mass -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 + x = -0.01817120 y = 2.81856876 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - + 3.723895375678 -0.872265366058 0.000000000000 + -0.872265366058 2.638572736787 0.000000000000 + 0.000000000000 0.000000000000 6.362468112465 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -131359,570 +40986,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131977,7 +41040,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -131996,14 +41059,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -132012,13 +41075,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -132033,7 +41096,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -132049,615 +41112,52 @@ task dft optimize - Time after variat. SCF: 189.0 - Time prior to 1st pass: 189.0 + Time after variat. SCF: 1374.9 + Time prior to 1st pass: 1374.9 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148424 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919061 -8.56D+01 3.62D-06 3.32D-07 189.4 - d= 0,ls=0.0,diis 2 -76.4265919401 -3.40D-08 1.18D-06 1.34D-08 189.8 - d= 0,ls=0.0,diis 3 -76.4265919402 -1.57D-10 4.52D-07 1.61D-08 190.2 + d= 0,ls=0.0,diis 1 -76.4265904121 -8.56D+01 1.57D-06 3.23D-08 1378.6 + d= 0,ls=0.0,diis 2 -76.4265904154 -3.24D-09 4.09D-07 1.52D-09 1382.0 + d= 0,ls=0.0,diis 3 -76.4265904154 -2.60D-12 1.53D-07 1.90D-09 1385.5 - Total DFT energy = -76.426591940248 - One electron energy = -123.037584883793 - Coulomb energy = 46.737514010626 - Exchange-Corr. energy = -9.292980303482 - Nuclear repulsion energy = 9.166459236400 + Total DFT energy = -76.426590415370 + One electron energy = -123.036061521502 + Coulomb energy = 46.736580299081 + Exchange-Corr. energy = -9.292863473013 + Nuclear repulsion energy = 9.165754280064 - Numeric. integr. density = 10.000000014655 + Numeric. integr. density = 10.000000013478 - Total iterative time = 1.2s + Total iterative time = 10.6s center of mass -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 + x = -0.01817120 y = 2.81856876 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 - + 3.723895375678 -0.872265366058 0.000000000000 + -0.872265366058 2.638572736787 0.000000000000 + 0.000000000000 0.000000000000 6.362468112465 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -132719,7 +41219,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -132738,14 +41238,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -132758,7 +41258,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -132773,7 +41273,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -132789,51 +41289,52 @@ task dft optimize - Time after variat. SCF: 190.3 - Time prior to 1st pass: 190.3 + Time after variat. SCF: 1385.6 + Time prior to 1st pass: 1385.6 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148403 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298005 -8.56D+01 4.42D-06 2.22D-07 190.4 - d= 0,ls=0.0,diis 2 -76.4265298234 -2.29D-08 5.47D-07 3.76D-09 190.5 - d= 0,ls=0.0,diis 3 -76.4265298239 -5.09D-10 2.59D-07 2.26D-10 190.6 + d= 0,ls=0.0,diis 1 -76.4265299865 -8.56D+01 3.97D-06 1.78D-07 1386.1 + d= 0,ls=0.0,diis 2 -76.4265300049 -1.84D-08 4.84D-07 2.99D-09 1386.6 + d= 0,ls=0.0,diis 3 -76.4265300053 -4.14D-10 2.33D-07 9.89D-11 1387.1 - Total DFT energy = -76.426529823908 - One electron energy = -123.077995924415 - Coulomb energy = 46.756400093976 - Exchange-Corr. energy = -9.295103672309 - Nuclear repulsion energy = 9.190169678839 + Total DFT energy = -76.426530005328 + One electron energy = -123.077659213364 + Coulomb energy = 46.756227230903 + Exchange-Corr. energy = -9.295082561335 + Nuclear repulsion energy = 9.189984538468 - Numeric. integr. density = 10.000000014546 + Numeric. integr. density = 10.000000012942 - Total iterative time = 0.3s + Total iterative time = 1.6s center of mass -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 + x = 0.01050197 y = -2.70315964 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - + 4.915660688097 -1.006955965543 0.000000000000 + -1.006955965543 5.612065028512 0.000000000000 + 0.000000000000 0.000000000000 2.130920052822 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -132853,69 +41354,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132940,507 +41378,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133459,7 +41396,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -133478,14 +41415,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -133494,13 +41431,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -133515,7 +41452,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -133531,115 +41468,520 @@ task dft optimize - Time after variat. SCF: 190.8 - Time prior to 1st pass: 190.8 + Time after variat. SCF: 1387.2 + Time prior to 1st pass: 1387.2 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148403 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400526 -8.56D+01 4.11D-06 2.46D-07 191.2 - d= 0,ls=0.0,diis 2 -76.4266400841 -3.15D-08 1.18D-06 8.40D-09 191.6 - d= 0,ls=0.0,diis 3 -76.4266400846 -4.31D-10 3.63D-07 7.60D-09 192.0 + d= 0,ls=0.0,diis 1 -76.4266411420 -8.56D+01 2.68D-06 1.81D-07 1390.8 + d= 0,ls=0.0,diis 2 -76.4266411612 -1.92D-08 1.16D-06 8.33D-09 1394.3 + d= 0,ls=0.0,diis 3 -76.4266411613 -1.40D-10 3.83D-07 9.18D-09 1397.8 - Total DFT energy = -76.426640084567 - One electron energy = -123.079313596405 - Coulomb energy = 46.757903957732 - Exchange-Corr. energy = -9.295400124732 - Nuclear repulsion energy = 9.190169678839 + Total DFT energy = -76.426641161346 + One electron energy = -123.079403011179 + Coulomb energy = 46.758216607330 + Exchange-Corr. energy = -9.295439295964 + Nuclear repulsion energy = 9.189984538468 - Numeric. integr. density = 10.000000015178 + Numeric. integr. density = 10.000000013806 - Total iterative time = 1.2s + Total iterative time = 10.6s center of mass -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 + x = 0.01050197 y = -2.70315964 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 + 4.915660688097 -1.006955965543 0.000000000000 + -1.006955965543 5.612065028512 0.000000000000 + 0.000000000000 0.000000000000 2.130920052822 - BSSE error = 0.000114910988 - Supermolecular energy = -152.860112781559 - Corrected energy = -152.859997870571 + BSSE error = 0.000115797111 + Supermolecular energy = -152.860112691430 + Corrected energy = -152.859996894319 Line search: - step= 1.00 grad=-2.2D-09 hess=-1.7D-08 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-1.4D-08 hess= 1.6D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - 4 O 8.0000 0.05575321 -1.39485361 0.00000000 - 5 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 6 H 1.0000 -0.41156929 -1.73393138 0.76368997 - + 1 O 8.0000 -0.06580096 1.52414540 0.00000000 + 2 H 1.0000 0.81403991 1.89739486 0.00000000 + 3 H 1.0000 0.05842778 0.56790045 0.00000000 + 4 O 8.0000 0.05818663 -1.39296261 0.00000000 + 5 H 1.0000 -0.41207455 -1.72793111 -0.76372262 + 6 H 1.0000 -0.41207455 -1.72793111 0.76372262 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5394158671 + Effective nuclear repulsion energy (a.u.) 36.5897118567 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0417313545 0.1635092783 0.0000000000 - + -0.0238029896 0.1112961518 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1397.9 + Time prior to 1st pass: 1397.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148403 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126924 -1.89D+02 1.46D-07 9.01D-11 1400.1 + d= 0,ls=0.0,diis 2 -152.8601126924 -1.86D-11 3.48D-08 1.18D-10 1402.2 + + + Total DFT energy = -152.860112692441 + One electron energy = -282.595569485858 + Coulomb energy = 111.745441603481 + Exchange-Corr. energy = -18.599696666790 + Nuclear repulsion energy = 36.589711856726 + + Numeric. integr. density = 19.999999998570 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00383462 y = 0.05770456 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205900505386 -0.453456640211 0.000000000000 + -0.453456640211 8.258041458418 0.000000000000 + 0.000000000000 0.000000000000 283.067136300017 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124346 2.880217 0.000000 0.000032 -0.000027 0.000000 + 2 H 1.538312 3.585556 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110412 1.073176 0.000000 -0.000020 0.000122 0.000000 + 4 O 0.109957 -2.632318 0.000000 -0.000005 -0.000094 0.000000 + 5 H -0.778708 -3.265316 -1.443226 0.000000 -0.000008 0.000002 + 6 H -0.778708 -3.265316 1.443226 0.000000 -0.000008 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.04 | + ---------------------------------------- + | WALL | 0.01 | 6.04 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06580096 1.52414540 0.00000000 + 2 H 1.0000 0.81403991 1.89739486 0.00000000 + 3 H 1.0000 0.05842778 0.56790045 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05818663 -1.39296261 0.00000000 + 2 H 1.0000 -0.41207455 -1.72793111 -0.76372262 + 3 H 1.0000 -0.41207455 -1.72793111 0.76372262 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133689,17 +42031,128 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1411.5 + Time prior to 1st pass: 1411.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148403 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746183 -8.56D+01 1.58D-08 3.01D-12 1412.0 + d= 0,ls=0.0,diis 2 -76.4264746183 0.00D+00 8.38D-09 3.50D-12 1412.5 + + + Total DFT energy = -76.426474618260 + One electron energy = -123.034337473481 + Coulomb energy = 46.734624107770 + Exchange-Corr. energy = -9.292515532613 + Nuclear repulsion energy = 9.165754280064 + + Numeric. integr. density = 10.000000012048 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01817120 y = 2.81856876 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723895375678 -0.872265366058 0.000000000000 + -0.872265366058 2.638572736787 0.000000000000 + 0.000000000000 0.000000000000 6.362468112465 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133748,12 +42201,101 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124346 2.880217 0.000000 0.000444 0.008021 0.000000 + 2 H 1.538312 3.585556 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110412 1.073176 0.000000 0.000592 -0.008075 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133803,17 +42345,130 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1414.2 + Time prior to 1st pass: 1414.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148403 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904155 -8.56D+01 3.61D-08 4.97D-12 1417.8 + d= 0,ls=0.0,diis 2 -76.4265904155 -3.13D-13 8.52D-09 5.32D-12 1421.3 + + + Total DFT energy = -76.426590415523 + One electron energy = -123.036146905533 + Coulomb energy = 46.736677548091 + Exchange-Corr. energy = -9.292875338146 + Nuclear repulsion energy = 9.165754280064 + + Numeric. integr. density = 10.000000013478 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01817120 y = 2.81856876 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723895375678 -0.872265366058 0.000000000000 + -0.872265366058 2.638572736787 0.000000000000 + 0.000000000000 0.000000000000 6.362468112465 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133833,74 +42488,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133925,87 +42512,111 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + + NWChem DFT Gradient Module + -------------------------- + + - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + charge = 0.00 + wavefunction = closed shell - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + DFT ENERGY GRADIENTS - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + atom coordinates gradient + x y z x y z + 1 O -0.124346 2.880217 0.000000 0.000468 0.008003 0.000000 + 2 H 1.538312 3.585556 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.110412 1.073176 0.000000 0.000587 -0.008004 -0.000000 + 4 bqO 0.109957 -2.632318 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778708 -3.265316 -1.443226 0.000000 -0.000004 0.000001 + 6 bqH -0.778708 -3.265316 1.443226 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134055,6 +42666,129 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1435.9 + Time prior to 1st pass: 1435.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148403 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300053 -8.56D+01 7.84D-08 1.17D-11 1436.5 + d= 0,ls=0.0,diis 2 -76.4265300053 -1.68D-12 2.43D-08 3.09D-12 1437.0 + + + Total DFT energy = -76.426530005345 + One electron energy = -123.077660028178 + Coulomb energy = 46.756228158190 + Exchange-Corr. energy = -9.295082673825 + Nuclear repulsion energy = 9.189984538468 + + Numeric. integr. density = 10.000000012937 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.01050197 y = -2.70315964 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.915660688097 -1.006955965543 0.000000000000 + -1.006955965543 5.612065028512 0.000000000000 + 0.000000000000 0.000000000000 2.130920052822 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134073,6 +42807,131 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109957 -2.632318 0.000000 0.000177 0.000126 0.000000 + 2 H -0.778708 -3.265316 -1.443226 -0.000088 -0.000063 -0.001226 + 3 H -0.778708 -3.265316 1.443226 -0.000088 -0.000063 0.001226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134121,41 +42980,130 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1438.6 + Time prior to 1st pass: 1438.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148403 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411621 -8.56D+01 1.54D-07 7.65D-11 1442.2 + d= 0,ls=0.0,diis 2 -76.4266411621 -4.93D-12 3.60D-08 9.64D-11 1445.7 + + + Total DFT energy = -76.426641162098 + One electron energy = -123.079224361288 + Coulomb energy = 46.758013140637 + Exchange-Corr. energy = -9.295414479914 + Nuclear repulsion energy = 9.189984538468 + + Numeric. integr. density = 10.000000013805 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01050197 y = -2.70315964 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.915660688097 -1.006955965543 0.000000000000 + -1.006955965543 5.612065028512 0.000000000000 + 0.000000000000 0.000000000000 2.130920052822 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134193,6 +43141,176 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124346 2.880217 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538312 3.585556 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110412 1.073176 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109957 -2.632318 0.000000 0.000165 0.000123 0.000000 + 5 H -0.778708 -3.265316 -1.443226 -0.000086 -0.000082 -0.001219 + 6 H -0.778708 -3.265316 1.443226 -0.000086 -0.000082 0.001219 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124346 2.880217 0.000000 0.000010 -0.000021 -0.000000 + 2 H 1.538312 3.585556 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.110412 1.073176 0.000000 -0.000014 0.000030 0.000000 + 4 O 0.109957 -2.632318 0.000000 0.000011 -0.000038 0.000000 + 5 H -0.778708 -3.265316 -1.443226 -0.000003 0.000015 -0.000006 + 6 H -0.778708 -3.265316 1.443226 -0.000003 0.000015 0.000006 + + + + BSSE error = 0.000115797263 + Supermolecular energy = -152.860112692441 + Corrected energy = -152.859996895177 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -152.85999690 1.1D-09 0.00002 0.00001 0.00012 0.00021 1460.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96086 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.59094 0.00000 + 7 Bend 2 1 3 105.58580 0.00000 + 8 Bend 3 4 5 110.48317 -0.00001 + 9 Bend 3 4 6 110.48317 -0.00001 + 10 Bend 5 4 6 105.82240 0.00001 + 11 Torsion 1 3 4 5 58.37961 -0.00000 + 12 Torsion 1 3 4 6 -58.37961 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134223,18 +43341,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134266,12 +43372,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -134290,14 +43396,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -134306,11 +43412,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -134325,7 +43431,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -134341,69 +43447,309 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1460.5 + Time prior to 1st pass: 1460.5 + Local filesystem for scratch_dir - Time after variat. SCF: 192.3 - Time prior to 1st pass: 192.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148403 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127837 -1.89D+02 2.38D-07 2.61D-10 192.6 - d= 0,ls=0.0,diis 2 -152.8601127837 -1.44D-11 5.57D-08 3.60D-10 192.9 + d= 0,ls=0.0,diis 1 -152.8601126710 -1.89D+02 2.73D-06 1.92D-07 1462.7 + d= 0,ls=0.0,diis 2 -152.8601126911 -2.01D-08 1.18D-06 9.64D-09 1464.9 + d= 0,ls=0.0,diis 3 -152.8601126912 -7.70D-11 4.06D-07 1.11D-08 1467.1 - Total DFT energy = -152.860112783717 - One electron energy = -282.495335753165 - Coulomb energy = 111.695297043622 - Exchange-Corr. energy = -18.599489941272 - Nuclear repulsion energy = 36.539415867098 + Total DFT energy = -152.860112691224 + One electron energy = -282.595749258842 + Coulomb energy = 111.745625479963 + Exchange-Corr. energy = -18.599713160672 + Nuclear repulsion energy = 36.589724248328 - Numeric. integr. density = 19.999999999763 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998603 + Total iterative time = 6.6s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00389578 y = 0.05784149 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205909648919 -0.463325499879 0.000000000000 + -0.463325499879 8.257250706242 0.000000000000 + 0.000000000000 0.000000000000 283.066351869605 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06577950 1.52422239 0.00000000 + 2 H 1.0000 0.81410287 1.89737328 0.00000000 + 3 H 1.0000 0.05834522 0.56796283 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05808738 -1.39286545 0.00000000 + 2 H 1.0000 -0.41202585 -1.72803859 -0.76372275 + 3 H 1.0000 -0.41202585 -1.72803859 0.76372275 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1467.1 + Time prior to 1st pass: 1467.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148383 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746009 -8.56D+01 1.05D-06 2.37D-08 1467.6 + d= 0,ls=0.0,diis 2 -76.4264746035 -2.61D-09 1.77D-07 3.36D-10 1468.2 + d= 0,ls=0.0,diis 3 -76.4264746035 -5.42D-11 5.03D-08 1.04D-11 1468.7 + + + Total DFT energy = -76.426474603515 + One electron energy = -123.034326478062 + Coulomb energy = 46.734615514895 + Exchange-Corr. energy = -9.292514520474 + Nuclear repulsion energy = 9.165750880127 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.6s + center of mass -------------- - x = -0.00490024 y = 0.06080799 z = 0.00000000 + x = -0.01813726 y = 2.81870228 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718130886722 -0.748726815234 0.000000000000 - -0.748726815234 8.244346722134 0.000000000000 - 0.000000000000 0.000000000000 284.566389985254 + 3.723704554543 -0.872375955277 0.000000000000 + -0.872375955277 2.638767871950 0.000000000000 + 0.000000000000 0.000000000000 6.362472426493 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134453,197 +43799,136 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Forcing the number of linearly dependent vectors to be 0 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Loading old vectors from job with title : - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Time after variat. SCF: 1468.7 + Time prior to 1st pass: 1468.7 + Local filesystem for scratch_dir - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148383 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903992 -8.56D+01 1.50D-06 3.04D-08 1472.3 + d= 0,ls=0.0,diis 2 -76.4265904022 -3.06D-09 4.00D-07 1.46D-09 1475.8 + d= 0,ls=0.0,diis 3 -76.4265904022 -1.96D-12 1.50D-07 1.82D-09 1479.4 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total DFT energy = -76.426590402249 + One electron energy = -123.036056937947 + Coulomb energy = 46.736579005595 + Exchange-Corr. energy = -9.292863350022 + Nuclear repulsion energy = 9.165750880127 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: + Numeric. integr. density = 10.000000013479 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total iterative time = 10.7s - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + center of mass + -------------- + x = -0.01813726 y = 2.81870228 z = 0.00000000 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + moments of inertia (a.u.) + ------------------ + 3.723704554543 -0.872375955277 0.000000000000 + -0.872375955277 2.638767871950 0.000000000000 + 0.000000000000 0.000000000000 6.362472426493 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134693,173 +43978,134 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Forcing the number of linearly dependent vectors to be 0 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Loading old vectors from job with title : - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Time after variat. SCF: 1479.4 + Time prior to 1st pass: 1479.4 + Local filesystem for scratch_dir - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148373 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299885 -8.56D+01 3.76D-06 1.61D-07 1479.9 + d= 0,ls=0.0,diis 2 -76.4265300051 -1.66D-08 4.59D-07 2.70D-09 1480.5 + d= 0,ls=0.0,diis 3 -76.4265300054 -3.72D-10 2.21D-07 9.83D-11 1481.0 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Total DFT energy = -76.426530005428 + One electron energy = -123.077665265158 + Coulomb energy = 46.756224283256 + Exchange-Corr. energy = -9.295082166110 + Nuclear repulsion energy = 9.189993142585 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Numeric. integr. density = 10.000000012905 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Total iterative time = 1.6s - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + center of mass + -------------- + x = 0.01034569 y = -2.70301930 z = 0.00000000 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + moments of inertia (a.u.) + ------------------ + 4.916538760967 -1.007254146729 0.000000000000 + -1.007254146729 5.611177045652 0.000000000000 + 0.000000000000 0.000000000000 2.130907321063 + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134909,35 +44155,200 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1481.0 + Time prior to 1st pass: 1481.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148373 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411292 -8.56D+01 2.55D-06 1.63D-07 1484.6 + d= 0,ls=0.0,diis 2 -76.4266411465 -1.74D-08 1.10D-06 7.38D-09 1488.1 + d= 0,ls=0.0,diis 3 -76.4266411467 -1.31D-10 3.61D-07 8.09D-09 1491.6 + + + Total DFT energy = -76.426641146662 + One electron energy = -123.079405989199 + Coulomb energy = 46.758210148537 + Exchange-Corr. energy = -9.295438448584 + Nuclear repulsion energy = 9.189993142585 + + Numeric. integr. density = 10.000000013820 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.01034569 y = -2.70301930 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.916538760967 -1.007254146729 0.000000000000 + -1.007254146729 5.611177045652 0.000000000000 + 0.000000000000 0.000000000000 2.130907321063 + + BSSE error = 0.000115798734 + Supermolecular energy = -152.860112691224 + Corrected energy = -152.859996892490 + + Line search: + step= 1.00 grad=-1.3D-08 hess= 1.5D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06577950 1.52422239 0.00000000 + 2 H 1.0000 0.81410287 1.89737328 0.00000000 + 3 H 1.0000 0.05834522 0.56796283 0.00000000 + 4 O 8.0000 0.05808738 -1.39286545 0.00000000 + 5 H 1.0000 -0.41202585 -1.72803859 -0.76372275 + 6 H 1.0000 -0.41202585 -1.72803859 0.76372275 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897242483 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0248320925 0.1135999072 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134987,24 +44398,25 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -135023,14 +44435,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -135039,11 +44451,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -135058,7 +44470,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -135068,6 +44480,77 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1491.7 + Time prior to 1st pass: 1491.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148373 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126921 -1.89D+02 1.39D-07 8.25D-11 1493.9 + d= 0,ls=0.0,diis 2 -152.8601126921 9.95D-12 3.32D-08 1.09D-10 1496.1 + + + Total DFT energy = -152.860112692129 + One electron energy = -282.595631679418 + Coulomb energy = 111.745492524098 + Exchange-Corr. energy = -18.599697785137 + Nuclear repulsion energy = 36.589724248328 + + Numeric. integr. density = 19.999999998604 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00389578 y = 0.05784149 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205909648919 -0.463325499879 0.000000000000 + -0.463325499879 8.257250706242 0.000000000000 + 0.000000000000 0.000000000000 283.066351869605 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135080,11 +44563,110 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -135096,39 +44678,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000020 -0.000003 0.000000 - 2 H 1.543067 3.590235 0.000000 -0.000002 0.000014 0.000000 - 3 H 0.106309 1.083716 0.000000 -0.000005 0.000091 0.000000 - 4 O 0.105358 -2.635891 0.000000 -0.000014 -0.000054 0.000000 - 5 H -0.777753 -3.276655 -1.443165 0.000001 -0.000024 0.000008 - 6 H -0.777753 -3.276655 1.443165 0.000001 -0.000024 -0.000008 - + 1 O -0.124305 2.880363 0.000000 0.000031 -0.000026 0.000000 + 2 H 1.538431 3.585516 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110256 1.073294 0.000000 -0.000019 0.000121 0.000000 + 4 O 0.109769 -2.632134 0.000000 -0.000006 -0.000092 0.000000 + 5 H -0.778616 -3.265519 -1.443227 0.000000 -0.000009 0.000002 + 6 H -0.778616 -3.265519 1.443227 0.000000 -0.000009 -0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472286 1.52998354 0.00000000 - 2 H 1.0000 0.81655604 1.89987087 0.00000000 - 3 H 1.0000 0.05625647 0.57347783 0.00000000 - + 1 O 8.0000 -0.06577950 1.52422239 0.00000000 + 2 H 1.0000 0.81410287 1.89737328 0.00000000 + 3 H 1.0000 0.05834522 0.56796283 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -135137,26 +44719,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05575321 -1.39485361 0.00000000 - 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 - 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 - + 1 O 8.0000 0.05808738 -1.39286545 0.00000000 + 2 H 1.0000 -0.41202585 -1.72803859 -0.76372275 + 3 H 1.0000 -0.41202585 -1.72803859 0.76372275 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -135165,576 +44747,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135796,7 +44814,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -135815,14 +44833,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -135835,7 +44853,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -135850,7 +44868,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -135866,45 +44884,46 @@ task dft optimize - Time after variat. SCF: 194.6 - Time prior to 1st pass: 194.6 + Time after variat. SCF: 1505.3 + Time prior to 1st pass: 1505.3 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148373 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770293 -8.56D+01 8.48D-08 7.96D-11 194.7 - d= 0,ls=0.0,diis 2 -76.4264770293 2.96D-12 4.50D-08 1.17D-10 194.8 + d= 0,ls=0.0,diis 1 -76.4264746035 -8.56D+01 9.35D-09 1.14D-12 1505.8 + d= 0,ls=0.0,diis 2 -76.4264746035 -5.68D-14 4.04D-09 3.57D-13 1506.3 - Total DFT energy = -76.426477029275 - One electron energy = -123.035543931460 - Coulomb energy = 46.735196000992 - Exchange-Corr. energy = -9.292588335207 - Nuclear repulsion energy = 9.166459236400 + Total DFT energy = -76.426474603516 + One electron energy = -123.034326178454 + Coulomb energy = 46.734615172316 + Exchange-Corr. energy = -9.292514477505 + Nuclear repulsion energy = 9.165750880127 - Numeric. integr. density = 10.000000013629 + Numeric. integr. density = 10.000000012047 - Total iterative time = 0.2s + Total iterative time = 1.0s center of mass -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 + x = -0.01813726 y = 2.81870228 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 + 3.723704554543 -0.872375955277 0.000000000000 + -0.872375955277 2.638767871950 0.000000000000 + 0.000000000000 0.000000000000 6.362472426493 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135953,571 +44972,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -136536,14 +44991,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -136556,7 +45011,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -136571,7 +45026,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -136580,12 +45035,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -136596,586 +45051,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000428 0.007880 -0.000000 - 2 H 1.543067 3.590235 0.000000 -0.001013 0.000022 -0.000000 - 3 H 0.106309 1.083716 0.000000 0.000585 -0.007903 0.000000 - + 1 O -0.124305 2.880363 0.000000 0.000445 0.008022 0.000000 + 2 H 1.538431 3.585516 0.000000 -0.001037 0.000054 -0.000000 + 3 H 0.110256 1.073294 0.000000 0.000592 -0.008076 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137237,7 +45128,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -137256,14 +45147,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -137272,13 +45163,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -137293,7 +45184,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -137309,45 +45200,46 @@ task dft optimize - Time after variat. SCF: 195.4 - Time prior to 1st pass: 195.4 + Time after variat. SCF: 1508.0 + Time prior to 1st pass: 1508.0 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148373 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919416 -8.56D+01 1.30D-07 7.29D-11 195.8 - d= 0,ls=0.0,diis 2 -76.4265919416 -2.27D-12 3.36D-08 8.64D-11 196.2 + d= 0,ls=0.0,diis 1 -76.4265904024 -8.56D+01 3.54D-08 4.76D-12 1511.6 + d= 0,ls=0.0,diis 2 -76.4265904024 1.42D-14 8.32D-09 5.06D-12 1515.1 - Total DFT energy = -76.426591941554 - One electron energy = -123.037341766944 - Coulomb energy = 46.737237139986 - Exchange-Corr. energy = -9.292946550996 - Nuclear repulsion energy = 9.166459236400 + Total DFT energy = -76.426590402396 + One electron energy = -123.036140618526 + Coulomb energy = 46.736674314295 + Exchange-Corr. energy = -9.292874978292 + Nuclear repulsion energy = 9.165750880127 - Numeric. integr. density = 10.000000014655 + Numeric. integr. density = 10.000000013479 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = -0.01632542 y = 2.82921814 z = 0.00000000 + x = -0.01813726 y = 2.81870228 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715844914642 -0.875121365307 0.000000000000 - -0.875121365307 2.645551599004 0.000000000000 - 0.000000000000 0.000000000000 6.361396513647 + 3.723704554543 -0.872375955277 0.000000000000 + -0.872375955277 2.638767871950 0.000000000000 + 0.000000000000 0.000000000000 6.362472426493 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137396,571 +45288,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -137979,14 +45307,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -137995,13 +45323,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -138016,7 +45344,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -138025,12 +45353,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -138041,2030 +45369,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122308 2.891250 0.000000 0.000450 0.007865 -0.000000 - 2 H 1.543067 3.590235 0.000000 -0.001028 0.000029 0.000000 - 3 H 0.106309 1.083716 0.000000 0.000581 -0.007832 -0.000000 - 4 bqO 0.105358 -2.635891 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777753 -3.276655 -1.443165 0.000000 -0.000004 0.000001 - 6 bqH -0.777753 -3.276655 1.443165 0.000000 -0.000004 -0.000001 - + 1 O -0.124305 2.880363 0.000000 0.000469 0.008005 0.000000 + 2 H 1.538431 3.585516 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.110256 1.073294 0.000000 0.000587 -0.008005 -0.000000 + 4 bqO 0.109769 -2.632134 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778616 -3.265519 -1.443227 0.000000 -0.000004 0.000001 + 6 bqH -0.778616 -3.265519 1.443227 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.92 | + | CPU | 0.01 | 8.41 | ---------------------------------------- - | WALL | 0.01 | 0.92 | + | WALL | 0.01 | 8.41 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 198.1 - Time prior to 1st pass: 198.1 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298239 -8.56D+01 1.29D-07 1.02D-10 198.2 - d= 0,ls=0.0,diis 2 -76.4265298239 3.10D-12 5.30D-08 1.50D-10 198.3 - - - Total DFT energy = -76.426529823930 - One electron energy = -123.077999783736 - Coulomb energy = 46.756404481786 - Exchange-Corr. energy = -9.295104200818 - Nuclear repulsion energy = 9.190169678839 - - Numeric. integr. density = 10.000000014546 - - Total iterative time = 0.2s - - - - center of mass - -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 6.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.105358 -2.635891 0.000000 0.000161 0.000117 0.000000 - 2 H -0.777753 -3.276655 -1.443165 -0.000081 -0.000058 -0.001205 - 3 H -0.777753 -3.276655 1.443165 -0.000081 -0.000058 0.001205 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.07 | - ---------------------------------------- - | WALL | 0.00 | 0.07 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -140126,12 +45449,12 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 6 + No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -140140,19 +45463,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 + AO basis - number of functions: 92 + number of shells: 32 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -140160,14 +45483,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 Grid pruning is: on - Number of quadrature shells: 600 + Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -140182,7 +45503,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -140198,45 +45519,189 @@ task dft optimize - Time after variat. SCF: 198.9 - Time prior to 1st pass: 198.9 + Time after variat. SCF: 1529.7 + Time prior to 1st pass: 1529.7 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148373 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400852 -8.56D+01 2.11D-07 1.76D-10 199.3 - d= 0,ls=0.0,diis 2 -76.4266400852 -1.39D-12 5.61D-08 2.47D-10 199.7 + d= 0,ls=0.0,diis 1 -76.4265300054 -8.56D+01 8.04D-08 2.01D-11 1530.3 + d= 0,ls=0.0,diis 2 -76.4265300054 -1.02D-12 2.49D-08 1.88D-11 1530.8 - Total DFT energy = -76.426640085186 - One electron energy = -123.079461177105 - Coulomb energy = 46.758072045852 - Exchange-Corr. energy = -9.295420632771 - Nuclear repulsion energy = 9.190169678839 + Total DFT energy = -76.426530005450 + One electron energy = -123.077663292629 + Coulomb energy = 46.756222037486 + Exchange-Corr. energy = -9.295081892891 + Nuclear repulsion energy = 9.189993142585 - Numeric. integr. density = 10.000000015178 + Numeric. integr. density = 10.000000012910 - Total iterative time = 0.8s + Total iterative time = 1.1s center of mass -------------- - x = 0.00652495 y = -2.70760217 z = 0.00000000 + x = 0.01034569 y = -2.70301930 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933007707134 -1.012939203605 0.000000000000 - -1.012939203605 5.594093109887 0.000000000000 - 0.000000000000 0.000000000000 2.131013193420 + 4.916538760967 -1.007254146729 0.000000000000 + -1.007254146729 5.611177045652 0.000000000000 + 0.000000000000 0.000000000000 2.130907321063 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109769 -2.632134 0.000000 0.000175 0.000125 0.000000 + 2 H -0.778616 -3.265519 -1.443227 -0.000088 -0.000063 -0.001225 + 3 H -0.778616 -3.265519 1.443227 -0.000088 -0.000063 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -140286,570 +45751,19 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -140868,14 +45782,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -140884,13 +45798,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -140905,7 +45819,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -140915,11 +45829,171 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 + Forcing the number of linearly dependent vectors to be 0 + Loading old vectors from job with title : + + + + Time after variat. SCF: 1532.4 + Time prior to 1st pass: 1532.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148373 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411473 -8.56D+01 1.47D-07 7.01D-11 1536.0 + d= 0,ls=0.0,diis 2 -76.4266411473 -3.44D-12 3.45D-08 8.87D-11 1539.5 + + + Total DFT energy = -76.426641147324 + One electron energy = -123.079238743030 + Coulomb energy = 46.758019669747 + Exchange-Corr. energy = -9.295415216626 + Nuclear repulsion energy = 9.189993142585 + + Numeric. integr. density = 10.000000013820 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01034569 y = -2.70301930 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.916538760967 -1.007254146729 0.000000000000 + -1.007254146729 5.611177045652 0.000000000000 + 0.000000000000 0.000000000000 2.130907321063 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -140930,19 +46004,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.122308 2.891250 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543067 3.590235 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106309 1.083716 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105358 -2.635891 0.000000 0.000151 0.000115 0.000000 - 5 H -0.777753 -3.276655 -1.443165 -0.000079 -0.000078 -0.001197 - 6 H -0.777753 -3.276655 1.443165 -0.000079 -0.000078 0.001197 - + 1 bqO -0.124305 2.880363 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538431 3.585516 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.110256 1.073294 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109769 -2.632134 0.000000 0.000164 0.000122 0.000000 + 5 H -0.778616 -3.265519 -1.443227 -0.000085 -0.000081 -0.001218 + 6 H -0.778616 -3.265519 1.443227 -0.000085 -0.000081 0.001218 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.94 | + | CPU | 0.01 | 8.53 | ---------------------------------------- - | WALL | 0.01 | 0.94 | + | WALL | 0.01 | 8.53 | ---------------------------------------- @@ -140950,24 +46024,19421 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122308 2.891250 0.000000 -0.000001 0.000000 0.000000 - 2 H 1.543067 3.590235 0.000000 0.000002 0.000000 -0.000000 - 3 H 0.106309 1.083716 0.000000 0.000001 -0.000001 -0.000000 - 4 O 0.105358 -2.635891 0.000000 0.000000 0.000001 0.000000 - 5 H -0.777753 -3.276655 -1.443165 -0.000001 -0.000000 -0.000001 - 6 H -0.777753 -3.276655 1.443165 -0.000001 -0.000000 0.000001 + 1 O -0.124305 2.880363 0.000000 0.000010 -0.000020 -0.000000 + 2 H 1.538431 3.585516 0.000000 -0.000003 0.000000 0.000000 + 3 H 0.110256 1.073294 0.000000 -0.000013 0.000028 0.000000 + 4 O 0.109769 -2.632134 0.000000 0.000010 -0.000036 0.000000 + 5 H -0.778616 -3.265519 -1.443227 -0.000002 0.000014 -0.000006 + 6 H -0.778616 -3.265519 1.443227 -0.000002 0.000014 0.000006 + + + BSSE error = 0.000115798880 + Supermolecular energy = -152.860112692129 + Corrected energy = -152.859996893249 - - BSSE error = 0.000114912279 - Supermolecular energy = -152.860112783717 - Corrected energy = -152.859997871438 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.85999787 -2.0D-08 0.00000 0.00000 0.00023 0.00061 201.6 +@ 8 -152.85999689 1.9D-09 0.00002 0.00001 0.00012 0.00020 1554.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96083 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.59669 0.00000 + 7 Bend 2 1 3 105.58563 0.00000 + 8 Bend 3 4 5 110.49652 -0.00001 + 9 Bend 3 4 6 110.49652 -0.00001 + 10 Bend 5 4 6 105.82257 0.00001 + 11 Torsion 1 3 4 5 58.38782 -0.00000 + 12 Torsion 1 3 4 6 -58.38782 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1554.2 + Time prior to 1st pass: 1554.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148373 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126725 -1.89D+02 2.58D-06 1.72D-07 1556.4 + d= 0,ls=0.0,diis 2 -152.8601126905 -1.80D-08 1.12D-06 8.67D-09 1558.6 + d= 0,ls=0.0,diis 3 -152.8601126905 -6.83D-11 3.86D-07 9.98D-09 1560.7 + + + Total DFT energy = -152.860112690523 + One electron energy = -282.595794992350 + Coulomb energy = 111.745664460364 + Exchange-Corr. energy = -18.599712719178 + Nuclear repulsion energy = 36.589730560640 + + Numeric. integr. density = 19.999999998572 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00395336 y = 0.05797117 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205811032624 -0.472588320742 0.000000000000 + -0.472588320742 8.256518006304 0.000000000000 + 0.000000000000 0.000000000000 283.065505925433 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06575944 1.52429506 0.00000000 + 2 H 1.0000 0.81416316 1.89735189 0.00000000 + 3 H 1.0000 0.05826566 0.56802138 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05799409 -1.39277318 0.00000000 + 2 H 1.0000 -0.41197960 -1.72813964 -0.76372342 + 3 H 1.0000 -0.41197960 -1.72813964 0.76372342 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1560.8 + Time prior to 1st pass: 1560.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148353 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745856 -8.56D+01 1.01D-06 2.17D-08 1561.3 + d= 0,ls=0.0,diis 2 -76.4264745880 -2.39D-09 1.70D-07 3.07D-10 1561.8 + d= 0,ls=0.0,diis 3 -76.4264745881 -4.97D-11 4.82D-08 1.04D-11 1562.3 + + + Total DFT energy = -76.426474588062 + One electron energy = -123.034317221881 + Coulomb energy = 46.734612807951 + Exchange-Corr. energy = -9.292514223006 + Nuclear repulsion energy = 9.165744048874 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01810563 y = 2.81882817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723523800638 -0.872483578897 0.000000000000 + -0.872483578897 2.638957711191 0.000000000000 + 0.000000000000 0.000000000000 6.362481511828 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1562.3 + Time prior to 1st pass: 1562.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148353 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903857 -8.56D+01 1.42D-06 2.78D-08 1565.9 + d= 0,ls=0.0,diis 2 -76.4265903885 -2.79D-09 3.78D-07 1.29D-09 1569.4 + d= 0,ls=0.0,diis 3 -76.4265903885 -3.10D-12 1.42D-07 1.62D-09 1572.9 + + + Total DFT energy = -76.426590388482 + One electron energy = -123.036049653341 + Coulomb energy = 46.736578545651 + Exchange-Corr. energy = -9.292863329666 + Nuclear repulsion energy = 9.165744048874 + + Numeric. integr. density = 10.000000013479 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01810563 y = 2.81882817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723523800638 -0.872483578897 0.000000000000 + -0.872483578897 2.638957711191 0.000000000000 + 0.000000000000 0.000000000000 6.362481511828 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1573.0 + Time prior to 1st pass: 1573.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299878 -8.56D+01 3.56D-06 1.43D-07 1573.5 + d= 0,ls=0.0,diis 2 -76.4265300026 -1.48D-08 4.33D-07 2.40D-09 1574.0 + d= 0,ls=0.0,diis 3 -76.4265300029 -3.33D-10 2.09D-07 7.92D-11 1574.5 + + + Total DFT energy = -76.426530002889 + One electron energy = -123.077678857002 + Coulomb energy = 46.756237065354 + Exchange-Corr. energy = -9.295083690371 + Nuclear repulsion energy = 9.189995479130 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.01019890 y = -2.70288582 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.917374698789 -1.007535924809 0.000000000000 + -1.007535924809 5.610345744221 0.000000000000 + 0.000000000000 0.000000000000 2.130897329514 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1574.6 + Time prior to 1st pass: 1574.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411146 -8.56D+01 2.41D-06 1.46D-07 1578.2 + d= 0,ls=0.0,diis 2 -76.4266411301 -1.55D-08 1.04D-06 6.66D-09 1581.7 + d= 0,ls=0.0,diis 3 -76.4266411302 -1.17D-10 3.42D-07 7.32D-09 1585.2 + + + Total DFT energy = -76.426641130189 + One electron energy = -123.079401031891 + Coulomb energy = 46.758201800626 + Exchange-Corr. energy = -9.295437378055 + Nuclear repulsion energy = 9.189995479130 + + Numeric. integr. density = 10.000000013824 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.01019890 y = -2.70288582 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.917374698789 -1.007535924809 0.000000000000 + -1.007535924809 5.610345744221 0.000000000000 + 0.000000000000 0.000000000000 2.130897329514 + + BSSE error = 0.000115800420 + Supermolecular energy = -152.860112690523 + Corrected energy = -152.859996890103 + + Line search: + step= 1.00 grad=-1.1D-08 hess= 1.5D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06575944 1.52429506 0.00000000 + 2 H 1.0000 0.81416316 1.89735189 0.00000000 + 3 H 1.0000 0.05826566 0.56802138 0.00000000 + 4 O 8.0000 0.05799409 -1.39277318 0.00000000 + 5 H 1.0000 -0.41197960 -1.72813964 -0.76372342 + 6 H 1.0000 -0.41197960 -1.72813964 0.76372342 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897305606 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0258008465 0.1157817222 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1585.2 + Time prior to 1st pass: 1585.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126913 -1.89D+02 1.31D-07 7.36D-11 1587.4 + d= 0,ls=0.0,diis 2 -152.8601126913 -3.48D-11 3.14D-08 9.69D-11 1589.6 + + + Total DFT energy = -152.860112691339 + One electron energy = -282.595681992232 + Coulomb energy = 111.745536669864 + Exchange-Corr. energy = -18.599697929611 + Nuclear repulsion energy = 36.589730560640 + + Numeric. integr. density = 19.999999998572 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00395336 y = 0.05797117 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205811032624 -0.472588320742 0.000000000000 + -0.472588320742 8.256518006304 0.000000000000 + 0.000000000000 0.000000000000 283.065505925433 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124267 2.880500 0.000000 0.000031 -0.000026 0.000000 + 2 H 1.538545 3.585475 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110106 1.073405 0.000000 -0.000018 0.000119 0.000000 + 4 O 0.109593 -2.631960 0.000000 -0.000007 -0.000090 0.000000 + 5 H -0.778529 -3.265710 -1.443228 0.000000 -0.000010 0.000002 + 6 H -0.778529 -3.265710 1.443228 0.000000 -0.000010 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06575944 1.52429506 0.00000000 + 2 H 1.0000 0.81416316 1.89735189 0.00000000 + 3 H 1.0000 0.05826566 0.56802138 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05799409 -1.39277318 0.00000000 + 2 H 1.0000 -0.41197960 -1.72813964 -0.76372342 + 3 H 1.0000 -0.41197960 -1.72813964 0.76372342 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1598.8 + Time prior to 1st pass: 1598.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745881 -8.56D+01 1.31D-08 2.11D-12 1599.4 + d= 0,ls=0.0,diis 2 -76.4264745881 -2.56D-13 6.85D-09 2.17D-12 1599.9 + + + Total DFT energy = -76.426474588063 + One electron energy = -123.034317821216 + Coulomb energy = 46.734613488579 + Exchange-Corr. energy = -9.292514304300 + Nuclear repulsion energy = 9.165744048874 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01810563 y = 2.81882817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723523800638 -0.872483578897 0.000000000000 + -0.872483578897 2.638957711191 0.000000000000 + 0.000000000000 0.000000000000 6.362481511828 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124267 2.880500 0.000000 0.000445 0.008023 -0.000000 + 2 H 1.538545 3.585475 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110106 1.073405 0.000000 0.000591 -0.008077 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1601.5 + Time prior to 1st pass: 1601.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903886 -8.56D+01 3.39D-08 4.42D-12 1605.1 + d= 0,ls=0.0,diis 2 -76.4265903886 -8.67D-13 8.05D-09 4.76D-12 1608.6 + + + Total DFT energy = -76.426590388613 + One electron energy = -123.036128335451 + Coulomb energy = 46.736668160871 + Exchange-Corr. energy = -9.292874262908 + Nuclear repulsion energy = 9.165744048874 + + Numeric. integr. density = 10.000000013480 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01810563 y = 2.81882817 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723523800638 -0.872483578897 0.000000000000 + -0.872483578897 2.638957711191 0.000000000000 + 0.000000000000 0.000000000000 6.362481511828 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124267 2.880500 0.000000 0.000469 0.008006 0.000000 + 2 H 1.538545 3.585475 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.110106 1.073405 0.000000 0.000586 -0.008006 -0.000000 + 4 bqO 0.109593 -2.631960 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778529 -3.265710 -1.443228 0.000000 -0.000004 0.000001 + 6 bqH -0.778529 -3.265710 1.443228 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.46 | + ---------------------------------------- + | WALL | 0.01 | 8.46 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1623.1 + Time prior to 1st pass: 1623.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300029 -8.56D+01 7.01D-08 9.25D-12 1623.7 + d= 0,ls=0.0,diis 2 -76.4265300029 -9.81D-13 2.20D-08 2.21D-12 1624.2 + + + Total DFT energy = -76.426530002909 + One electron energy = -123.077679538776 + Coulomb energy = 46.756237841231 + Exchange-Corr. energy = -9.295083784494 + Nuclear repulsion energy = 9.189995479130 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.01019890 y = -2.70288582 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.917374698789 -1.007535924809 0.000000000000 + -1.007535924809 5.610345744221 0.000000000000 + 0.000000000000 0.000000000000 2.130897329514 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109593 -2.631960 0.000000 0.000175 0.000125 0.000000 + 2 H -0.778529 -3.265710 -1.443228 -0.000087 -0.000062 -0.001225 + 3 H -0.778529 -3.265710 1.443228 -0.000087 -0.000062 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1625.8 + Time prior to 1st pass: 1625.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411308 -8.56D+01 1.38D-07 6.20D-11 1629.4 + d= 0,ls=0.0,diis 2 -76.4266411308 -2.98D-12 3.24D-08 7.82D-11 1633.0 + + + Total DFT energy = -76.426641130787 + One electron energy = -123.079241724953 + Coulomb energy = 46.758020363825 + Exchange-Corr. energy = -9.295415248789 + Nuclear repulsion energy = 9.189995479130 + + Numeric. integr. density = 10.000000013824 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01019890 y = -2.70288582 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.917374698789 -1.007535924809 0.000000000000 + -1.007535924809 5.610345744221 0.000000000000 + 0.000000000000 0.000000000000 2.130897329514 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124267 2.880500 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538545 3.585475 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.110106 1.073405 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109593 -2.631960 0.000000 0.000163 0.000122 0.000000 + 5 H -0.778529 -3.265710 -1.443228 -0.000085 -0.000081 -0.001218 + 6 H -0.778529 -3.265710 1.443228 -0.000085 -0.000081 0.001218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.56 | + ---------------------------------------- + | WALL | 0.01 | 8.56 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124267 2.880500 0.000000 0.000009 -0.000019 -0.000000 + 2 H 1.538545 3.585475 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.110106 1.073405 0.000000 -0.000012 0.000027 0.000000 + 4 O 0.109593 -2.631960 0.000000 0.000009 -0.000034 0.000000 + 5 H -0.778529 -3.265710 -1.443228 -0.000002 0.000013 -0.000006 + 6 H -0.778529 -3.265710 1.443228 -0.000002 0.000013 0.000006 + + + + BSSE error = 0.000115800550 + Supermolecular energy = -152.860112691339 + Corrected energy = -152.859996890790 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -152.85999689 2.5D-09 0.00002 0.00001 0.00011 0.00019 1647.7 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96079 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.60227 0.00000 + 7 Bend 2 1 3 105.58547 0.00000 + 8 Bend 3 4 5 110.50908 -0.00001 + 9 Bend 3 4 6 110.50908 -0.00001 + 10 Bend 5 4 6 105.82275 0.00001 + 11 Torsion 1 3 4 5 58.39557 -0.00000 + 12 Torsion 1 3 4 6 -58.39557 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1647.8 + Time prior to 1st pass: 1647.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148333 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126727 -1.89D+02 2.47D-06 1.56D-07 1650.0 + d= 0,ls=0.0,diis 2 -152.8601126891 -1.63D-08 1.06D-06 7.79D-09 1652.1 + d= 0,ls=0.0,diis 3 -152.8601126891 -6.42D-11 3.64D-07 8.97D-09 1654.3 + + + Total DFT energy = -152.860112689123 + One electron energy = -282.595837030897 + Coulomb energy = 111.745697231401 + Exchange-Corr. energy = -18.599712418071 + Nuclear repulsion energy = 36.589739528444 + + Numeric. integr. density = 19.999999998598 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00400777 y = 0.05809484 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205870088143 -0.481370641001 0.000000000000 + -0.481370641001 8.255817873653 0.000000000000 + 0.000000000000 0.000000000000 283.064862966115 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06574023 1.52436492 0.00000000 + 2 H 1.0000 0.81422108 1.89733016 0.00000000 + 3 H 1.0000 0.05818827 0.56807771 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05790568 -1.39268575 0.00000000 + 2 H 1.0000 -0.41193526 -1.72823558 -0.76372350 + 3 H 1.0000 -0.41193526 -1.72823558 0.76372350 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1654.3 + Time prior to 1st pass: 1654.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148312 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745727 -8.56D+01 9.78D-07 2.04D-08 1654.9 + d= 0,ls=0.0,diis 2 -76.4264745750 -2.25D-09 1.65D-07 2.90D-10 1655.4 + d= 0,ls=0.0,diis 3 -76.4264745750 -4.71D-11 4.66D-08 8.88D-12 1655.9 + + + Total DFT energy = -76.426474575012 + One electron energy = -123.034307158937 + Coulomb energy = 46.734605720034 + Exchange-Corr. energy = -9.292513391660 + Nuclear repulsion energy = 9.165740255551 + + Numeric. integr. density = 10.000000012046 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01807545 y = 2.81894907 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723346301423 -0.872586353704 0.000000000000 + -0.872586353704 2.639140064203 0.000000000000 + 0.000000000000 0.000000000000 6.362486365627 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1655.9 + Time prior to 1st pass: 1655.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148312 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903743 -8.56D+01 1.36D-06 2.61D-08 1659.5 + d= 0,ls=0.0,diis 2 -76.4265903769 -2.62D-09 3.67D-07 1.23D-09 1663.0 + d= 0,ls=0.0,diis 3 -76.4265903769 -2.88D-12 1.38D-07 1.54D-09 1666.5 + + + Total DFT energy = -76.426590376946 + One electron energy = -123.036044661113 + Coulomb energy = 46.736577231889 + Exchange-Corr. energy = -9.292863203273 + Nuclear repulsion energy = 9.165740255551 + + Numeric. integr. density = 10.000000013481 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01807545 y = 2.81894907 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723346301423 -0.872586353704 0.000000000000 + -0.872586353704 2.639140064203 0.000000000000 + 0.000000000000 0.000000000000 6.362486365627 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1666.6 + Time prior to 1st pass: 1666.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299895 -8.56D+01 3.37D-06 1.29D-07 1667.1 + d= 0,ls=0.0,diis 2 -76.4265300028 -1.33D-08 4.12D-07 2.17D-09 1667.6 + d= 0,ls=0.0,diis 3 -76.4265300031 -3.00D-10 1.98D-07 7.88D-11 1668.1 + + + Total DFT energy = -76.426530003108 + One electron energy = -123.077684322692 + Coulomb energy = 46.756234567051 + Exchange-Corr. energy = -9.295083354952 + Nuclear repulsion energy = 9.190003107485 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.01005992 y = -2.70275939 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918162088474 -1.007802110118 0.000000000000 + -1.007802110118 5.609549240919 0.000000000000 + 0.000000000000 0.000000000000 2.130886333712 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1668.2 + Time prior to 1st pass: 1668.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411030 -8.56D+01 2.29D-06 1.31D-07 1671.8 + d= 0,ls=0.0,diis 2 -76.4266411170 -1.40D-08 9.81D-07 5.91D-09 1675.3 + d= 0,ls=0.0,diis 3 -76.4266411171 -1.09D-10 3.22D-07 6.46D-09 1678.8 + + + Total DFT energy = -76.426641117123 + One electron energy = -123.079403803199 + Coulomb energy = 46.758196224523 + Exchange-Corr. energy = -9.295436645932 + Nuclear repulsion energy = 9.190003107485 + + Numeric. integr. density = 10.000000013833 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.01005992 y = -2.70275939 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918162088474 -1.007802110118 0.000000000000 + -1.007802110118 5.609549240919 0.000000000000 + 0.000000000000 0.000000000000 2.130886333712 + + BSSE error = 0.000115801934 + Supermolecular energy = -152.860112689123 + Corrected energy = -152.859996887190 + + Line search: + step= 1.00 grad=-1.0D-08 hess= 1.4D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06574023 1.52436492 0.00000000 + 2 H 1.0000 0.81422108 1.89733016 0.00000000 + 3 H 1.0000 0.05818827 0.56807771 0.00000000 + 4 O 8.0000 0.05790568 -1.39268575 0.00000000 + 5 H 1.0000 -0.41193526 -1.72823558 -0.76372350 + 6 H 1.0000 -0.41193526 -1.72823558 0.76372350 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897395284 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0267161289 0.1178623513 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1678.9 + Time prior to 1st pass: 1678.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126898 -1.89D+02 1.26D-07 6.73D-11 1681.1 + d= 0,ls=0.0,diis 2 -152.8601126899 -3.96D-11 3.00D-08 8.88D-11 1683.2 + + + Total DFT energy = -152.860112689859 + One electron energy = -282.595733131415 + Coulomb energy = 111.745579762163 + Exchange-Corr. energy = -18.599698849050 + Nuclear repulsion energy = 36.589739528444 + + Numeric. integr. density = 19.999999998598 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00400777 y = 0.05809484 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205870088143 -0.481370641001 0.000000000000 + -0.481370641001 8.255817873653 0.000000000000 + 0.000000000000 0.000000000000 283.064862966115 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124231 2.880632 0.000000 0.000030 -0.000025 0.000000 + 2 H 1.538655 3.585434 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.109960 1.073511 0.000000 -0.000017 0.000118 0.000000 + 4 O 0.109426 -2.631794 0.000000 -0.000007 -0.000088 0.000000 + 5 H -0.778445 -3.265892 -1.443228 0.000001 -0.000011 0.000003 + 6 H -0.778445 -3.265892 1.443228 0.000001 -0.000011 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06574023 1.52436492 0.00000000 + 2 H 1.0000 0.81422108 1.89733016 0.00000000 + 3 H 1.0000 0.05818827 0.56807771 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05790568 -1.39268575 0.00000000 + 2 H 1.0000 -0.41193526 -1.72823558 -0.76372350 + 3 H 1.0000 -0.41193526 -1.72823558 0.76372350 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1692.4 + Time prior to 1st pass: 1692.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745750 -8.56D+01 8.44D-09 9.43D-13 1692.9 + d= 0,ls=0.0,diis 2 -76.4264745750 0.00D+00 3.55D-09 2.44D-13 1693.4 + + + Total DFT energy = -76.426474575014 + One electron energy = -123.034306910865 + Coulomb energy = 46.734605436204 + Exchange-Corr. energy = -9.292513355904 + Nuclear repulsion energy = 9.165740255551 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01807545 y = 2.81894907 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723346301423 -0.872586353704 0.000000000000 + -0.872586353704 2.639140064203 0.000000000000 + 0.000000000000 0.000000000000 6.362486365627 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124231 2.880632 0.000000 0.000446 0.008024 -0.000000 + 2 H 1.538655 3.585434 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.109960 1.073511 0.000000 0.000591 -0.008078 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1695.1 + Time prior to 1st pass: 1695.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903771 -8.56D+01 3.30D-08 4.17D-12 1698.7 + d= 0,ls=0.0,diis 2 -76.4265903771 1.55D-12 7.81D-09 4.47D-12 1702.2 + + + Total DFT energy = -76.426590377070 + One electron energy = -123.036121390755 + Coulomb energy = 46.736664623187 + Exchange-Corr. energy = -9.292873865053 + Nuclear repulsion energy = 9.165740255551 + + Numeric. integr. density = 10.000000013481 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01807545 y = 2.81894907 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723346301423 -0.872586353704 0.000000000000 + -0.872586353704 2.639140064203 0.000000000000 + 0.000000000000 0.000000000000 6.362486365627 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124231 2.880632 0.000000 0.000469 0.008007 -0.000000 + 2 H 1.538655 3.585434 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.109960 1.073511 0.000000 0.000586 -0.008007 0.000000 + 4 bqO 0.109426 -2.631794 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778445 -3.265892 -1.443228 0.000000 -0.000004 0.000001 + 6 bqH -0.778445 -3.265892 1.443228 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.39 | + ---------------------------------------- + | WALL | 0.01 | 8.39 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1716.7 + Time prior to 1st pass: 1716.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300031 -8.56D+01 7.20D-08 1.60D-11 1717.3 + d= 0,ls=0.0,diis 2 -76.4265300031 -1.71D-13 2.22D-08 1.49D-11 1717.8 + + + Total DFT energy = -76.426530003118 + One electron energy = -123.077682566543 + Coulomb energy = 46.756232567653 + Exchange-Corr. energy = -9.295083111713 + Nuclear repulsion energy = 9.190003107485 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.01005992 y = -2.70275939 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918162088474 -1.007802110118 0.000000000000 + -1.007802110118 5.609549240919 0.000000000000 + 0.000000000000 0.000000000000 2.130886333712 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109426 -2.631794 0.000000 0.000174 0.000124 0.000000 + 2 H -0.778445 -3.265892 -1.443228 -0.000087 -0.000062 -0.001225 + 3 H -0.778445 -3.265892 1.443228 -0.000087 -0.000062 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1719.4 + Time prior to 1st pass: 1719.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411176 -8.56D+01 1.32D-07 5.68D-11 1723.0 + d= 0,ls=0.0,diis 2 -76.4266411177 -3.40D-12 3.11D-08 7.21D-11 1726.5 + + + Total DFT energy = -76.426641117652 + One electron energy = -123.079254446081 + Coulomb energy = 46.758026119730 + Exchange-Corr. energy = -9.295415898787 + Nuclear repulsion energy = 9.190003107485 + + Numeric. integr. density = 10.000000013833 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.01005992 y = -2.70275939 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918162088474 -1.007802110118 0.000000000000 + -1.007802110118 5.609549240919 0.000000000000 + 0.000000000000 0.000000000000 2.130886333712 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124231 2.880632 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538655 3.585434 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109960 1.073511 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109426 -2.631794 0.000000 0.000162 0.000121 0.000000 + 5 H -0.778445 -3.265892 -1.443228 -0.000084 -0.000081 -0.001218 + 6 H -0.778445 -3.265892 1.443228 -0.000084 -0.000081 0.001218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.52 | + ---------------------------------------- + | WALL | 0.01 | 8.52 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124231 2.880632 0.000000 0.000009 -0.000018 -0.000000 + 2 H 1.538655 3.585434 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.109960 1.073511 0.000000 -0.000011 0.000026 -0.000000 + 4 O 0.109426 -2.631794 0.000000 0.000008 -0.000032 -0.000000 + 5 H -0.778445 -3.265892 -1.443228 -0.000002 0.000012 -0.000005 + 6 H -0.778445 -3.265892 1.443228 -0.000002 0.000012 0.000005 + + + + BSSE error = 0.000115802057 + Supermolecular energy = -152.860112689859 + Corrected energy = -152.859996887802 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -152.85999689 3.0D-09 0.00002 0.00001 0.00011 0.00018 1741.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96428 -0.00002 + 3 Stretch 3 4 1.96076 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.60774 0.00000 + 7 Bend 2 1 3 105.58531 0.00000 + 8 Bend 3 4 5 110.52099 -0.00001 + 9 Bend 3 4 6 110.52099 -0.00001 + 10 Bend 5 4 6 105.82290 0.00001 + 11 Torsion 1 3 4 5 58.40290 -0.00000 + 12 Torsion 1 3 4 6 -58.40290 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1741.1 + Time prior to 1st pass: 1741.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148302 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126728 -1.89D+02 2.33D-06 1.40D-07 1743.3 + d= 0,ls=0.0,diis 2 -152.8601126874 -1.46D-08 1.00D-06 7.01D-09 1745.5 + d= 0,ls=0.0,diis 3 -152.8601126875 -5.89D-11 3.46D-07 8.07D-09 1747.6 + + + Total DFT energy = -152.860112687466 + One electron energy = -282.595876054672 + Coulomb energy = 111.745730857953 + Exchange-Corr. energy = -18.599712019375 + Nuclear repulsion energy = 36.589744528628 + + Numeric. integr. density = 19.999999998653 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00405894 y = 0.05821190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205815569186 -0.489614685787 0.000000000000 + -0.489614685787 8.255168143350 0.000000000000 + 0.000000000000 0.000000000000 283.064146313131 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06572224 1.52443079 0.00000000 + 2 H 1.0000 0.81427630 1.89730874 0.00000000 + 3 H 1.0000 0.05811403 0.56813051 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05782260 -1.39260273 0.00000000 + 2 H 1.0000 -0.41189321 -1.72832572 -0.76372407 + 3 H 1.0000 -0.41189321 -1.72832572 0.76372407 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1747.7 + Time prior to 1st pass: 1747.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148282 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745585 -8.56D+01 9.34D-07 1.86D-08 1748.2 + d= 0,ls=0.0,diis 2 -76.4264745605 -2.05D-09 1.57D-07 2.64D-10 1748.7 + d= 0,ls=0.0,diis 3 -76.4264745606 -4.24D-11 4.46D-08 8.76D-12 1749.2 + + + Total DFT energy = -76.426474560562 + One electron energy = -123.034298853984 + Coulomb energy = 46.734603118328 + Exchange-Corr. energy = -9.292513106159 + Nuclear repulsion energy = 9.165734281253 + + Numeric. integr. density = 10.000000012047 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01804726 y = 2.81906294 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723178391171 -0.872685323279 0.000000000000 + -0.872685323279 2.639315872974 0.000000000000 + 0.000000000000 0.000000000000 6.362494264145 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1749.2 + Time prior to 1st pass: 1749.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148282 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903617 -8.56D+01 1.28D-06 2.37D-08 1752.8 + d= 0,ls=0.0,diis 2 -76.4265903641 -2.39D-09 3.47D-07 1.09D-09 1756.3 + d= 0,ls=0.0,diis 3 -76.4265903641 -2.94D-12 1.30D-07 1.36D-09 1759.8 + + + Total DFT energy = -76.426590364066 + One electron energy = -123.036038446130 + Coulomb energy = 46.736577011559 + Exchange-Corr. energy = -9.292863210749 + Nuclear repulsion energy = 9.165734281253 + + Numeric. integr. density = 10.000000013481 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01804726 y = 2.81906294 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723178391171 -0.872685323279 0.000000000000 + -0.872685323279 2.639315872974 0.000000000000 + 0.000000000000 0.000000000000 6.362494264145 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1759.9 + Time prior to 1st pass: 1759.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299888 -8.56D+01 3.19D-06 1.15D-07 1760.4 + d= 0,ls=0.0,diis 2 -76.4265300007 -1.19D-08 3.88D-07 1.93D-09 1760.9 + d= 0,ls=0.0,diis 3 -76.4265300010 -2.67D-10 1.87D-07 6.36D-11 1761.4 + + + Total DFT energy = -76.426530000967 + One electron energy = -123.077696339835 + Coulomb energy = 46.756245912066 + Exchange-Corr. energy = -9.295084708917 + Nuclear repulsion energy = 9.190005135720 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00992939 y = -2.70263913 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918911298089 -1.008053618636 0.000000000000 + -1.008053618636 5.608803900494 0.000000000000 + 0.000000000000 0.000000000000 2.130877799178 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1761.5 + Time prior to 1st pass: 1761.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410899 -8.56D+01 2.16D-06 1.17D-07 1765.1 + d= 0,ls=0.0,diis 2 -76.4266411024 -1.25D-08 9.31D-07 5.32D-09 1768.6 + d= 0,ls=0.0,diis 3 -76.4266411025 -9.41D-11 3.06D-07 5.84D-09 1772.1 + + + Total DFT energy = -76.426641102496 + One electron energy = -123.079399158923 + Coulomb energy = 46.758188589954 + Exchange-Corr. energy = -9.295435669247 + Nuclear repulsion energy = 9.190005135720 + + Numeric. integr. density = 10.000000013849 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00992939 y = -2.70263913 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918911298089 -1.008053618636 0.000000000000 + -1.008053618636 5.608803900494 0.000000000000 + 0.000000000000 0.000000000000 2.130877799178 + + BSSE error = 0.000115803504 + Supermolecular energy = -152.860112687466 + Corrected energy = -152.859996883962 + + Line search: + step= 1.00 grad=-9.0D-09 hess= 1.3D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06572224 1.52443079 0.00000000 + 2 H 1.0000 0.81427630 1.89730874 0.00000000 + 3 H 1.0000 0.05811403 0.56813051 0.00000000 + 4 O 8.0000 0.05782260 -1.39260273 0.00000000 + 5 H 1.0000 -0.41189321 -1.72832572 -0.76372407 + 6 H 1.0000 -0.41189321 -1.72832572 0.76372407 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897445286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0275770668 0.1198318670 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1772.2 + Time prior to 1st pass: 1772.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126881 -1.89D+02 1.18D-07 6.00D-11 1774.4 + d= 0,ls=0.0,diis 2 -152.8601126881 -1.44D-11 2.83D-08 7.91D-11 1776.5 + + + Total DFT energy = -152.860112688123 + One electron energy = -282.595776347776 + Coulomb energy = 111.745618119035 + Exchange-Corr. energy = -18.599698988009 + Nuclear repulsion energy = 36.589744528628 + + Numeric. integr. density = 19.999999998653 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00405894 y = 0.05821190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205815569186 -0.489614685787 0.000000000000 + -0.489614685787 8.255168143350 0.000000000000 + 0.000000000000 0.000000000000 283.064146313131 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124197 2.880756 0.000000 0.000030 -0.000024 0.000000 + 2 H 1.538759 3.585394 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109820 1.073611 0.000000 -0.000017 0.000117 0.000000 + 4 O 0.109269 -2.631638 0.000000 -0.000008 -0.000086 0.000000 + 5 H -0.778365 -3.266062 -1.443229 0.000001 -0.000011 0.000003 + 6 H -0.778365 -3.266062 1.443229 0.000001 -0.000011 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06572224 1.52443079 0.00000000 + 2 H 1.0000 0.81427630 1.89730874 0.00000000 + 3 H 1.0000 0.05811403 0.56813051 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05782260 -1.39260273 0.00000000 + 2 H 1.0000 -0.41189321 -1.72832572 -0.76372407 + 3 H 1.0000 -0.41189321 -1.72832572 0.76372407 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1785.7 + Time prior to 1st pass: 1785.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745606 -8.56D+01 1.14D-08 1.63D-12 1786.2 + d= 0,ls=0.0,diis 2 -76.4264745606 -1.42D-13 5.93D-09 1.54D-12 1786.7 + + + Total DFT energy = -76.426474560564 + One electron energy = -123.034299358003 + Coulomb energy = 46.734603690620 + Exchange-Corr. energy = -9.292513174434 + Nuclear repulsion energy = 9.165734281253 + + Numeric. integr. density = 10.000000012045 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01804726 y = 2.81906294 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723178391171 -0.872685323279 0.000000000000 + -0.872685323279 2.639315872974 0.000000000000 + 0.000000000000 0.000000000000 6.362494264145 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124197 2.880756 0.000000 0.000446 0.008026 0.000000 + 2 H 1.538759 3.585394 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.109820 1.073611 0.000000 0.000590 -0.008079 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1788.4 + Time prior to 1st pass: 1788.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903642 -8.56D+01 3.15D-08 3.86D-12 1792.0 + d= 0,ls=0.0,diis 2 -76.4265903642 -7.53D-13 7.54D-09 4.19D-12 1795.5 + + + Total DFT energy = -76.426590364177 + One electron energy = -123.036110624723 + Coulomb energy = 46.736659219123 + Exchange-Corr. energy = -9.292873239831 + Nuclear repulsion energy = 9.165734281253 + + Numeric. integr. density = 10.000000013481 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01804726 y = 2.81906294 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723178391171 -0.872685323279 0.000000000000 + -0.872685323279 2.639315872974 0.000000000000 + 0.000000000000 0.000000000000 6.362494264145 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124197 2.880756 0.000000 0.000470 0.008008 0.000000 + 2 H 1.538759 3.585394 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.109820 1.073611 0.000000 0.000585 -0.008008 -0.000000 + 4 bqO 0.109269 -2.631638 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778365 -3.266062 -1.443229 0.000000 -0.000004 0.000001 + 6 bqH -0.778365 -3.266062 1.443229 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.40 | + ---------------------------------------- + | WALL | 0.01 | 8.40 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1810.1 + Time prior to 1st pass: 1810.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300010 -8.56D+01 6.29D-08 7.44D-12 1810.6 + d= 0,ls=0.0,diis 2 -76.4265300010 -4.12D-13 1.97D-08 1.80D-12 1811.1 + + + Total DFT energy = -76.426530000981 + One electron energy = -123.077696955917 + Coulomb energy = 46.756246613205 + Exchange-Corr. energy = -9.295084793988 + Nuclear repulsion energy = 9.190005135720 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00992939 y = -2.70263913 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918911298089 -1.008053618636 0.000000000000 + -1.008053618636 5.608803900494 0.000000000000 + 0.000000000000 0.000000000000 2.130877799178 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109269 -2.631638 0.000000 0.000173 0.000124 0.000000 + 2 H -0.778365 -3.266062 -1.443229 -0.000087 -0.000062 -0.001225 + 3 H -0.778365 -3.266062 1.443229 -0.000087 -0.000062 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1812.8 + Time prior to 1st pass: 1812.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266411030 -8.56D+01 1.24D-07 5.02D-11 1816.4 + d= 0,ls=0.0,diis 2 -76.4266411030 -8.81D-13 2.92D-08 6.35D-11 1819.9 + + + Total DFT energy = -76.426641102972 + One electron energy = -123.079256969261 + Coulomb energy = 46.758026648197 + Exchange-Corr. energy = -9.295415917629 + Nuclear repulsion energy = 9.190005135720 + + Numeric. integr. density = 10.000000013849 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00992939 y = -2.70263913 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918911298089 -1.008053618636 0.000000000000 + -1.008053618636 5.608803900494 0.000000000000 + 0.000000000000 0.000000000000 2.130877799178 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124197 2.880756 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538759 3.585394 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109820 1.073611 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109269 -2.631638 0.000000 0.000162 0.000121 0.000000 + 5 H -0.778365 -3.266062 -1.443229 -0.000084 -0.000081 -0.001218 + 6 H -0.778365 -3.266062 1.443229 -0.000084 -0.000081 0.001218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124197 2.880756 0.000000 0.000008 -0.000018 -0.000000 + 2 H 1.538759 3.585394 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.109820 1.073611 0.000000 -0.000010 0.000025 0.000000 + 4 O 0.109269 -2.631638 0.000000 0.000008 -0.000030 0.000000 + 5 H -0.778365 -3.266062 -1.443229 -0.000002 0.000012 -0.000005 + 6 H -0.778365 -3.266062 1.443229 -0.000002 0.000012 0.000005 + + + + BSSE error = 0.000115803613 + Supermolecular energy = -152.860112688123 + Corrected energy = -152.859996884510 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -152.85999688 3.3D-09 0.00002 0.00001 0.00010 0.00017 1834.6 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00002 + 3 Stretch 3 4 1.96073 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.61302 0.00000 + 7 Bend 2 1 3 105.58515 0.00000 + 8 Bend 3 4 5 110.53219 -0.00001 + 9 Bend 3 4 6 110.53219 -0.00001 + 10 Bend 5 4 6 105.82305 0.00001 + 11 Torsion 1 3 4 5 58.40981 -0.00000 + 12 Torsion 1 3 4 6 -58.40981 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1834.6 + Time prior to 1st pass: 1834.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148262 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126719 -1.89D+02 2.22D-06 1.27D-07 1836.8 + d= 0,ls=0.0,diis 2 -152.8601126852 -1.33D-08 9.49D-07 6.29D-09 1839.0 + d= 0,ls=0.0,diis 3 -152.8601126852 -5.22D-11 3.26D-07 7.24D-09 1841.1 + + + Total DFT energy = -152.860112685234 + One electron energy = -282.595911400652 + Coulomb energy = 111.745759041216 + Exchange-Corr. energy = -18.599711753302 + Nuclear repulsion energy = 36.589751427504 + + Numeric. integr. density = 19.999999998632 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00410733 y = 0.05832345 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205900233870 -0.497432897055 0.000000000000 + -0.497432897055 8.254547387477 0.000000000000 + 0.000000000000 0.000000000000 283.063609131895 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06570503 1.52449404 0.00000000 + 2 H 1.0000 0.81432932 1.89728733 0.00000000 + 3 H 1.0000 0.05804204 0.56818128 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05774385 -1.39252411 0.00000000 + 2 H 1.0000 -0.41185295 -1.72841133 -0.76372412 + 3 H 1.0000 -0.41185295 -1.72841133 0.76372412 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1841.2 + Time prior to 1st pass: 1841.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148241 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745468 -8.56D+01 9.04D-07 1.74D-08 1841.7 + d= 0,ls=0.0,diis 2 -76.4264745487 -1.92D-09 1.52D-07 2.47D-10 1842.2 + d= 0,ls=0.0,diis 3 -76.4264745487 -3.99D-11 4.30D-08 7.54D-12 1842.7 + + + Total DFT energy = -76.426474548714 + One electron energy = -123.034289358997 + Coulomb energy = 46.734596609271 + Exchange-Corr. energy = -9.292512344221 + Nuclear repulsion energy = 9.165730545234 + + Numeric. integr. density = 10.000000012046 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01802039 y = 2.81917219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723014211803 -0.872780035813 0.000000000000 + -0.872780035813 2.639484832544 0.000000000000 + 0.000000000000 0.000000000000 6.362499044347 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1842.8 + Time prior to 1st pass: 1842.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148241 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903514 -8.56D+01 1.23D-06 2.21D-08 1846.3 + d= 0,ls=0.0,diis 2 -76.4265903536 -2.23D-09 3.36D-07 1.03D-09 1849.8 + d= 0,ls=0.0,diis 3 -76.4265903536 -3.18D-12 1.26D-07 1.29D-09 1853.3 + + + Total DFT energy = -76.426590353625 + One electron energy = -123.036033666591 + Coulomb energy = 46.736575871953 + Exchange-Corr. energy = -9.292863104220 + Nuclear repulsion energy = 9.165730545234 + + Numeric. integr. density = 10.000000013482 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01802039 y = 2.81917219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723014211803 -0.872780035813 0.000000000000 + -0.872780035813 2.639484832544 0.000000000000 + 0.000000000000 0.000000000000 6.362499044347 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1853.4 + Time prior to 1st pass: 1853.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299903 -8.56D+01 3.02D-06 1.04D-07 1853.9 + d= 0,ls=0.0,diis 2 -76.4265300010 -1.07D-08 3.69D-07 1.74D-09 1854.4 + d= 0,ls=0.0,diis 3 -76.4265300012 -2.40D-10 1.77D-07 6.33D-11 1854.9 + + + Total DFT energy = -76.426530001250 + One electron energy = -123.077701088411 + Coulomb energy = 46.756243579365 + Exchange-Corr. energy = -9.295084398089 + Nuclear repulsion energy = 9.190011905885 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00980573 y = -2.70252528 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.919616977165 -1.008291241120 0.000000000000 + -1.008291241120 5.608089826304 0.000000000000 + 0.000000000000 0.000000000000 2.130868314017 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1855.0 + Time prior to 1st pass: 1855.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410795 -8.56D+01 2.06D-06 1.06D-07 1858.6 + d= 0,ls=0.0,diis 2 -76.4266410908 -1.13D-08 8.78D-07 4.73D-09 1862.1 + d= 0,ls=0.0,diis 3 -76.4266410909 -8.73D-11 2.88D-07 5.16D-09 1865.6 + + + Total DFT energy = -76.426641090874 + One electron energy = -123.079401576435 + Coulomb energy = 46.758183594241 + Exchange-Corr. energy = -9.295435014565 + Nuclear repulsion energy = 9.190011905885 + + Numeric. integr. density = 10.000000013858 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00980573 y = -2.70252528 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.919616977165 -1.008291241120 0.000000000000 + -1.008291241120 5.608089826304 0.000000000000 + 0.000000000000 0.000000000000 2.130868314017 + + BSSE error = 0.000115804911 + Supermolecular energy = -152.860112685234 + Corrected energy = -152.859996880323 + + Line search: + step= 1.00 grad=-8.1D-09 hess= 1.2D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06570503 1.52449404 0.00000000 + 2 H 1.0000 0.81432932 1.89728733 0.00000000 + 3 H 1.0000 0.05804204 0.56818128 0.00000000 + 4 O 8.0000 0.05774385 -1.39252411 0.00000000 + 5 H 1.0000 -0.41185295 -1.72841133 -0.76372412 + 6 H 1.0000 -0.41185295 -1.72841133 0.76372412 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897514275 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0283912337 0.1217085796 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1865.7 + Time prior to 1st pass: 1865.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126858 -1.89D+02 1.13D-07 5.48D-11 1867.9 + d= 0,ls=0.0,diis 2 -152.8601126858 -4.52D-12 2.70D-08 7.24D-11 1870.1 + + + Total DFT energy = -152.860112685828 + One electron energy = -282.595819553710 + Coulomb energy = 111.745655213656 + Exchange-Corr. energy = -18.599699773278 + Nuclear repulsion energy = 36.589751427504 + + Numeric. integr. density = 19.999999998632 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00410733 y = 0.05832345 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205900233870 -0.497432897055 0.000000000000 + -0.497432897055 8.254547387477 0.000000000000 + 0.000000000000 0.000000000000 283.063609131895 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124165 2.880876 0.000000 0.000029 -0.000023 0.000000 + 2 H 1.538859 3.585353 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109684 1.073707 0.000000 -0.000016 0.000116 0.000000 + 4 O 0.109120 -2.631489 0.000000 -0.000009 -0.000085 0.000000 + 5 H -0.778289 -3.266224 -1.443229 0.000001 -0.000012 0.000003 + 6 H -0.778289 -3.266224 1.443229 0.000001 -0.000012 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.00 | + ---------------------------------------- + | WALL | 0.01 | 6.00 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06570503 1.52449404 0.00000000 + 2 H 1.0000 0.81432932 1.89728733 0.00000000 + 3 H 1.0000 0.05804204 0.56818128 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05774385 -1.39252411 0.00000000 + 2 H 1.0000 -0.41185295 -1.72841133 -0.76372412 + 3 H 1.0000 -0.41185295 -1.72841133 0.76372412 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1879.3 + Time prior to 1st pass: 1879.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745487 -8.56D+01 7.75D-09 7.99D-13 1879.9 + d= 0,ls=0.0,diis 2 -76.4264745487 -1.85D-13 3.24D-09 1.99D-13 1880.4 + + + Total DFT energy = -76.426474548715 + One electron energy = -123.034289134329 + Coulomb energy = 46.734596352193 + Exchange-Corr. energy = -9.292512311813 + Nuclear repulsion energy = 9.165730545234 + + Numeric. integr. density = 10.000000012045 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01802039 y = 2.81917219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723014211803 -0.872780035813 0.000000000000 + -0.872780035813 2.639484832544 0.000000000000 + 0.000000000000 0.000000000000 6.362499044347 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124165 2.880876 0.000000 0.000446 0.008027 0.000000 + 2 H 1.538859 3.585353 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.109684 1.073707 0.000000 0.000590 -0.008080 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1882.0 + Time prior to 1st pass: 1882.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903537 -8.56D+01 3.05D-08 3.61D-12 1885.6 + d= 0,ls=0.0,diis 2 -76.4265903537 2.70D-13 7.28D-09 3.90D-12 1889.1 + + + Total DFT energy = -76.426590353728 + One electron energy = -123.036103806052 + Coulomb energy = 46.736655756931 + Exchange-Corr. energy = -9.292872849841 + Nuclear repulsion energy = 9.165730545234 + + Numeric. integr. density = 10.000000013482 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01802039 y = 2.81917219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.723014211803 -0.872780035813 0.000000000000 + -0.872780035813 2.639484832544 0.000000000000 + 0.000000000000 0.000000000000 6.362499044347 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124165 2.880876 0.000000 0.000470 0.008009 0.000000 + 2 H 1.538859 3.585353 0.000000 -0.001051 0.000062 -0.000000 + 3 H 0.109684 1.073707 0.000000 0.000585 -0.008009 -0.000000 + 4 bqO 0.109120 -2.631489 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778289 -3.266224 -1.443229 0.000000 -0.000004 0.000001 + 6 bqH -0.778289 -3.266224 1.443229 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1903.8 + Time prior to 1st pass: 1903.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300013 -8.56D+01 6.45D-08 1.28D-11 1904.3 + d= 0,ls=0.0,diis 2 -76.4265300013 -2.84D-13 1.99D-08 1.20D-11 1904.8 + + + Total DFT energy = -76.426530001261 + One electron energy = -123.077699514313 + Coulomb energy = 46.756241787248 + Exchange-Corr. energy = -9.295084180081 + Nuclear repulsion energy = 9.190011905885 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00980573 y = -2.70252528 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.919616977165 -1.008291241120 0.000000000000 + -1.008291241120 5.608089826304 0.000000000000 + 0.000000000000 0.000000000000 2.130868314017 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109120 -2.631489 0.000000 0.000172 0.000123 0.000000 + 2 H -0.778289 -3.266224 -1.443229 -0.000086 -0.000062 -0.001224 + 3 H -0.778289 -3.266224 1.443229 -0.000086 -0.000062 0.001224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1906.5 + Time prior to 1st pass: 1906.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410913 -8.56D+01 1.19D-07 4.60D-11 1910.1 + d= 0,ls=0.0,diis 2 -76.4266410913 -4.15D-12 2.80D-08 5.84D-11 1913.6 + + + Total DFT energy = -76.426641091297 + One electron energy = -123.079268226253 + Coulomb energy = 46.758031719909 + Exchange-Corr. energy = -9.295416490838 + Nuclear repulsion energy = 9.190011905885 + + Numeric. integr. density = 10.000000013858 + + Total iterative time = 7.2s + + + + center of mass + -------------- + x = 0.00980573 y = -2.70252528 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.919616977165 -1.008291241120 0.000000000000 + -1.008291241120 5.608089826304 0.000000000000 + 0.000000000000 0.000000000000 2.130868314017 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124165 2.880876 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538859 3.585353 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109684 1.073707 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109120 -2.631489 0.000000 0.000161 0.000120 0.000000 + 5 H -0.778289 -3.266224 -1.443229 -0.000083 -0.000080 -0.001217 + 6 H -0.778289 -3.266224 1.443229 -0.000083 -0.000080 0.001217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.56 | + ---------------------------------------- + | WALL | 0.01 | 8.56 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124165 2.880876 0.000000 0.000008 -0.000017 -0.000000 + 2 H 1.538859 3.585353 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.109684 1.073707 0.000000 -0.000009 0.000023 0.000000 + 4 O 0.109120 -2.631489 0.000000 0.000007 -0.000029 -0.000000 + 5 H -0.778289 -3.266224 -1.443229 -0.000002 0.000011 -0.000005 + 6 H -0.778289 -3.266224 1.443229 -0.000002 0.000011 0.000005 + + + + BSSE error = 0.000115805013 + Supermolecular energy = -152.860112685828 + Corrected energy = -152.859996880814 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -152.85999688 3.7D-09 0.00002 0.00001 0.00010 0.00016 1928.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00002 + 3 Stretch 3 4 1.96071 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.61817 0.00000 + 7 Bend 2 1 3 105.58499 0.00000 + 8 Bend 3 4 5 110.54281 -0.00001 + 9 Bend 3 4 6 110.54281 -0.00001 + 10 Bend 5 4 6 105.82318 0.00000 + 11 Torsion 1 3 4 5 58.41636 -0.00000 + 12 Torsion 1 3 4 6 -58.41636 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1928.4 + Time prior to 1st pass: 1928.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148231 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126710 -1.89D+02 2.10D-06 1.13D-07 1930.6 + d= 0,ls=0.0,diis 2 -152.8601126828 -1.19D-08 9.02D-07 5.66D-09 1932.8 + d= 0,ls=0.0,diis 3 -152.8601126829 -4.61D-11 3.10D-07 6.51D-09 1934.9 + + + Total DFT energy = -152.860112682871 + One electron energy = -282.595944353319 + Coulomb energy = 111.745787997675 + Exchange-Corr. energy = -18.599711395004 + Nuclear repulsion energy = 36.589755067778 + + Numeric. integr. density = 19.999999998602 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00415285 y = 0.05842901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205882732399 -0.504775090236 0.000000000000 + -0.504775090236 8.253970821474 0.000000000000 + 0.000000000000 0.000000000000 283.063004455522 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06568890 1.52455366 0.00000000 + 2 H 1.0000 0.81437977 1.89726638 0.00000000 + 3 H 1.0000 0.05797316 0.56822887 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05766982 -1.39244947 0.00000000 + 2 H 1.0000 -0.41181479 -1.72849178 -0.76372460 + 3 H 1.0000 -0.41181479 -1.72849178 0.76372460 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1935.0 + Time prior to 1st pass: 1935.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148211 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745337 -8.56D+01 8.61D-07 1.58D-08 1935.5 + d= 0,ls=0.0,diis 2 -76.4264745354 -1.75D-09 1.45D-07 2.24D-10 1936.0 + d= 0,ls=0.0,diis 3 -76.4264745354 -3.63D-11 4.12D-08 7.40D-12 1936.5 + + + Total DFT energy = -76.426474535446 + One electron energy = -123.034281806811 + Coulomb energy = 46.734594193654 + Exchange-Corr. energy = -9.292512080061 + Nuclear repulsion energy = 9.165725157772 + + Numeric. integr. density = 10.000000012045 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01799527 y = 2.81927506 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722859089742 -0.872870849833 0.000000000000 + -0.872870849833 2.639647048376 0.000000000000 + 0.000000000000 0.000000000000 6.362506138118 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1936.5 + Time prior to 1st pass: 1936.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148211 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903398 -8.56D+01 1.16D-06 2.01D-08 1940.2 + d= 0,ls=0.0,diis 2 -76.4265903418 -2.02D-09 3.17D-07 9.17D-10 1943.7 + d= 0,ls=0.0,diis 3 -76.4265903418 -1.83D-12 1.19D-07 1.14D-09 1947.2 + + + Total DFT energy = -76.426590341811 + One electron energy = -123.036028120574 + Coulomb energy = 46.736575741956 + Exchange-Corr. energy = -9.292863120965 + Nuclear repulsion energy = 9.165725157772 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01799527 y = 2.81927506 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722859089742 -0.872870849833 0.000000000000 + -0.872870849833 2.639647048376 0.000000000000 + 0.000000000000 0.000000000000 6.362506138118 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1947.2 + Time prior to 1st pass: 1947.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299897 -8.56D+01 2.85D-06 9.23D-08 1947.7 + d= 0,ls=0.0,diis 2 -76.4265299992 -9.51D-09 3.48D-07 1.55D-09 1948.2 + d= 0,ls=0.0,diis 3 -76.4265299994 -2.14D-10 1.68D-07 5.11D-11 1948.8 + + + Total DFT energy = -76.426529999395 + One electron energy = -123.077711745459 + Coulomb energy = 46.756253686714 + Exchange-Corr. energy = -9.295085605218 + Nuclear repulsion energy = 9.190013664568 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00968957 y = -2.70241704 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920288407638 -1.008515790994 0.000000000000 + -1.008515790994 5.607421673439 0.000000000000 + 0.000000000000 0.000000000000 2.130860982726 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1948.8 + Time prior to 1st pass: 1948.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410677 -8.56D+01 1.94D-06 9.41D-08 1952.4 + d= 0,ls=0.0,diis 2 -76.4266410777 -1.00D-08 8.34D-07 4.26D-09 1955.9 + d= 0,ls=0.0,diis 3 -76.4266410778 -7.63D-11 2.73D-07 4.66D-09 1959.4 + + + Total DFT energy = -76.426641077822 + One electron energy = -123.079397331460 + Coulomb energy = 46.758176726231 + Exchange-Corr. energy = -9.295434137161 + Nuclear repulsion energy = 9.190013664568 + + Numeric. integr. density = 10.000000013860 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00968957 y = -2.70241704 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920288407638 -1.008515790994 0.000000000000 + -1.008515790994 5.607421673439 0.000000000000 + 0.000000000000 0.000000000000 2.130860982726 + + BSSE error = 0.000115806365 + Supermolecular energy = -152.860112682871 + Corrected energy = -152.859996876505 + + Line search: + step= 1.00 grad=-7.2D-09 hess= 1.2D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06568890 1.52455366 0.00000000 + 2 H 1.0000 0.81437977 1.89726638 0.00000000 + 3 H 1.0000 0.05797316 0.56822887 0.00000000 + 4 O 8.0000 0.05766982 -1.39244947 0.00000000 + 5 H 1.0000 -0.41181479 -1.72849178 -0.76372460 + 6 H 1.0000 -0.41181479 -1.72849178 0.76372460 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897550678 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0291571003 0.1234845482 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 1959.4 + Time prior to 1st pass: 1959.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126834 -1.89D+02 1.07D-07 4.88D-11 1961.7 + d= 0,ls=0.0,diis 2 -152.8601126834 8.16D-12 2.55D-08 6.45D-11 1963.8 + + + Total DFT energy = -152.860112683402 + One electron energy = -282.595856205013 + Coulomb energy = 111.745688342427 + Exchange-Corr. energy = -18.599699888594 + Nuclear repulsion energy = 36.589755067778 + + Numeric. integr. density = 19.999999998601 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00415285 y = 0.05842901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205882732399 -0.504775090236 0.000000000000 + -0.504775090236 8.253970821474 0.000000000000 + 0.000000000000 0.000000000000 283.063004455522 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124134 2.880989 0.000000 0.000029 -0.000022 0.000000 + 2 H 1.538955 3.585314 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109553 1.073797 0.000000 -0.000015 0.000114 0.000000 + 4 O 0.108980 -2.631348 0.000000 -0.000009 -0.000083 0.000000 + 5 H -0.778217 -3.266376 -1.443230 0.000001 -0.000013 0.000003 + 6 H -0.778217 -3.266376 1.443230 0.000001 -0.000013 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.02 | + ---------------------------------------- + | WALL | 0.01 | 6.02 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06568890 1.52455366 0.00000000 + 2 H 1.0000 0.81437977 1.89726638 0.00000000 + 3 H 1.0000 0.05797316 0.56822887 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05766982 -1.39244947 0.00000000 + 2 H 1.0000 -0.41181479 -1.72849178 -0.76372460 + 3 H 1.0000 -0.41181479 -1.72849178 0.76372460 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1973.1 + Time prior to 1st pass: 1973.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745354 -8.56D+01 1.03D-08 1.33D-12 1973.7 + d= 0,ls=0.0,diis 2 -76.4264745354 3.13D-13 5.33D-09 1.22D-12 1974.2 + + + Total DFT energy = -76.426474535447 + One electron energy = -123.034282253839 + Coulomb energy = 46.734594701211 + Exchange-Corr. energy = -9.292512140590 + Nuclear repulsion energy = 9.165725157772 + + Numeric. integr. density = 10.000000012046 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01799527 y = 2.81927506 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722859089742 -0.872870849833 0.000000000000 + -0.872870849833 2.639647048376 0.000000000000 + 0.000000000000 0.000000000000 6.362506138118 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124134 2.880989 0.000000 0.000447 0.008028 -0.000000 + 2 H 1.538955 3.585314 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109553 1.073797 0.000000 0.000589 -0.008081 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1975.8 + Time prior to 1st pass: 1975.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903419 -8.56D+01 2.91D-08 3.33D-12 1979.5 + d= 0,ls=0.0,diis 2 -76.4265903419 6.11D-13 7.02D-09 3.63D-12 1983.0 + + + Total DFT energy = -76.426590341903 + One electron energy = -123.036094088333 + Coulomb energy = 46.736650875358 + Exchange-Corr. energy = -9.292872286699 + Nuclear repulsion energy = 9.165725157772 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01799527 y = 2.81927506 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722859089742 -0.872870849833 0.000000000000 + -0.872870849833 2.639647048376 0.000000000000 + 0.000000000000 0.000000000000 6.362506138118 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124134 2.880989 0.000000 0.000470 0.008010 0.000000 + 2 H 1.538955 3.585314 0.000000 -0.001051 0.000061 -0.000000 + 3 H 0.109553 1.073797 0.000000 0.000584 -0.008010 -0.000000 + 4 bqO 0.108980 -2.631348 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778217 -3.266376 -1.443230 0.000000 -0.000004 0.000001 + 6 bqH -0.778217 -3.266376 1.443230 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1997.6 + Time prior to 1st pass: 1997.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299994 -8.56D+01 5.63D-08 5.98D-12 1998.2 + d= 0,ls=0.0,diis 2 -76.4265299994 -9.24D-13 1.76D-08 1.45D-12 1998.7 + + + Total DFT energy = -76.426529999406 + One electron energy = -123.077712298643 + Coulomb energy = 46.756254316284 + Exchange-Corr. energy = -9.295085681615 + Nuclear repulsion energy = 9.190013664568 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00968957 y = -2.70241704 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920288407638 -1.008515790994 0.000000000000 + -1.008515790994 5.607421673439 0.000000000000 + 0.000000000000 0.000000000000 2.130860982726 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108980 -2.631348 0.000000 0.000172 0.000123 0.000000 + 2 H -0.778217 -3.266376 -1.443230 -0.000086 -0.000062 -0.001224 + 3 H -0.778217 -3.266376 1.443230 -0.000086 -0.000062 0.001224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2000.3 + Time prior to 1st pass: 2000.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410782 -8.56D+01 1.12D-07 4.06D-11 2003.9 + d= 0,ls=0.0,diis 2 -76.4266410782 -4.41D-13 2.62D-08 5.14D-11 2007.4 + + + Total DFT energy = -76.426641078203 + One electron energy = -123.079270360720 + Coulomb energy = 46.758032117471 + Exchange-Corr. energy = -9.295416499523 + Nuclear repulsion energy = 9.190013664568 + + Numeric. integr. density = 10.000000013860 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00968957 y = -2.70241704 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920288407638 -1.008515790994 0.000000000000 + -1.008515790994 5.607421673439 0.000000000000 + 0.000000000000 0.000000000000 2.130860982726 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124134 2.880989 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538955 3.585314 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109553 1.073797 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108980 -2.631348 0.000000 0.000160 0.000120 0.000000 + 5 H -0.778217 -3.266376 -1.443230 -0.000083 -0.000080 -0.001217 + 6 H -0.778217 -3.266376 1.443230 -0.000083 -0.000080 0.001217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.57 | + ---------------------------------------- + | WALL | 0.01 | 8.57 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124134 2.880989 0.000000 0.000007 -0.000016 -0.000000 + 2 H 1.538955 3.585314 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.109553 1.073797 0.000000 -0.000009 0.000022 0.000000 + 4 O 0.108980 -2.631348 0.000000 0.000007 -0.000027 -0.000000 + 5 H -0.778217 -3.266376 -1.443230 -0.000002 0.000010 -0.000005 + 6 H -0.778217 -3.266376 1.443230 -0.000002 0.000010 0.000005 + + + + BSSE error = 0.000115806456 + Supermolecular energy = -152.860112683402 + Corrected energy = -152.859996876946 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -152.85999688 3.9D-09 0.00002 0.00001 0.00009 0.00015 2022.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00002 + 3 Stretch 3 4 1.96068 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.62312 0.00000 + 7 Bend 2 1 3 105.58484 0.00000 + 8 Bend 3 4 5 110.55280 -0.00001 + 9 Bend 3 4 6 110.55280 -0.00001 + 10 Bend 5 4 6 105.82331 0.00000 + 11 Torsion 1 3 4 5 58.42253 -0.00000 + 12 Torsion 1 3 4 6 -58.42253 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2022.2 + Time prior to 1st pass: 2022.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148191 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126693 -1.89D+02 2.00D-06 1.02D-07 2024.4 + d= 0,ls=0.0,diis 2 -152.8601126801 -1.08D-08 8.52D-07 5.08D-09 2026.5 + d= 0,ls=0.0,diis 3 -152.8601126801 -4.02D-11 2.92D-07 5.84D-09 2028.7 + + + Total DFT energy = -152.860112680141 + One electron energy = -282.595974188255 + Coulomb energy = 111.745812261381 + Exchange-Corr. energy = -18.599711158469 + Nuclear repulsion energy = 36.589760405203 + + Numeric. integr. density = 19.999999998608 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00419592 y = 0.05852954 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205985111100 -0.511739485274 0.000000000000 + -0.511739485274 8.253419800568 0.000000000000 + 0.000000000000 0.000000000000 283.062555304056 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06567349 1.52461085 0.00000000 + 2 H 1.0000 0.81442815 1.89724564 0.00000000 + 3 H 1.0000 0.05790657 0.56827461 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05759963 -1.39237881 0.00000000 + 2 H 1.0000 -0.41177830 -1.72856821 -0.76372462 + 3 H 1.0000 -0.41177830 -1.72856821 0.76372462 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2028.7 + Time prior to 1st pass: 2028.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148170 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745230 -8.56D+01 8.31D-07 1.48D-08 2029.3 + d= 0,ls=0.0,diis 2 -76.4264745246 -1.63D-09 1.40D-07 2.09D-10 2029.8 + d= 0,ls=0.0,diis 3 -76.4264745247 -3.39D-11 3.96D-08 6.37D-12 2030.3 + + + Total DFT energy = -76.426474524658 + One electron energy = -123.034272986248 + Coulomb energy = 46.734588199366 + Exchange-Corr. energy = -9.292511379370 + Nuclear repulsion energy = 9.165721641594 + + Numeric. integr. density = 10.000000012045 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01797133 y = 2.81937368 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722707876225 -0.872957709273 0.000000000000 + -0.872957709273 2.639802750146 0.000000000000 + 0.000000000000 0.000000000000 6.362510626372 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2030.3 + Time prior to 1st pass: 2030.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148170 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903304 -8.56D+01 1.11D-06 1.87D-08 2033.9 + d= 0,ls=0.0,diis 2 -76.4265903323 -1.88D-09 3.07D-07 8.61D-10 2037.4 + d= 0,ls=0.0,diis 3 -76.4265903323 -3.99D-12 1.16D-07 1.07D-09 2040.9 + + + Total DFT energy = -76.426590332327 + One electron energy = -123.036023715532 + Coulomb energy = 46.736574775455 + Exchange-Corr. energy = -9.292863033843 + Nuclear repulsion energy = 9.165721641594 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01797133 y = 2.81937368 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722707876225 -0.872957709273 0.000000000000 + -0.872957709273 2.639802750146 0.000000000000 + 0.000000000000 0.000000000000 6.362510626372 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2041.0 + Time prior to 1st pass: 2041.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299910 -8.56D+01 2.71D-06 8.32D-08 2041.5 + d= 0,ls=0.0,diis 2 -76.4265299996 -8.57D-09 3.30D-07 1.40D-09 2042.0 + d= 0,ls=0.0,diis 3 -76.4265299998 -1.93D-10 1.59D-07 5.08D-11 2042.5 + + + Total DFT energy = -76.426529999750 + One electron energy = -123.077715898683 + Coulomb energy = 46.756251537791 + Exchange-Corr. energy = -9.295085320482 + Nuclear repulsion energy = 9.190019681624 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00957948 y = -2.70231461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920920759374 -1.008727962305 0.000000000000 + -1.008727962305 5.606781617563 0.000000000000 + 0.000000000000 0.000000000000 2.130852769325 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2042.6 + Time prior to 1st pass: 2042.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410584 -8.56D+01 1.85D-06 8.48D-08 2046.2 + d= 0,ls=0.0,diis 2 -76.4266410674 -9.06D-09 7.86D-07 3.78D-09 2049.7 + d= 0,ls=0.0,diis 3 -76.4266410675 -7.28D-11 2.58D-07 4.12D-09 2053.2 + + + Total DFT energy = -76.426641067500 + One electron energy = -123.079399426984 + Coulomb energy = 46.758172226522 + Exchange-Corr. energy = -9.295433548661 + Nuclear repulsion energy = 9.190019681624 + + Numeric. integr. density = 10.000000013867 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00957948 y = -2.70231461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920920759374 -1.008727962305 0.000000000000 + -1.008727962305 5.606781617563 0.000000000000 + 0.000000000000 0.000000000000 2.130852769325 + + BSSE error = 0.000115807669 + Supermolecular energy = -152.860112680141 + Corrected energy = -152.859996872472 + + Line search: + step= 1.00 grad=-6.4D-09 hess= 1.1D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06567349 1.52461085 0.00000000 + 2 H 1.0000 0.81442815 1.89724564 0.00000000 + 3 H 1.0000 0.05790657 0.56827461 0.00000000 + 4 O 8.0000 0.05759963 -1.39237881 0.00000000 + 5 H 1.0000 -0.41177830 -1.72856821 -0.76372462 + 6 H 1.0000 -0.41177830 -1.72856821 0.76372462 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897604052 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0298817289 0.1251758397 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2053.3 + Time prior to 1st pass: 2053.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126806 -1.89D+02 1.02D-07 4.45D-11 2055.5 + d= 0,ls=0.0,diis 2 -152.8601126806 -2.96D-11 2.43D-08 5.89D-11 2057.6 + + + Total DFT energy = -152.860112680622 + One electron energy = -282.595892922895 + Coulomb energy = 111.745720408175 + Exchange-Corr. energy = -18.599700571104 + Nuclear repulsion energy = 36.589760405203 + + Numeric. integr. density = 19.999999998607 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00419592 y = 0.05852954 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205985111100 -0.511739485274 0.000000000000 + -0.511739485274 8.253419800568 0.000000000000 + 0.000000000000 0.000000000000 283.062555304056 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124105 2.881097 0.000000 0.000029 -0.000021 0.000000 + 2 H 1.539046 3.585274 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109428 1.073883 0.000000 -0.000015 0.000113 0.000000 + 4 O 0.108848 -2.631214 0.000000 -0.000010 -0.000082 0.000000 + 5 H -0.778148 -3.266520 -1.443230 0.000001 -0.000013 0.000004 + 6 H -0.778148 -3.266520 1.443230 0.000001 -0.000013 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06567349 1.52461085 0.00000000 + 2 H 1.0000 0.81442815 1.89724564 0.00000000 + 3 H 1.0000 0.05790657 0.56827461 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05759963 -1.39237881 0.00000000 + 2 H 1.0000 -0.41177830 -1.72856821 -0.76372462 + 3 H 1.0000 -0.41177830 -1.72856821 0.76372462 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2066.8 + Time prior to 1st pass: 2066.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745247 -8.56D+01 7.13D-09 6.76D-13 2067.4 + d= 0,ls=0.0,diis 2 -76.4264745247 -2.42D-13 2.98D-09 1.68D-13 2067.9 + + + Total DFT energy = -76.426474524659 + One electron energy = -123.034272779053 + Coulomb energy = 46.734587962294 + Exchange-Corr. energy = -9.292511349494 + Nuclear repulsion energy = 9.165721641594 + + Numeric. integr. density = 10.000000012045 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01797133 y = 2.81937368 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722707876225 -0.872957709273 0.000000000000 + -0.872957709273 2.639802750146 0.000000000000 + 0.000000000000 0.000000000000 6.362510626372 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124105 2.881097 0.000000 0.000447 0.008029 -0.000000 + 2 H 1.539046 3.585274 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109428 1.073883 0.000000 0.000589 -0.008082 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2069.5 + Time prior to 1st pass: 2069.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903324 -8.56D+01 2.82D-08 3.09D-12 2073.1 + d= 0,ls=0.0,diis 2 -76.4265903324 -6.68D-13 6.75D-09 3.36D-12 2076.7 + + + Total DFT energy = -76.426590332413 + One electron energy = -123.036087677523 + Coulomb energy = 46.736647624314 + Exchange-Corr. energy = -9.292871920798 + Nuclear repulsion energy = 9.165721641594 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 7.2s + + + + center of mass + -------------- + x = -0.01797133 y = 2.81937368 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722707876225 -0.872957709273 0.000000000000 + -0.872957709273 2.639802750146 0.000000000000 + 0.000000000000 0.000000000000 6.362510626372 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124105 2.881097 0.000000 0.000471 0.008011 0.000000 + 2 H 1.539046 3.585274 0.000000 -0.001051 0.000061 -0.000000 + 3 H 0.109428 1.073883 0.000000 0.000584 -0.008011 -0.000000 + 4 bqO 0.108848 -2.631214 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778148 -3.266520 -1.443230 0.000000 -0.000004 0.000001 + 6 bqH -0.778148 -3.266520 1.443230 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.45 | + ---------------------------------------- + | WALL | 0.01 | 8.45 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2091.4 + Time prior to 1st pass: 2091.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299998 -8.56D+01 5.78D-08 1.03D-11 2092.0 + d= 0,ls=0.0,diis 2 -76.4265299998 -7.67D-13 1.78D-08 9.60D-12 2092.5 + + + Total DFT energy = -76.426529999756 + One electron energy = -123.077714488434 + Coulomb energy = 46.756249932229 + Exchange-Corr. energy = -9.295085125175 + Nuclear repulsion energy = 9.190019681624 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00957948 y = -2.70231461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920920759374 -1.008727962305 0.000000000000 + -1.008727962305 5.606781617563 0.000000000000 + 0.000000000000 0.000000000000 2.130852769325 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108848 -2.631214 0.000000 0.000171 0.000123 0.000000 + 2 H -0.778148 -3.266520 -1.443230 -0.000085 -0.000061 -0.001224 + 3 H -0.778148 -3.266520 1.443230 -0.000085 -0.000061 0.001224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2094.1 + Time prior to 1st pass: 2094.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410678 -8.56D+01 1.07D-07 3.71D-11 2097.7 + d= 0,ls=0.0,diis 2 -76.4266410678 -1.05D-12 2.51D-08 4.73D-11 2101.2 + + + Total DFT energy = -76.426641067835 + One electron energy = -123.079280340272 + Coulomb energy = 46.758036597014 + Exchange-Corr. energy = -9.295417006201 + Nuclear repulsion energy = 9.190019681624 + + Numeric. integr. density = 10.000000013866 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00957948 y = -2.70231461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920920759374 -1.008727962305 0.000000000000 + -1.008727962305 5.606781617563 0.000000000000 + 0.000000000000 0.000000000000 2.130852769325 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124105 2.881097 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539046 3.585274 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109428 1.073883 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108848 -2.631214 0.000000 0.000159 0.000120 0.000000 + 5 H -0.778148 -3.266520 -1.443230 -0.000083 -0.000080 -0.001217 + 6 H -0.778148 -3.266520 1.443230 -0.000083 -0.000080 0.001217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.53 | + ---------------------------------------- + | WALL | 0.01 | 8.53 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124105 2.881097 0.000000 0.000007 -0.000015 -0.000000 + 2 H 1.539046 3.585274 0.000000 -0.000002 0.000000 0.000000 + 3 H 0.109428 1.073883 0.000000 -0.000008 0.000021 0.000000 + 4 O 0.108848 -2.631214 0.000000 0.000006 -0.000026 0.000000 + 5 H -0.778148 -3.266520 -1.443230 -0.000002 0.000010 -0.000004 + 6 H -0.778148 -3.266520 1.443230 -0.000002 0.000010 0.000004 + + + + BSSE error = 0.000115807754 + Supermolecular energy = -152.860112680622 + Corrected energy = -152.859996872868 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -152.85999687 4.1D-09 0.00002 0.00001 0.00009 0.00014 2115.8 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00002 + 3 Stretch 3 4 1.96065 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.62794 0.00000 + 7 Bend 2 1 3 105.58469 0.00000 + 8 Bend 3 4 5 110.56227 -0.00001 + 9 Bend 3 4 6 110.56227 -0.00001 + 10 Bend 5 4 6 105.82341 0.00000 + 11 Torsion 1 3 4 5 58.42838 -0.00000 + 12 Torsion 1 3 4 6 -58.42838 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2115.9 + Time prior to 1st pass: 2115.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148160 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126678 -1.89D+02 1.90D-06 9.16D-08 2118.1 + d= 0,ls=0.0,diis 2 -152.8601126773 -9.58D-09 8.09D-07 4.56D-09 2120.2 + d= 0,ls=0.0,diis 3 -152.8601126774 -4.04D-11 2.78D-07 5.25D-09 2122.4 + + + Total DFT energy = -152.860112677379 + One electron energy = -282.596002099537 + Coulomb energy = 111.745837297958 + Exchange-Corr. energy = -18.599710838011 + Nuclear repulsion energy = 36.589762962211 + + Numeric. integr. density = 19.999999998631 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00423644 y = 0.05862463 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205993725674 -0.518281639751 0.000000000000 + -0.518281639751 8.252907767836 0.000000000000 + 0.000000000000 0.000000000000 283.062042780101 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06565903 1.52466474 0.00000000 + 2 H 1.0000 0.81447413 1.89722548 0.00000000 + 3 H 1.0000 0.05784301 0.56831746 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05753363 -1.39231174 0.00000000 + 2 H 1.0000 -0.41174373 -1.72864003 -0.76372504 + 3 H 1.0000 -0.41174373 -1.72864003 0.76372504 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2122.4 + Time prior to 1st pass: 2122.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148140 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745110 -8.56D+01 7.91D-07 1.34D-08 2122.9 + d= 0,ls=0.0,diis 2 -76.4264745125 -1.47D-09 1.33D-07 1.89D-10 2123.5 + d= 0,ls=0.0,diis 3 -76.4264745126 -3.08D-11 3.78D-08 6.23D-12 2124.0 + + + Total DFT energy = -76.426474512551 + One electron energy = -123.034266086831 + Coulomb energy = 46.734585976363 + Exchange-Corr. energy = -9.292511137098 + Nuclear repulsion energy = 9.165716735015 + + Numeric. integr. density = 10.000000012046 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01794893 y = 2.81946651 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722565218892 -0.873040793990 0.000000000000 + -0.873040793990 2.639951848656 0.000000000000 + 0.000000000000 0.000000000000 6.362517067548 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2124.0 + Time prior to 1st pass: 2124.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148140 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903199 -8.56D+01 1.05D-06 1.69D-08 2127.6 + d= 0,ls=0.0,diis 2 -76.4265903215 -1.70D-09 2.89D-07 7.64D-10 2131.1 + d= 0,ls=0.0,diis 3 -76.4265903216 -1.73D-12 1.09D-07 9.50D-10 2134.6 + + + Total DFT energy = -76.426590321551 + One electron energy = -123.036018714211 + Coulomb energy = 46.736574714775 + Exchange-Corr. energy = -9.292863057131 + Nuclear repulsion energy = 9.165716735015 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 10.7s + + + + center of mass + -------------- + x = -0.01794893 y = 2.81946651 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722565218892 -0.873040793990 0.000000000000 + -0.873040793990 2.639951848656 0.000000000000 + 0.000000000000 0.000000000000 6.362517067548 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2134.7 + Time prior to 1st pass: 2134.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299904 -8.56D+01 2.56D-06 7.41D-08 2135.2 + d= 0,ls=0.0,diis 2 -76.4265299980 -7.63D-09 3.12D-07 1.24D-09 2135.7 + d= 0,ls=0.0,diis 3 -76.4265299982 -1.72D-10 1.50D-07 4.10D-11 2136.3 + + + Total DFT energy = -76.426529998169 + One electron energy = -123.077725355113 + Coulomb energy = 46.756260544713 + Exchange-Corr. energy = -9.295086396880 + Nuclear repulsion energy = 9.190021209111 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00947604 y = -2.70221725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.921522378938 -1.008928482483 0.000000000000 + -1.008928482483 5.606182787406 0.000000000000 + 0.000000000000 0.000000000000 2.130846452935 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2136.3 + Time prior to 1st pass: 2136.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410477 -8.56D+01 1.74D-06 7.55D-08 2139.9 + d= 0,ls=0.0,diis 2 -76.4266410558 -8.07D-09 7.46D-07 3.41D-09 2143.4 + d= 0,ls=0.0,diis 3 -76.4266410559 -6.37D-11 2.45D-07 3.73D-09 2147.0 + + + Total DFT energy = -76.426641055883 + One electron energy = -123.079395555466 + Coulomb energy = 46.758166051197 + Exchange-Corr. energy = -9.295432760725 + Nuclear repulsion energy = 9.190021209111 + + Numeric. integr. density = 10.000000013875 + + Total iterative time = 10.7s + + + + center of mass + -------------- + x = 0.00947604 y = -2.70221725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.921522378938 -1.008928482483 0.000000000000 + -1.008928482483 5.606182787406 0.000000000000 + 0.000000000000 0.000000000000 2.130846452935 + + BSSE error = 0.000115809001 + Supermolecular energy = -152.860112677379 + Corrected energy = -152.859996868378 + + Line search: + step= 1.00 grad=-5.7D-09 hess= 1.0D-08 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06565903 1.52466474 0.00000000 + 2 H 1.0000 0.81447413 1.89722548 0.00000000 + 3 H 1.0000 0.05784301 0.56831746 0.00000000 + 4 O 8.0000 0.05753363 -1.39231174 0.00000000 + 5 H 1.0000 -0.41174373 -1.72864003 -0.76372504 + 6 H 1.0000 -0.41174373 -1.72864003 0.76372504 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897629622 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0305634965 0.1267757408 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2147.0 + Time prior to 1st pass: 2147.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126778 -1.89D+02 9.60D-08 3.96D-11 2149.2 + d= 0,ls=0.0,diis 2 -152.8601126778 -5.63D-12 2.29D-08 5.24D-11 2151.4 + + + Total DFT energy = -152.860112677810 + One electron energy = -282.595924057866 + Coulomb energy = 111.745749079979 + Exchange-Corr. energy = -18.599700662135 + Nuclear repulsion energy = 36.589762962211 + + Numeric. integr. density = 19.999999998631 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00423644 y = 0.05862463 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.205993725674 -0.518281639751 0.000000000000 + -0.518281639751 8.252907767836 0.000000000000 + 0.000000000000 0.000000000000 283.062042780101 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124078 2.881199 0.000000 0.000028 -0.000021 0.000000 + 2 H 1.539133 3.585236 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109307 1.073964 0.000000 -0.000014 0.000112 0.000000 + 4 O 0.108723 -2.631088 0.000000 -0.000010 -0.000080 0.000000 + 5 H -0.778083 -3.266656 -1.443231 0.000001 -0.000014 0.000004 + 6 H -0.778083 -3.266656 1.443231 0.000001 -0.000014 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06565903 1.52466474 0.00000000 + 2 H 1.0000 0.81447413 1.89722548 0.00000000 + 3 H 1.0000 0.05784301 0.56831746 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05753363 -1.39231174 0.00000000 + 2 H 1.0000 -0.41174373 -1.72864003 -0.76372504 + 3 H 1.0000 -0.41174373 -1.72864003 0.76372504 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2160.5 + Time prior to 1st pass: 2160.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745126 -8.56D+01 9.37D-09 1.10D-12 2161.1 + d= 0,ls=0.0,diis 2 -76.4264745126 3.27D-13 4.85D-09 1.00D-12 2161.6 + + + Total DFT energy = -76.426474512551 + One electron energy = -123.034266491375 + Coulomb energy = 46.734586435682 + Exchange-Corr. energy = -9.292511191873 + Nuclear repulsion energy = 9.165716735015 + + Numeric. integr. density = 10.000000012044 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01794893 y = 2.81946651 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722565218892 -0.873040793990 0.000000000000 + -0.873040793990 2.639951848656 0.000000000000 + 0.000000000000 0.000000000000 6.362517067548 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124078 2.881199 0.000000 0.000447 0.008030 0.000000 + 2 H 1.539133 3.585236 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109307 1.073964 0.000000 0.000589 -0.008083 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2163.2 + Time prior to 1st pass: 2163.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903216 -8.56D+01 2.68D-08 2.84D-12 2166.8 + d= 0,ls=0.0,diis 2 -76.4265903216 -5.12D-13 6.49D-09 3.11D-12 2170.3 + + + Total DFT energy = -76.426590321629 + One electron energy = -123.036078823796 + Coulomb energy = 46.736643175783 + Exchange-Corr. energy = -9.292871408631 + Nuclear repulsion energy = 9.165716735015 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01794893 y = 2.81946651 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722565218892 -0.873040793990 0.000000000000 + -0.873040793990 2.639951848656 0.000000000000 + 0.000000000000 0.000000000000 6.362517067548 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124078 2.881199 0.000000 0.000471 0.008012 0.000000 + 2 H 1.539133 3.585236 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.109307 1.073964 0.000000 0.000584 -0.008012 -0.000000 + 4 bqO 0.108723 -2.631088 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778083 -3.266656 -1.443231 0.000000 -0.000004 0.000001 + 6 bqH -0.778083 -3.266656 1.443231 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2185.0 + Time prior to 1st pass: 2185.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299982 -8.56D+01 5.05D-08 4.80D-12 2185.5 + d= 0,ls=0.0,diis 2 -76.4265299982 -2.84D-13 1.58D-08 1.17D-12 2186.1 + + + Total DFT energy = -76.426529998177 + One electron energy = -123.077725851897 + Coulomb energy = 46.756261110107 + Exchange-Corr. energy = -9.295086465498 + Nuclear repulsion energy = 9.190021209111 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00947604 y = -2.70221725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.921522378938 -1.008928482483 0.000000000000 + -1.008928482483 5.606182787406 0.000000000000 + 0.000000000000 0.000000000000 2.130846452935 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108723 -2.631088 0.000000 0.000171 0.000122 0.000000 + 2 H -0.778083 -3.266656 -1.443231 -0.000085 -0.000061 -0.001224 + 3 H -0.778083 -3.266656 1.443231 -0.000085 -0.000061 0.001224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2187.7 + Time prior to 1st pass: 2187.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410562 -8.56D+01 1.00D-07 3.28D-11 2191.3 + d= 0,ls=0.0,diis 2 -76.4266410562 -1.90D-12 2.36D-08 4.16D-11 2194.8 + + + Total DFT energy = -76.426641056187 + One electron energy = -123.079282148484 + Coulomb energy = 46.758036890360 + Exchange-Corr. energy = -9.295417007174 + Nuclear repulsion energy = 9.190021209111 + + Numeric. integr. density = 10.000000013875 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00947604 y = -2.70221725 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.921522378938 -1.008928482483 0.000000000000 + -1.008928482483 5.606182787406 0.000000000000 + 0.000000000000 0.000000000000 2.130846452935 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124078 2.881199 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539133 3.585236 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109307 1.073964 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108723 -2.631088 0.000000 0.000159 0.000120 0.000000 + 5 H -0.778083 -3.266656 -1.443231 -0.000083 -0.000080 -0.001217 + 6 H -0.778083 -3.266656 1.443231 -0.000083 -0.000080 0.001217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.56 | + ---------------------------------------- + | WALL | 0.01 | 8.56 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124078 2.881199 0.000000 0.000006 -0.000015 -0.000000 + 2 H 1.539133 3.585236 0.000000 -0.000001 0.000000 0.000000 + 3 H 0.109307 1.073964 0.000000 -0.000008 0.000020 0.000000 + 4 O 0.108723 -2.631088 0.000000 0.000006 -0.000024 0.000000 + 5 H -0.778083 -3.266656 -1.443231 -0.000002 0.000009 -0.000004 + 6 H -0.778083 -3.266656 1.443231 -0.000002 0.000009 0.000004 + + + + BSSE error = 0.000115809078 + Supermolecular energy = -152.860112677810 + Corrected energy = -152.859996868732 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -152.85999687 4.1D-09 0.00001 0.00001 0.00008 0.00014 2209.5 ok ok @@ -140976,601 +65447,37 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95576 0.00000 - 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96833 -0.00000 - 4 Stretch 4 5 0.95739 0.00000 - 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.77683 -0.00000 - 7 Bend 2 1 3 105.56008 -0.00000 - 8 Bend 3 4 5 110.75027 0.00000 - 9 Bend 3 4 6 110.75027 0.00000 - 10 Bend 5 4 6 105.81884 0.00000 - 11 Torsion 1 3 4 5 58.54114 0.00000 - 12 Torsion 1 3 4 6 -58.54114 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96063 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.63255 0.00000 + 7 Bend 2 1 3 105.58455 0.00000 + 8 Bend 3 4 5 110.57119 -0.00001 + 9 Bend 3 4 6 110.57119 -0.00001 + 10 Bend 5 4 6 105.82352 0.00000 + 11 Torsion 1 3 4 5 58.43389 -0.00000 + 12 Torsion 1 3 4 6 -58.43389 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141633,12 +65540,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -141657,14 +65564,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -141673,11 +65580,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -141692,7 +65599,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -141708,88 +65615,90 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2209.6 + Time prior to 1st pass: 2209.6 + Local filesystem for scratch_dir - Time after variat. SCF: 201.8 - Time prior to 1st pass: 201.8 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148120 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127853 -1.89D+02 5.56D-07 8.32D-09 202.1 - d= 0,ls=0.0,diis 2 -152.8601127862 -8.80D-10 2.74D-07 4.50D-10 202.5 + d= 0,ls=0.0,diis 1 -152.8601126656 -1.89D+02 1.81D-06 8.29D-08 2211.8 + d= 0,ls=0.0,diis 2 -152.8601126743 -8.70D-09 7.64D-07 4.09D-09 2213.9 + d= 0,ls=0.0,diis 3 -152.8601126743 -3.53D-11 2.62D-07 4.71D-09 2216.1 - Total DFT energy = -152.860112786164 - One electron energy = -282.495419668796 - Coulomb energy = 111.695351403334 - Exchange-Corr. energy = -18.599497585675 - Nuclear repulsion energy = 36.539453064973 + Total DFT energy = -152.860112674349 + One electron energy = -282.596027409069 + Coulomb energy = 111.745858251047 + Exchange-Corr. energy = -18.599710626984 + Nuclear repulsion energy = 36.589767110656 - Numeric. integr. density = 19.999999999784 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998647 + Total iterative time = 6.5s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00488645 y = 0.06078010 z = 0.00000000 + x = -0.00427480 y = 0.05871515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718119295701 -0.746623564143 0.000000000000 - -0.746623564143 8.244471344165 0.000000000000 - 0.000000000000 0.000000000000 284.566569842715 - - + 283.206106350397 -0.524488563031 0.000000000000 + -0.524488563031 8.252418201802 0.000000000000 + 0.000000000000 0.000000000000 283.061665755221 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - + 1 O 8.0000 -0.06564522 1.52471639 0.00000000 + 2 H 1.0000 0.81451816 1.89720567 0.00000000 + 3 H 1.0000 0.05778169 0.56835863 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -141798,26 +65707,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577470 -1.39487366 0.00000000 - 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 - + 1 O 8.0000 0.05747104 -1.39224826 0.00000000 + 2 H 1.0000 -0.41171070 -1.72870827 -0.76372504 + 3 H 1.0000 -0.41171070 -1.72870827 0.76372504 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -141826,576 +65735,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142457,7 +65802,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -142476,14 +65821,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -142496,7 +65841,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -142511,7 +65856,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -142527,70 +65872,52 @@ task dft optimize - Time after variat. SCF: 202.6 - Time prior to 1st pass: 202.6 + Time after variat. SCF: 2216.1 + Time prior to 1st pass: 2216.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148100 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770487 -8.56D+01 1.96D-07 8.02D-10 202.8 - d= 0,ls=0.0,diis 2 -76.4264770488 -8.75D-11 4.25D-08 1.75D-11 202.9 + d= 0,ls=0.0,diis 1 -76.4264745014 -8.56D+01 7.62D-07 1.24D-08 2216.7 + d= 0,ls=0.0,diis 2 -76.4264745028 -1.37D-09 1.28D-07 1.76D-10 2217.2 + d= 0,ls=0.0,diis 3 -76.4264745028 -2.82D-11 3.62D-08 5.35D-12 2217.7 - Total DFT energy = -76.426477048805 - One electron energy = -123.035555656408 - Coulomb energy = 46.735190564669 - Exchange-Corr. energy = -9.292587671810 - Nuclear repulsion energy = 9.166475714743 + Total DFT energy = -76.426474502802 + One electron energy = -123.034257955685 + Coulomb energy = 46.734580464476 + Exchange-Corr. energy = -9.292510493555 + Nuclear repulsion energy = 9.165713481962 - Numeric. integr. density = 10.000000013629 + Numeric. integr. density = 10.000000012234 - Total iterative time = 0.2s + Total iterative time = 1.5s center of mass -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 + x = -0.01792758 y = 2.81955545 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - + 3.722426481756 -0.873120163028 0.000000000000 + -0.873120163028 2.640094726812 0.000000000000 + 0.000000000000 0.000000000000 6.362521208568 + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142634,550 +65961,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143196,7 +65979,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -143215,14 +65998,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -143231,13 +66014,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -143252,7 +66035,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -143268,50 +66051,73 @@ task dft optimize - Time after variat. SCF: 203.0 - Time prior to 1st pass: 203.0 + Time after variat. SCF: 2217.7 + Time prior to 1st pass: 2217.7 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148100 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919605 -8.56D+01 2.93D-07 1.06D-09 203.4 - d= 0,ls=0.0,diis 2 -76.4265919606 -1.08D-10 5.40D-08 2.34D-11 203.8 + d= 0,ls=0.0,diis 1 -76.4265903114 -8.56D+01 9.99D-07 1.56D-08 2221.3 + d= 0,ls=0.0,diis 2 -76.4265903129 -1.57D-09 2.80D-07 7.15D-10 2224.8 + d= 0,ls=0.0,diis 3 -76.4265903129 -1.93D-12 1.05D-07 8.89D-10 2228.3 - Total DFT energy = -76.426591960568 - One electron energy = -123.037345289242 - Coulomb energy = 46.737222390300 - Exchange-Corr. energy = -9.292944776369 - Nuclear repulsion energy = 9.166475714743 + Total DFT energy = -76.426590312949 + One electron energy = -123.036014703943 + Coulomb energy = 46.736573895067 + Exchange-Corr. energy = -9.292862986036 + Nuclear repulsion energy = 9.165713481962 - Numeric. integr. density = 10.000000014643 + Numeric. integr. density = 10.000000013483 - Total iterative time = 0.8s + Total iterative time = 10.6s center of mass -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 + x = -0.01792758 y = 2.81955545 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - + 3.722426481756 -0.873120163028 0.000000000000 + -0.873120163028 2.640094726812 0.000000000000 + 0.000000000000 0.000000000000 6.362521208568 + NWChem DFT Module ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143336,593 +66142,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -143937,7 +66158,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -143956,14 +66177,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -143976,7 +66197,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -143991,7 +66212,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -144007,50 +66228,52 @@ task dft optimize - Time after variat. SCF: 203.9 - Time prior to 1st pass: 203.9 + Time after variat. SCF: 2228.4 + Time prior to 1st pass: 2228.4 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298369 -8.56D+01 8.01D-07 7.16D-09 204.0 - d= 0,ls=0.0,diis 2 -76.4265298377 -7.39D-10 1.07D-07 1.33D-10 204.1 + d= 0,ls=0.0,diis 1 -76.4265299915 -8.56D+01 2.43D-06 6.67D-08 2228.9 + d= 0,ls=0.0,diis 2 -76.4265299984 -6.88D-09 2.96D-07 1.12D-09 2229.4 + d= 0,ls=0.0,diis 3 -76.4265299985 -1.55D-10 1.42D-07 4.08D-11 2229.9 - Total DFT energy = -76.426529837685 - One electron energy = -123.078021920066 - Coulomb energy = 46.756403245618 - Exchange-Corr. energy = -9.295104076486 - Nuclear repulsion energy = 9.190192913249 + Total DFT energy = -76.426529998525 + One electron energy = -123.077728994841 + Coulomb energy = 46.756258571738 + Exchange-Corr. energy = -9.295086136693 + Nuclear repulsion energy = 9.190026561271 - Numeric. integr. density = 10.000000014548 + Numeric. integr. density = 10.000000012906 - Total iterative time = 0.2s + Total iterative time = 1.6s center of mass -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 + x = 0.00937798 y = -2.70212515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 - + 4.922088925012 -1.009117963376 0.000000000000 + -1.009117963376 5.605609193249 0.000000000000 + 0.000000000000 0.000000000000 2.130839321283 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144070,570 +66293,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144676,7 +66335,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -144695,14 +66354,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -144711,13 +66370,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -144732,7 +66391,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -144748,114 +66407,124 @@ task dft optimize - Time after variat. SCF: 204.2 - Time prior to 1st pass: 204.2 + Time after variat. SCF: 2230.0 + Time prior to 1st pass: 2230.0 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114473911 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401013 -8.56D+01 5.45D-07 7.34D-09 204.6 - d= 0,ls=0.0,diis 2 -76.4266401020 -7.71D-10 2.58D-07 4.00D-10 205.0 + d= 0,ls=0.0,diis 1 -76.4266410393 -8.56D+01 1.66D-06 6.81D-08 2233.5 + d= 0,ls=0.0,diis 2 -76.4266410466 -7.29D-09 7.03D-07 3.03D-09 2237.0 + d= 0,ls=0.0,diis 3 -76.4266410467 -5.73D-11 2.30D-07 3.29D-09 2240.5 - Total DFT energy = -76.426640102023 - One electron energy = -123.079568099620 - Coulomb energy = 46.758167310584 - Exchange-Corr. energy = -9.295432226235 - Nuclear repulsion energy = 9.190192913249 + Total DFT energy = -76.426641046677 + One electron energy = -123.079397374197 + Coulomb energy = 46.758161997808 + Exchange-Corr. energy = -9.295432231559 + Nuclear repulsion energy = 9.190026561271 - Numeric. integr. density = 10.000000015179 + Numeric. integr. density = 10.000000013916 - Total iterative time = 0.8s + Total iterative time = 10.6s center of mass -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 + x = 0.00937798 y = -2.70212515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 + 4.922088925012 -1.009117963376 0.000000000000 + -1.009117963376 5.605609193249 0.000000000000 + 0.000000000000 0.000000000000 2.130839321283 - BSSE error = 0.000114911762 - Supermolecular energy = -152.860112786164 - Corrected energy = -152.859997874402 + BSSE error = 0.000115810147 + Supermolecular energy = -152.860112674349 + Corrected energy = -152.859996864202 Line search: - step= 1.00 grad=-6.5D-11 hess=-2.9D-09 energy= -152.859998 mode=accept - new step= 1.00 predicted energy= -152.859998 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-5.1D-09 hess= 9.7D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- - Step 8 + Step 16 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - 4 O 8.0000 0.05577470 -1.39487366 0.00000000 - 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 - + 1 O 8.0000 -0.06564522 1.52471639 0.00000000 + 2 H 1.0000 0.81451816 1.89720567 0.00000000 + 3 H 1.0000 0.05778169 0.56835863 0.00000000 + 4 O 8.0000 0.05747104 -1.39224826 0.00000000 + 5 H 1.0000 -0.41171070 -1.72870827 -0.76372504 + 6 H 1.0000 -0.41171070 -1.72870827 0.76372504 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5394530650 + Effective nuclear repulsion energy (a.u.) 36.5897671107 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414993821 0.1630400080 0.0000000000 - + -0.0312087785 0.1282986491 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144892,578 +66561,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -145482,12 +66579,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -145506,14 +66603,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -145522,11 +66619,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -145541,7 +66638,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -145557,69 +66654,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2240.6 + Time prior to 1st pass: 2240.6 + Local filesystem for scratch_dir - Time after variat. SCF: 205.3 - Time prior to 1st pass: 205.3 - - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 19867661 + Max. records in memory = 67 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.41 114411831 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127861 -1.89D+02 2.03D-07 5.13D-10 205.6 - d= 0,ls=0.0,diis 2 -152.8601127861 -2.33D-12 1.24D-07 8.53D-10 206.0 + d= 0,ls=0.0,diis 1 -152.8601126747 -1.89D+02 9.17D-08 3.61D-11 2242.8 + d= 0,ls=0.0,diis 2 -152.8601126747 -8.41D-12 2.19D-08 4.79D-11 2245.0 - Total DFT energy = -152.860112786142 - One electron energy = -282.495438171807 - Coulomb energy = 111.695372226400 - Exchange-Corr. energy = -18.599499905708 - Nuclear repulsion energy = 36.539453064973 + Total DFT energy = -152.860112674736 + One electron energy = -282.595955431992 + Coulomb energy = 111.745776906435 + Exchange-Corr. energy = -18.599701259836 + Nuclear repulsion energy = 36.589767110656 - Numeric. integr. density = 19.999999999784 - - Total iterative time = 0.7s + Numeric. integr. density = 19.999999998647 + Total iterative time = 4.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00488645 y = 0.06078010 z = 0.00000000 + x = -0.00427480 y = 0.05871515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718119295701 -0.746623564143 0.000000000000 - -0.746623564143 8.244471344165 0.000000000000 - 0.000000000000 0.000000000000 284.566569842715 + 283.206106350397 -0.524488563031 0.000000000000 + -0.524488563031 8.252418201802 0.000000000000 + 0.000000000000 0.000000000000 283.061665755221 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145668,571 +66766,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -146251,14 +66785,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -146267,11 +66801,11 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -146286,7 +66820,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -146295,12 +66829,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -146312,39 +66846,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543042 3.590238 0.000000 -0.000004 0.000013 0.000000 - 3 H 0.106338 1.083694 0.000000 -0.000005 0.000092 0.000000 - 4 O 0.105399 -2.635929 0.000000 -0.000016 -0.000056 0.000000 - 5 H -0.777772 -3.276612 -1.443159 0.000002 -0.000023 0.000010 - 6 H -0.777772 -3.276612 1.443159 0.000002 -0.000023 -0.000010 - + 1 O -0.124051 2.881296 0.000000 0.000028 -0.000020 0.000000 + 2 H 1.539216 3.585199 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109192 1.074042 0.000000 -0.000014 0.000111 0.000000 + 4 O 0.108605 -2.630968 0.000000 -0.000011 -0.000079 0.000000 + 5 H -0.778020 -3.266785 -1.443231 0.000001 -0.000014 0.000004 + 6 H -0.778020 -3.266785 1.443231 0.000001 -0.000014 -0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.65 | + | CPU | 0.01 | 5.98 | ---------------------------------------- - | WALL | 0.01 | 0.65 | + | WALL | 0.01 | 5.98 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - + 1 O 8.0000 -0.06564522 1.52471639 0.00000000 + 2 H 1.0000 0.81451816 1.89720567 0.00000000 + 3 H 1.0000 0.05778169 0.56835863 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -146353,26 +66887,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577470 -1.39487366 0.00000000 - 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 - + 1 O 8.0000 0.05747104 -1.39224826 0.00000000 + 2 H 1.0000 -0.41171070 -1.72870827 -0.76372504 + 3 H 1.0000 -0.41171070 -1.72870827 0.76372504 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -146381,576 +66915,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147012,7 +66982,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -147031,14 +67001,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -147051,7 +67021,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -147066,7 +67036,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -147082,129 +67052,46 @@ task dft optimize - Time after variat. SCF: 207.7 - Time prior to 1st pass: 207.7 + Time after variat. SCF: 2254.1 + Time prior to 1st pass: 2254.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514175 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770488 -8.56D+01 3.33D-08 1.22D-11 207.8 - d= 0,ls=0.0,diis 2 -76.4264770488 1.02D-12 1.79D-08 1.96D-11 207.9 + d= 0,ls=0.0,diis 1 -76.4264745028 -8.56D+01 6.54D-09 5.68D-13 2254.7 + d= 0,ls=0.0,diis 2 -76.4264745028 1.14D-13 2.73D-09 1.42D-13 2255.2 - Total DFT energy = -76.426477048806 - One electron energy = -123.035559773527 - Coulomb energy = 46.735195242274 - Exchange-Corr. energy = -9.292588232297 - Nuclear repulsion energy = 9.166475714743 + Total DFT energy = -76.426474502803 + One electron energy = -123.034257764439 + Coulomb energy = 46.734580245669 + Exchange-Corr. energy = -9.292510465995 + Nuclear repulsion energy = 9.165713481962 - Numeric. integr. density = 10.000000013629 + Numeric. integr. density = 10.000000012235 - Total iterative time = 0.2s + Total iterative time = 1.0s center of mass -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 + x = -0.01792758 y = 2.81955545 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 3.722426481756 -0.873120163028 0.000000000000 + -0.873120163028 2.640094726812 0.000000000000 + 0.000000000000 0.000000000000 6.362521208568 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147253,487 +67140,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -147752,14 +67159,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -147772,7 +67179,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -147787,7 +67194,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -147796,12 +67203,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -147812,586 +67219,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000430 0.007880 -0.000000 - 2 H 1.543042 3.590238 0.000000 -0.001015 0.000021 -0.000000 - 3 H 0.106338 1.083694 0.000000 0.000585 -0.007901 0.000000 - + 1 O -0.124051 2.881296 0.000000 0.000448 0.008030 -0.000000 + 2 H 1.539216 3.585199 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109192 1.074042 0.000000 0.000588 -0.008084 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148453,7 +67296,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -148472,14 +67315,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -148488,13 +67331,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -148509,7 +67352,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -148525,45 +67368,46 @@ task dft optimize - Time after variat. SCF: 208.4 - Time prior to 1st pass: 208.4 + Time after variat. SCF: 2256.8 + Time prior to 1st pass: 2256.8 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919606 -8.56D+01 3.62D-08 2.20D-11 208.8 - d= 0,ls=0.0,diis 2 -76.4265919606 1.08D-12 2.24D-08 3.61D-11 209.3 + d= 0,ls=0.0,diis 1 -76.4265903130 -8.56D+01 2.59D-08 2.62D-12 2260.4 + d= 0,ls=0.0,diis 2 -76.4265903130 1.85D-13 6.23D-09 2.86D-12 2263.9 - Total DFT energy = -76.426591960568 - One electron energy = -123.037339412563 - Coulomb energy = 46.737215652252 - Exchange-Corr. energy = -9.292943915000 - Nuclear repulsion energy = 9.166475714743 + Total DFT energy = -76.426590313022 + One electron energy = -123.036072895161 + Coulomb energy = 46.736640171116 + Exchange-Corr. energy = -9.292871070939 + Nuclear repulsion energy = 9.165713481962 - Numeric. integr. density = 10.000000014643 + Numeric. integr. density = 10.000000013483 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = -0.01633186 y = 2.82919118 z = 0.00000000 + x = -0.01792758 y = 2.81955545 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715867260857 -0.875095778867 0.000000000000 - -0.875095778867 2.645506382773 0.000000000000 - 0.000000000000 0.000000000000 6.361373643631 + 3.722426481756 -0.873120163028 0.000000000000 + -0.873120163028 2.640094726812 0.000000000000 + 0.000000000000 0.000000000000 6.362521208568 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148612,571 +67456,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -149195,14 +67475,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -149211,13 +67491,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -149232,7 +67512,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -149241,12 +67521,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -149257,589 +67537,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000452 0.007865 -0.000000 - 2 H 1.543042 3.590238 0.000000 -0.001030 0.000028 0.000000 - 3 H 0.106338 1.083694 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105399 -2.635929 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777772 -3.276612 -1.443159 0.000000 -0.000004 0.000001 - 6 bqH -0.777772 -3.276612 1.443159 0.000000 -0.000004 -0.000001 - + 1 O -0.124051 2.881296 0.000000 0.000471 0.008013 0.000000 + 2 H 1.539216 3.585199 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.109192 1.074042 0.000000 0.000583 -0.008012 -0.000000 + 4 bqO 0.108605 -2.630968 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.778020 -3.266785 -1.443231 0.000000 -0.000004 0.000001 + 6 bqH -0.778020 -3.266785 1.443231 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.92 | + | CPU | 0.01 | 8.40 | ---------------------------------------- - | WALL | 0.01 | 0.92 | + | WALL | 0.01 | 8.40 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -149901,7 +67617,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -149920,14 +67636,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -149940,7 +67656,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -149955,7 +67671,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -149971,45 +67687,46 @@ task dft optimize - Time after variat. SCF: 211.2 - Time prior to 1st pass: 211.2 + Time after variat. SCF: 2278.5 + Time prior to 1st pass: 2278.5 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 19867661 + Max. records in memory = 41 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.51 114514439 - Stack Space remaining (MW): 123.88 123882796 + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298377 -8.56D+01 6.94D-08 2.72D-11 211.3 - d= 0,ls=0.0,diis 2 -76.4265298377 7.96D-13 2.64D-08 3.90D-11 211.4 + d= 0,ls=0.0,diis 1 -76.4265299985 -8.56D+01 5.18D-08 8.26D-12 2279.0 + d= 0,ls=0.0,diis 2 -76.4265299985 -4.26D-13 1.60D-08 7.70D-12 2279.5 - Total DFT energy = -76.426529837700 - One electron energy = -123.078027673131 - Coulomb energy = 46.756409789180 - Exchange-Corr. energy = -9.295104866998 - Nuclear repulsion energy = 9.190192913249 + Total DFT energy = -76.426529998535 + One electron energy = -123.077727731444 + Coulomb energy = 46.756257133375 + Exchange-Corr. energy = -9.295085961738 + Nuclear repulsion energy = 9.190026561271 - Numeric. integr. density = 10.000000014548 + Numeric. integr. density = 10.000000012911 - Total iterative time = 0.2s + Total iterative time = 1.1s center of mass -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 + x = 0.00937798 y = -2.70212515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 + 4.922088925012 -1.009117963376 0.000000000000 + -1.009117963376 5.605609193249 0.000000000000 + 0.000000000000 0.000000000000 2.130839321283 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150058,571 +67775,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -150641,14 +67794,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -150661,7 +67814,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -150676,7 +67829,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -150685,12 +67838,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -150701,22 +67854,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.105399 -2.635929 0.000000 0.000159 0.000115 0.000000 - 2 H -0.777772 -3.276612 -1.443159 -0.000080 -0.000058 -0.001203 - 3 H -0.777772 -3.276612 1.443159 -0.000080 -0.000058 0.001203 - + 1 O 0.108605 -2.630968 0.000000 0.000170 0.000122 0.000000 + 2 H -0.778020 -3.266785 -1.443231 -0.000085 -0.000061 -0.001223 + 3 H -0.778020 -3.266785 1.443231 -0.000085 -0.000061 0.001223 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.07 | + | CPU | 0.00 | 0.63 | ---------------------------------------- - | WALL | 0.00 | 0.07 | + | WALL | 0.00 | 0.63 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150766,570 +67919,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -151342,7 +67931,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -151361,14 +67950,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -151377,13 +67966,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -151398,7 +67987,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -151414,45 +68003,46 @@ task dft optimize - Time after variat. SCF: 212.0 - Time prior to 1st pass: 212.0 + Time after variat. SCF: 2281.1 + Time prior to 1st pass: 2281.1 + Local filesystem for scratch_dir - Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Grid_pts file = ./w2_mbk.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 19867661 + Max. records in memory = 80 Max. recs in file = 3148089 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 114.47 114474775 - Stack Space remaining (MW): 123.88 123882300 + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401020 -8.56D+01 1.85D-07 4.54D-10 212.4 - d= 0,ls=0.0,diis 2 -76.4266401020 2.19D-11 1.14D-07 7.46D-10 212.8 + d= 0,ls=0.0,diis 1 -76.4266410469 -8.56D+01 9.57D-08 3.00D-11 2284.7 + d= 0,ls=0.0,diis 2 -76.4266410469 -1.45D-12 2.26D-08 3.82D-11 2288.2 - Total DFT energy = -76.426640102005 - One electron energy = -123.079590603084 - Coulomb energy = 46.758192973949 - Exchange-Corr. energy = -9.295435386118 - Nuclear repulsion energy = 9.190192913249 + Total DFT energy = -76.426641046946 + One electron energy = -123.079291005299 + Coulomb energy = 46.758040852763 + Exchange-Corr. energy = -9.295417455682 + Nuclear repulsion energy = 9.190026561271 - Numeric. integr. density = 10.000000015178 + Numeric. integr. density = 10.000000013916 - Total iterative time = 0.8s + Total iterative time = 7.1s center of mass -------------- - x = 0.00655896 y = -2.70763099 z = 0.00000000 + x = 0.00937798 y = -2.70212515 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932788418146 -1.012878788605 0.000000000000 - -1.012878788605 5.594246286259 0.000000000000 - 0.000000000000 0.000000000000 2.131013907254 + 4.922088925012 -1.009117963376 0.000000000000 + -1.009117963376 5.605609193249 0.000000000000 + 0.000000000000 0.000000000000 2.130839321283 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151501,571 +68091,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -152084,14 +68110,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 6.0.0 + Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -152100,13 +68126,13 @@ task dft optimize Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- bqO 0.60 100 16.0 1454 - bqH 0.35 100 17.0 1202 + bqH 0.35 100 18.0 1202 O 0.60 100 16.0 1454 - H 0.35 100 17.0 1202 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -152121,7 +68147,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -152130,12 +68156,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -152146,19 +68172,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.122316 2.891221 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543042 3.590238 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106338 1.083694 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105399 -2.635929 0.000000 0.000149 0.000114 0.000000 - 5 H -0.777772 -3.276612 -1.443159 -0.000078 -0.000077 -0.001195 - 6 H -0.777772 -3.276612 1.443159 -0.000078 -0.000077 0.001195 - + 1 bqO -0.124051 2.881296 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539216 3.585199 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109192 1.074042 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108605 -2.630968 0.000000 0.000158 0.000119 0.000000 + 5 H -0.778020 -3.266785 -1.443231 -0.000082 -0.000080 -0.001216 + 6 H -0.778020 -3.266785 1.443231 -0.000082 -0.000080 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.93 | + | CPU | 0.01 | 8.53 | ---------------------------------------- - | WALL | 0.01 | 0.93 | + | WALL | 0.01 | 8.53 | ---------------------------------------- @@ -152166,24 +68192,38797 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.122316 2.891221 0.000000 0.000001 -0.000000 0.000000 - 2 H 1.543042 3.590238 0.000000 0.000000 -0.000001 -0.000000 - 3 H 0.106338 1.083694 0.000000 0.000000 0.000001 -0.000000 - 4 O 0.105399 -2.635929 0.000000 -0.000001 -0.000001 0.000000 - 5 H -0.777772 -3.276612 -1.443159 -0.000000 0.000000 0.000001 - 6 H -0.777772 -3.276612 1.443159 -0.000000 0.000000 -0.000001 + 1 O -0.124051 2.881296 0.000000 0.000006 -0.000014 -0.000000 + 2 H 1.539216 3.585199 0.000000 -0.000001 0.000000 0.000000 + 3 H 0.109192 1.074042 0.000000 -0.000007 0.000019 0.000000 + 4 O 0.108605 -2.630968 0.000000 0.000005 -0.000023 0.000000 + 5 H -0.778020 -3.266785 -1.443231 -0.000001 0.000009 -0.000004 + 6 H -0.778020 -3.266785 1.443231 -0.000001 0.000009 0.000004 + + + BSSE error = 0.000115810219 + Supermolecular energy = -152.860112674736 + Corrected energy = -152.859996864518 - - BSSE error = 0.000114911762 - Supermolecular energy = -152.860112786142 - Corrected energy = -152.859997874380 - - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 +@ 16 -152.85999686 4.2D-09 0.00001 0.00001 0.00008 0.00013 2302.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96061 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.63702 -0.00000 + 7 Bend 2 1 3 105.58440 0.00000 + 8 Bend 3 4 5 110.57964 -0.00001 + 9 Bend 3 4 6 110.57964 -0.00001 + 10 Bend 5 4 6 105.82362 0.00000 + 11 Torsion 1 3 4 5 58.43911 -0.00000 + 12 Torsion 1 3 4 6 -58.43911 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2303.0 + Time prior to 1st pass: 2303.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148089 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126635 -1.89D+02 1.71D-06 7.40D-08 2305.2 + d= 0,ls=0.0,diis 2 -152.8601126713 -7.77D-09 7.26D-07 3.68D-09 2307.3 + d= 0,ls=0.0,diis 3 -152.8601126713 -3.06D-11 2.49D-07 4.23D-09 2309.5 + + + Total DFT energy = -152.860112671335 + One electron energy = -282.596051134141 + Coulomb energy = 111.745879970945 + Exchange-Corr. energy = -18.599710340709 + Nuclear repulsion energy = 36.589768832570 + + Numeric. integr. density = 19.999999998624 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00431089 y = 0.05880075 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206133051830 -0.530320461129 0.000000000000 + -0.530320461129 8.251963134786 0.000000000000 + 0.000000000000 0.000000000000 283.061229549441 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06563227 1.52476502 0.00000000 + 2 H 1.0000 0.81455996 1.89718651 0.00000000 + 3 H 1.0000 0.05772328 0.56839719 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05741219 -1.39218804 0.00000000 + 2 H 1.0000 -0.41167944 -1.72877241 -0.76372540 + 3 H 1.0000 -0.41167944 -1.72877241 0.76372540 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2309.5 + Time prior to 1st pass: 2309.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148069 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744905 -8.56D+01 7.24D-07 1.12D-08 2310.0 + d= 0,ls=0.0,diis 2 -76.4264744917 -1.23D-09 1.22D-07 1.58D-10 2310.5 + d= 0,ls=0.0,diis 3 -76.4264744917 -2.54D-11 3.46D-08 5.21D-12 2311.1 + + + Total DFT energy = -76.426474491714 + One electron energy = -123.034251652080 + Coulomb energy = 46.734578426947 + Exchange-Corr. energy = -9.292510272083 + Nuclear repulsion energy = 9.165709005502 + + Numeric. integr. density = 10.000000012055 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01790761 y = 2.81963912 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722295779309 -0.873195965356 0.000000000000 + -0.873195965356 2.640231291945 0.000000000000 + 0.000000000000 0.000000000000 6.362527071254 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2311.1 + Time prior to 1st pass: 2311.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148069 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903017 -8.56D+01 9.43D-07 1.41D-08 2314.7 + d= 0,ls=0.0,diis 2 -76.4265903031 -1.42D-09 2.63D-07 6.33D-10 2318.2 + d= 0,ls=0.0,diis 3 -76.4265903031 -4.01D-12 9.91D-08 7.86D-10 2321.7 + + + Total DFT energy = -76.426590303136 + One electron energy = -123.036010178836 + Coulomb energy = 46.736573883481 + Exchange-Corr. energy = -9.292863013283 + Nuclear repulsion energy = 9.165709005502 + + Numeric. integr. density = 10.000000013484 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01790761 y = 2.81963912 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722295779309 -0.873195965356 0.000000000000 + -0.873195965356 2.640231291945 0.000000000000 + 0.000000000000 0.000000000000 6.362527071254 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2321.7 + Time prior to 1st pass: 2321.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299909 -8.56D+01 2.29D-06 5.94D-08 2322.3 + d= 0,ls=0.0,diis 2 -76.4265299971 -6.13D-09 2.79D-07 9.97D-10 2322.8 + d= 0,ls=0.0,diis 3 -76.4265299972 -1.38D-10 1.35D-07 3.29D-11 2323.3 + + + Total DFT energy = -76.426529997192 + One electron energy = -123.077737392946 + Coulomb energy = 46.756266601672 + Exchange-Corr. energy = -9.295087096898 + Nuclear repulsion energy = 9.190027890980 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00928582 y = -2.70203763 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.922627903888 -1.009297056760 0.000000000000 + -1.009297056760 5.605072596843 0.000000000000 + 0.000000000000 0.000000000000 2.130833863556 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2323.3 + Time prior to 1st pass: 2323.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410298 -8.56D+01 1.56D-06 6.06D-08 2326.9 + d= 0,ls=0.0,diis 2 -76.4266410363 -6.49D-09 6.68D-07 2.73D-09 2330.4 + d= 0,ls=0.0,diis 3 -76.4266410363 -5.07D-11 2.19D-07 2.98D-09 2333.9 + + + Total DFT energy = -76.426641036343 + One electron energy = -123.079393852954 + Coulomb energy = 46.758156450097 + Exchange-Corr. energy = -9.295431524466 + Nuclear repulsion energy = 9.190027890980 + + Numeric. integr. density = 10.000000013884 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00928582 y = -2.70203763 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.922627903888 -1.009297056760 0.000000000000 + -1.009297056760 5.605072596843 0.000000000000 + 0.000000000000 0.000000000000 2.130833863556 + + BSSE error = 0.000115811422 + Supermolecular energy = -152.860112671335 + Corrected energy = -152.859996859913 + + Line search: + step= 1.00 grad=-4.6D-09 hess= 9.2D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06563227 1.52476502 0.00000000 + 2 H 1.0000 0.81455996 1.89718651 0.00000000 + 3 H 1.0000 0.05772328 0.56839719 0.00000000 + 4 O 8.0000 0.05741219 -1.39218804 0.00000000 + 5 H 1.0000 -0.41167944 -1.72877241 -0.76372540 + 6 H 1.0000 -0.41167944 -1.72877241 0.76372540 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897688326 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0318160315 0.1297387443 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2334.0 + Time prior to 1st pass: 2334.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126717 -1.89D+02 8.64D-08 3.21D-11 2336.2 + d= 0,ls=0.0,diis 2 -152.8601126717 -2.82D-11 2.06D-08 4.25D-11 2338.3 + + + Total DFT energy = -152.860112671681 + One electron energy = -282.595981958926 + Coulomb energy = 111.745801784574 + Exchange-Corr. energy = -18.599701329899 + Nuclear repulsion energy = 36.589768832570 + + Numeric. integr. density = 19.999999998624 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00431089 y = 0.05880075 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206133051830 -0.530320461129 0.000000000000 + -0.530320461129 8.251963134786 0.000000000000 + 0.000000000000 0.000000000000 283.061229549441 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124027 2.881388 0.000000 0.000027 -0.000019 0.000000 + 2 H 1.539295 3.585163 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109081 1.074115 0.000000 -0.000013 0.000110 0.000000 + 4 O 0.108493 -2.630854 0.000000 -0.000011 -0.000078 0.000000 + 5 H -0.777961 -3.266906 -1.443232 0.000001 -0.000015 0.000004 + 6 H -0.777961 -3.266906 1.443232 0.000001 -0.000015 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06563227 1.52476502 0.00000000 + 2 H 1.0000 0.81455996 1.89718651 0.00000000 + 3 H 1.0000 0.05772328 0.56839719 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05741219 -1.39218804 0.00000000 + 2 H 1.0000 -0.41167944 -1.72877241 -0.76372540 + 3 H 1.0000 -0.41167944 -1.72877241 0.76372540 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2347.5 + Time prior to 1st pass: 2347.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744917 -8.56D+01 8.55D-09 9.20D-13 2348.1 + d= 0,ls=0.0,diis 2 -76.4264744917 -3.69D-13 4.42D-09 8.29D-13 2348.6 + + + Total DFT energy = -76.426474491715 + One electron energy = -123.034252020157 + Coulomb energy = 46.734578844866 + Exchange-Corr. energy = -9.292510321926 + Nuclear repulsion energy = 9.165709005502 + + Numeric. integr. density = 10.000000012057 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01790761 y = 2.81963912 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722295779309 -0.873195965356 0.000000000000 + -0.873195965356 2.640231291945 0.000000000000 + 0.000000000000 0.000000000000 6.362527071254 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124027 2.881388 0.000000 0.000448 0.008031 -0.000000 + 2 H 1.539295 3.585163 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109081 1.074115 0.000000 0.000588 -0.008084 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2350.2 + Time prior to 1st pass: 2350.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903032 -8.56D+01 2.46D-08 2.40D-12 2353.8 + d= 0,ls=0.0,diis 2 -76.4265903032 -1.56D-13 5.98D-09 2.65D-12 2357.3 + + + Total DFT energy = -76.426590303198 + One electron energy = -123.036064816278 + Coulomb energy = 46.736636111853 + Exchange-Corr. energy = -9.292870604275 + Nuclear repulsion energy = 9.165709005502 + + Numeric. integr. density = 10.000000013484 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01790761 y = 2.81963912 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722295779309 -0.873195965356 0.000000000000 + -0.873195965356 2.640231291945 0.000000000000 + 0.000000000000 0.000000000000 6.362527071254 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124027 2.881388 0.000000 0.000471 0.008014 0.000000 + 2 H 1.539295 3.585163 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.109081 1.074115 0.000000 0.000583 -0.008013 -0.000000 + 4 bqO 0.108493 -2.630854 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777961 -3.266906 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777961 -3.266906 1.443232 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2372.0 + Time prior to 1st pass: 2372.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299972 -8.56D+01 4.52D-08 3.85D-12 2372.5 + d= 0,ls=0.0,diis 2 -76.4265299972 -7.11D-14 1.41D-08 9.46D-13 2373.1 + + + Total DFT energy = -76.426529997196 + One electron energy = -123.077737838842 + Coulomb energy = 46.756267109158 + Exchange-Corr. energy = -9.295087158492 + Nuclear repulsion energy = 9.190027890980 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00928582 y = -2.70203763 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.922627903888 -1.009297056760 0.000000000000 + -1.009297056760 5.605072596843 0.000000000000 + 0.000000000000 0.000000000000 2.130833863556 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108493 -2.630854 0.000000 0.000170 0.000122 0.000000 + 2 H -0.777961 -3.266906 -1.443232 -0.000085 -0.000061 -0.001223 + 3 H -0.777961 -3.266906 1.443232 -0.000085 -0.000061 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2374.7 + Time prior to 1st pass: 2374.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410366 -8.56D+01 9.00D-08 2.64D-11 2378.3 + d= 0,ls=0.0,diis 2 -76.4266410366 -9.66D-13 2.12D-08 3.36D-11 2381.8 + + + Total DFT energy = -76.426641036586 + One electron energy = -123.079292541543 + Coulomb energy = 46.758041065053 + Exchange-Corr. energy = -9.295417451076 + Nuclear repulsion energy = 9.190027890980 + + Numeric. integr. density = 10.000000013884 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00928582 y = -2.70203763 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.922627903888 -1.009297056760 0.000000000000 + -1.009297056760 5.605072596843 0.000000000000 + 0.000000000000 0.000000000000 2.130833863556 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124027 2.881388 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539295 3.585163 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.109081 1.074115 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108493 -2.630854 0.000000 0.000158 0.000119 0.000000 + 5 H -0.777961 -3.266906 -1.443232 -0.000082 -0.000080 -0.001216 + 6 H -0.777961 -3.266906 1.443232 -0.000082 -0.000080 0.001216 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.60 | + ---------------------------------------- + | WALL | 0.01 | 8.60 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124027 2.881388 0.000000 0.000006 -0.000013 -0.000000 + 2 H 1.539295 3.585163 0.000000 -0.000001 0.000000 0.000000 + 3 H 0.109081 1.074115 0.000000 -0.000007 0.000018 0.000000 + 4 O 0.108493 -2.630854 0.000000 0.000005 -0.000022 -0.000000 + 5 H -0.777961 -3.266906 -1.443232 -0.000002 0.000008 -0.000004 + 6 H -0.777961 -3.266906 1.443232 -0.000002 0.000008 0.000004 + + + + BSSE error = 0.000115811483 + Supermolecular energy = -152.860112671681 + Corrected energy = -152.859996860199 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 2396.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96059 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.64128 -0.00000 + 7 Bend 2 1 3 105.58427 0.00000 + 8 Bend 3 4 5 110.58760 -0.00001 + 9 Bend 3 4 6 110.58760 -0.00001 + 10 Bend 5 4 6 105.82371 0.00000 + 11 Torsion 1 3 4 5 58.44404 -0.00000 + 12 Torsion 1 3 4 6 -58.44404 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2396.5 + Time prior to 1st pass: 2396.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148049 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126611 -1.89D+02 1.63D-06 6.70D-08 2398.7 + d= 0,ls=0.0,diis 2 -152.8601126681 -7.05D-09 6.86D-07 3.30D-09 2400.9 + d= 0,ls=0.0,diis 3 -152.8601126682 -2.95D-11 2.35D-07 3.79D-09 2403.0 + + + Total DFT energy = -152.860112668165 + One electron energy = -282.596072687531 + Coulomb energy = 111.745898114761 + Exchange-Corr. energy = -18.599710152114 + Nuclear repulsion energy = 36.589772056718 + + Numeric. integr. density = 19.999999998601 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00434506 y = 0.05888219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206250552104 -0.535854724649 0.000000000000 + -0.535854724649 8.251527831341 0.000000000000 + 0.000000000000 0.000000000000 283.060911967424 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06561990 1.52481161 0.00000000 + 2 H 1.0000 0.81459995 1.89716778 0.00000000 + 3 H 1.0000 0.05766704 0.56843422 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05735635 -1.39213104 0.00000000 + 2 H 1.0000 -0.41164959 -1.72883335 -0.76372539 + 3 H 1.0000 -0.41164959 -1.72883335 0.76372539 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2403.0 + Time prior to 1st pass: 2403.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148029 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744817 -8.56D+01 6.96D-07 1.03D-08 2403.6 + d= 0,ls=0.0,diis 2 -76.4264744828 -1.14D-09 1.17D-07 1.47D-10 2404.1 + d= 0,ls=0.0,diis 3 -76.4264744828 -2.36D-11 3.31D-08 4.47D-12 2404.6 + + + Total DFT energy = -76.426474482824 + One electron energy = -123.034244195049 + Coulomb energy = 46.734573373606 + Exchange-Corr. energy = -9.292509682559 + Nuclear repulsion energy = 9.165706021178 + + Numeric. integr. density = 10.000000012057 + + Total iterative time = 1.5s + + + + center of mass + -------------- + x = -0.01788856 y = 2.81971925 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722168906755 -0.873268279910 0.000000000000 + -0.873268279910 2.640361953383 0.000000000000 + 0.000000000000 0.000000000000 6.362530860138 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2404.6 + Time prior to 1st pass: 2404.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148029 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902940 -8.56D+01 9.00D-07 1.30D-08 2408.2 + d= 0,ls=0.0,diis 2 -76.4265902953 -1.31D-09 2.54D-07 5.91D-10 2411.7 + d= 0,ls=0.0,diis 3 -76.4265902953 -2.63D-12 9.57D-08 7.34D-10 2415.3 + + + Total DFT energy = -76.426590295346 + One electron energy = -123.036006547154 + Coulomb energy = 46.736573185732 + Exchange-Corr. energy = -9.292862955102 + Nuclear repulsion energy = 9.165706021178 + + Numeric. integr. density = 10.000000013484 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01788856 y = 2.81971925 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722168906755 -0.873268279910 0.000000000000 + -0.873268279910 2.640361953383 0.000000000000 + 0.000000000000 0.000000000000 6.362530860138 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2415.3 + Time prior to 1st pass: 2415.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299919 -8.56D+01 2.17D-06 5.35D-08 2415.8 + d= 0,ls=0.0,diis 2 -76.4265299974 -5.52D-09 2.65D-07 8.98D-10 2416.4 + d= 0,ls=0.0,diis 3 -76.4265299976 -1.24D-10 1.28D-07 3.27D-11 2416.9 + + + Total DFT energy = -76.426529997567 + One electron energy = -123.077740589682 + Coulomb energy = 46.756264796872 + Exchange-Corr. energy = -9.295086859845 + Nuclear repulsion energy = 9.190032655089 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00919843 y = -2.70195486 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923135415688 -1.009466302458 0.000000000000 + -1.009466302458 5.604558655131 0.000000000000 + 0.000000000000 0.000000000000 2.130827654798 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2416.9 + Time prior to 1st pass: 2416.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410222 -8.56D+01 1.49D-06 5.46D-08 2420.5 + d= 0,ls=0.0,diis 2 -76.4266410281 -5.86D-09 6.30D-07 2.42D-09 2424.0 + d= 0,ls=0.0,diis 3 -76.4266410281 -4.65D-11 2.06D-07 2.63D-09 2427.5 + + + Total DFT energy = -76.426641028141 + One electron energy = -123.079395435664 + Coulomb energy = 46.758152801304 + Exchange-Corr. energy = -9.295431048871 + Nuclear repulsion energy = 9.190032655089 + + Numeric. integr. density = 10.000000013882 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00919843 y = -2.70195486 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923135415688 -1.009466302458 0.000000000000 + -1.009466302458 5.604558655131 0.000000000000 + 0.000000000000 0.000000000000 2.130827654798 + + BSSE error = 0.000115812522 + Supermolecular energy = -152.860112668165 + Corrected energy = -152.859996855644 + + Line search: + step= 1.00 grad=-4.1D-09 hess= 8.6D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06561990 1.52481161 0.00000000 + 2 H 1.0000 0.81459995 1.89716778 0.00000000 + 3 H 1.0000 0.05766704 0.56843422 0.00000000 + 4 O 8.0000 0.05735635 -1.39213104 0.00000000 + 5 H 1.0000 -0.41164959 -1.72883335 -0.76372539 + 6 H 1.0000 -0.41164959 -1.72883335 0.76372539 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897720567 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0323909443 0.1311090114 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2427.6 + Time prior to 1st pass: 2427.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126685 -1.89D+02 8.24D-08 2.93D-11 2429.8 + d= 0,ls=0.0,diis 2 -152.8601126685 1.68D-11 1.97D-08 3.88D-11 2431.9 + + + Total DFT energy = -152.860112668473 + One electron energy = -282.596008873090 + Coulomb energy = 111.745826003332 + Exchange-Corr. energy = -18.599701855433 + Nuclear repulsion energy = 36.589772056718 + + Numeric. integr. density = 19.999999998601 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00434506 y = 0.05888219 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206250552104 -0.535854724649 0.000000000000 + -0.535854724649 8.251527831341 0.000000000000 + 0.000000000000 0.000000000000 283.060911967424 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124004 2.881476 0.000000 0.000027 -0.000019 0.000000 + 2 H 1.539371 3.585127 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.108975 1.074185 0.000000 -0.000013 0.000109 0.000000 + 4 O 0.108388 -2.630746 0.000000 -0.000011 -0.000077 0.000000 + 5 H -0.777905 -3.267021 -1.443232 0.000001 -0.000015 0.000005 + 6 H -0.777905 -3.267021 1.443232 0.000001 -0.000015 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06561990 1.52481161 0.00000000 + 2 H 1.0000 0.81459995 1.89716778 0.00000000 + 3 H 1.0000 0.05766704 0.56843422 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05735635 -1.39213104 0.00000000 + 2 H 1.0000 -0.41164959 -1.72883335 -0.76372539 + 3 H 1.0000 -0.41164959 -1.72883335 0.76372539 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2441.2 + Time prior to 1st pass: 2441.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744828 -8.56D+01 5.98D-09 4.75D-13 2441.8 + d= 0,ls=0.0,diis 2 -76.4264744828 1.99D-13 2.50D-09 1.20D-13 2442.3 + + + Total DFT energy = -76.426474482825 + One electron energy = -123.034244018838 + Coulomb energy = 46.734573172018 + Exchange-Corr. energy = -9.292509657183 + Nuclear repulsion energy = 9.165706021178 + + Numeric. integr. density = 10.000000012057 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01788856 y = 2.81971925 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722168906755 -0.873268279910 0.000000000000 + -0.873268279910 2.640361953383 0.000000000000 + 0.000000000000 0.000000000000 6.362530860138 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124004 2.881476 0.000000 0.000448 0.008032 0.000000 + 2 H 1.539371 3.585127 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108975 1.074185 0.000000 0.000588 -0.008085 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2443.9 + Time prior to 1st pass: 2443.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902954 -8.56D+01 2.37D-08 2.21D-12 2447.5 + d= 0,ls=0.0,diis 2 -76.4265902954 7.67D-13 5.73D-09 2.42D-12 2451.1 + + + Total DFT energy = -76.426590295405 + One electron energy = -123.036059378279 + Coulomb energy = 46.736633356791 + Exchange-Corr. energy = -9.292870295095 + Nuclear repulsion energy = 9.165706021178 + + Numeric. integr. density = 10.000000013485 + + Total iterative time = 7.2s + + + + center of mass + -------------- + x = -0.01788856 y = 2.81971925 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722168906755 -0.873268279910 0.000000000000 + -0.873268279910 2.640361953383 0.000000000000 + 0.000000000000 0.000000000000 6.362530860138 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124004 2.881476 0.000000 0.000472 0.008015 0.000000 + 2 H 1.539371 3.585127 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108975 1.074185 0.000000 0.000583 -0.008014 -0.000000 + 4 bqO 0.108388 -2.630746 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777905 -3.267021 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777905 -3.267021 1.443232 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2465.7 + Time prior to 1st pass: 2465.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299976 -8.56D+01 4.64D-08 6.62D-12 2466.3 + d= 0,ls=0.0,diis 2 -76.4265299976 -1.56D-13 1.43D-08 6.18D-12 2466.8 + + + Total DFT energy = -76.426529997573 + One electron energy = -123.077739458001 + Coulomb energy = 46.756263508473 + Exchange-Corr. energy = -9.295086703134 + Nuclear repulsion energy = 9.190032655089 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00919843 y = -2.70195486 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923135415688 -1.009466302458 0.000000000000 + -1.009466302458 5.604558655131 0.000000000000 + 0.000000000000 0.000000000000 2.130827654798 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108388 -2.630746 0.000000 0.000169 0.000121 0.000000 + 2 H -0.777905 -3.267021 -1.443232 -0.000084 -0.000061 -0.001223 + 3 H -0.777905 -3.267021 1.443232 -0.000084 -0.000061 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2468.4 + Time prior to 1st pass: 2468.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410284 -8.56D+01 8.59D-08 2.42D-11 2472.0 + d= 0,ls=0.0,diis 2 -76.4266410284 -8.53D-14 2.03D-08 3.09D-11 2475.6 + + + Total DFT energy = -76.426641028357 + One electron energy = -123.079300409441 + Coulomb energy = 46.758044574570 + Exchange-Corr. energy = -9.295417848574 + Nuclear repulsion energy = 9.190032655089 + + Numeric. integr. density = 10.000000013882 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00919843 y = -2.70195486 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923135415688 -1.009466302458 0.000000000000 + -1.009466302458 5.604558655131 0.000000000000 + 0.000000000000 0.000000000000 2.130827654798 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.124004 2.881476 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539371 3.585127 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108975 1.074185 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108388 -2.630746 0.000000 0.000157 0.000118 0.000000 + 5 H -0.777905 -3.267021 -1.443232 -0.000082 -0.000079 -0.001216 + 6 H -0.777905 -3.267021 1.443232 -0.000082 -0.000079 0.001216 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.58 | + ---------------------------------------- + | WALL | 0.01 | 8.58 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124004 2.881476 0.000000 0.000006 -0.000013 -0.000000 + 2 H 1.539371 3.585127 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108975 1.074185 0.000000 -0.000006 0.000017 0.000000 + 4 O 0.108388 -2.630746 0.000000 0.000004 -0.000021 0.000000 + 5 H -0.777905 -3.267021 -1.443232 -0.000001 0.000008 -0.000003 + 6 H -0.777905 -3.267021 1.443232 -0.000001 0.000008 0.000003 + + + + BSSE error = 0.000115812580 + Supermolecular energy = -152.860112668473 + Corrected energy = -152.859996855893 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 2490.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96057 0.00001 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.64541 -0.00000 + 7 Bend 2 1 3 105.58413 0.00000 + 8 Bend 3 4 5 110.59514 -0.00001 + 9 Bend 3 4 6 110.59514 -0.00001 + 10 Bend 5 4 6 105.82379 0.00000 + 11 Torsion 1 3 4 5 58.44870 -0.00000 + 12 Torsion 1 3 4 6 -58.44870 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2490.4 + Time prior to 1st pass: 2490.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3148018 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126587 -1.89D+02 1.54D-06 5.98D-08 2492.6 + d= 0,ls=0.0,diis 2 -152.8601126650 -6.31D-09 6.51D-07 2.96D-09 2494.8 + d= 0,ls=0.0,diis 3 -152.8601126651 -2.30D-11 2.23D-07 3.41D-09 2496.9 + + + Total DFT energy = -152.860112665052 + One electron energy = -282.596092908215 + Coulomb energy = 111.745917002536 + Exchange-Corr. energy = -18.599709896454 + Nuclear repulsion energy = 36.589773137080 + + Numeric. integr. density = 19.999999998601 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00437723 y = 0.05895918 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206289690125 -0.541055612413 0.000000000000 + -0.541055612413 8.251123107702 0.000000000000 + 0.000000000000 0.000000000000 283.060539608546 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06560830 1.52485547 0.00000000 + 2 H 1.0000 0.81463787 1.89714975 0.00000000 + 3 H 1.0000 0.05761355 0.56846890 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05730384 -1.39207697 0.00000000 + 2 H 1.0000 -0.41162135 -1.72889063 -0.76372569 + 3 H 1.0000 -0.41162135 -1.72889063 0.76372569 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2497.0 + Time prior to 1st pass: 2497.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147998 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744718 -8.56D+01 6.60D-07 9.31D-09 2497.5 + d= 0,ls=0.0,diis 2 -76.4264744728 -1.03D-09 1.11D-07 1.32D-10 2498.0 + d= 0,ls=0.0,diis 3 -76.4264744728 -2.08D-11 3.16D-08 4.33D-12 2498.5 + + + Total DFT energy = -76.426474472825 + One electron energy = -123.034238447613 + Coulomb energy = 46.734571512966 + Exchange-Corr. energy = -9.292509480870 + Nuclear repulsion energy = 9.165701942692 + + Numeric. integr. density = 10.000000012057 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = -0.01787074 y = 2.81979461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722049525752 -0.873337266337 0.000000000000 + -0.873337266337 2.640486665213 0.000000000000 + 0.000000000000 0.000000000000 6.362536190964 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2498.6 + Time prior to 1st pass: 2498.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147998 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902853 -8.56D+01 8.49D-07 1.17D-08 2502.2 + d= 0,ls=0.0,diis 2 -76.4265902865 -1.18D-09 2.39D-07 5.22D-10 2505.7 + d= 0,ls=0.0,diis 3 -76.4265902865 -1.99D-12 9.01D-08 6.48D-10 2509.2 + + + Total DFT energy = -76.426590286462 + One electron energy = -123.036002452452 + Coulomb energy = 46.736573207680 + Exchange-Corr. energy = -9.292862984382 + Nuclear repulsion energy = 9.165701942692 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01787074 y = 2.81979461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722049525752 -0.873337266337 0.000000000000 + -0.873337266337 2.640486665213 0.000000000000 + 0.000000000000 0.000000000000 6.362536190964 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2509.2 + Time prior to 1st pass: 2509.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299914 -8.56D+01 2.05D-06 4.77D-08 2509.8 + d= 0,ls=0.0,diis 2 -76.4265299963 -4.91D-09 2.50D-07 8.00D-10 2510.3 + d= 0,ls=0.0,diis 3 -76.4265299964 -1.11D-10 1.21D-07 2.64D-11 2510.8 + + + Total DFT energy = -76.426529996406 + One electron energy = -123.077748053804 + Coulomb energy = 46.756271958647 + Exchange-Corr. energy = -9.295087716672 + Nuclear repulsion energy = 9.190033815423 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00911628 y = -2.70187624 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923618211590 -1.009626285426 0.000000000000 + -1.009626285426 5.604077902139 0.000000000000 + 0.000000000000 0.000000000000 2.130822924448 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2510.9 + Time prior to 1st pass: 2510.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410137 -8.56D+01 1.40D-06 4.87D-08 2514.5 + d= 0,ls=0.0,diis 2 -76.4266410189 -5.22D-09 5.98D-07 2.18D-09 2518.0 + d= 0,ls=0.0,diis 3 -76.4266410189 -4.19D-11 1.95D-07 2.38D-09 2521.5 + + + Total DFT energy = -76.426641018923 + One electron energy = -123.079392241326 + Coulomb energy = 46.758147821766 + Exchange-Corr. energy = -9.295430414786 + Nuclear repulsion energy = 9.190033815423 + + Numeric. integr. density = 10.000000013887 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00911628 y = -2.70187624 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923618211590 -1.009626285426 0.000000000000 + -1.009626285426 5.604077902139 0.000000000000 + 0.000000000000 0.000000000000 2.130822924448 + + BSSE error = 0.000115813637 + Supermolecular energy = -152.860112665052 + Corrected energy = -152.859996851415 + + Line search: + step= 1.00 grad=-3.6D-09 hess= 8.1D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06560830 1.52485547 0.00000000 + 2 H 1.0000 0.81463787 1.89714975 0.00000000 + 3 H 1.0000 0.05761355 0.56846890 0.00000000 + 4 O 8.0000 0.05730384 -1.39207697 0.00000000 + 5 H 1.0000 -0.41162135 -1.72889063 -0.76372569 + 6 H 1.0000 -0.41162135 -1.72889063 0.76372569 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897731371 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0329321032 0.1324043555 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2521.6 + Time prior to 1st pass: 2521.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126653 -1.89D+02 7.77D-08 2.60D-11 2523.8 + d= 0,ls=0.0,diis 2 -152.8601126653 -5.40D-12 1.85D-08 3.45D-11 2525.9 + + + Total DFT energy = -152.860112665330 + One electron energy = -282.596031530834 + Coulomb energy = 111.745847637001 + Exchange-Corr. energy = -18.599701908577 + Nuclear repulsion energy = 36.589773137080 + + Numeric. integr. density = 19.999999998601 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00437723 y = 0.05895918 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206289690125 -0.541055612413 0.000000000000 + -0.541055612413 8.251123107702 0.000000000000 + 0.000000000000 0.000000000000 283.060539608546 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123982 2.881559 0.000000 0.000027 -0.000018 0.000000 + 2 H 1.539442 3.585093 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108874 1.074250 0.000000 -0.000012 0.000109 0.000000 + 4 O 0.108289 -2.630644 0.000000 -0.000012 -0.000075 0.000000 + 5 H -0.777852 -3.267130 -1.443232 0.000001 -0.000015 0.000005 + 6 H -0.777852 -3.267130 1.443232 0.000001 -0.000015 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.01 | + ---------------------------------------- + | WALL | 0.01 | 6.01 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06560830 1.52485547 0.00000000 + 2 H 1.0000 0.81463787 1.89714975 0.00000000 + 3 H 1.0000 0.05761355 0.56846890 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05730384 -1.39207697 0.00000000 + 2 H 1.0000 -0.41162135 -1.72889063 -0.76372569 + 3 H 1.0000 -0.41162135 -1.72889063 0.76372569 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2535.2 + Time prior to 1st pass: 2535.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744728 -8.56D+01 7.79D-09 7.64D-13 2535.7 + d= 0,ls=0.0,diis 2 -76.4264744728 3.13D-13 4.03D-09 6.87D-13 2536.2 + + + Total DFT energy = -76.426474472825 + One electron energy = -123.034238782502 + Coulomb energy = 46.734571893209 + Exchange-Corr. energy = -9.292509526224 + Nuclear repulsion energy = 9.165701942692 + + Numeric. integr. density = 10.000000012055 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01787074 y = 2.81979461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722049525752 -0.873337266337 0.000000000000 + -0.873337266337 2.640486665213 0.000000000000 + 0.000000000000 0.000000000000 6.362536190964 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123982 2.881559 0.000000 0.000448 0.008033 0.000000 + 2 H 1.539442 3.585093 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108874 1.074250 0.000000 0.000587 -0.008086 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2537.9 + Time prior to 1st pass: 2537.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902865 -8.56D+01 2.25D-08 2.01D-12 2541.5 + d= 0,ls=0.0,diis 2 -76.4265902865 -1.28D-13 5.48D-09 2.23D-12 2545.0 + + + Total DFT energy = -76.426590286514 + One electron energy = -123.036052016889 + Coulomb energy = 46.736629658073 + Exchange-Corr. energy = -9.292869870391 + Nuclear repulsion energy = 9.165701942692 + + Numeric. integr. density = 10.000000013483 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01787074 y = 2.81979461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722049525752 -0.873337266337 0.000000000000 + -0.873337266337 2.640486665213 0.000000000000 + 0.000000000000 0.000000000000 6.362536190964 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123982 2.881559 0.000000 0.000472 0.008015 0.000000 + 2 H 1.539442 3.585093 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108874 1.074250 0.000000 0.000582 -0.008015 -0.000000 + 4 bqO 0.108289 -2.630644 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777852 -3.267130 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777852 -3.267130 1.443232 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.41 | + ---------------------------------------- + | WALL | 0.01 | 8.41 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2559.7 + Time prior to 1st pass: 2559.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299964 -8.56D+01 4.05D-08 3.09D-12 2560.3 + d= 0,ls=0.0,diis 2 -76.4265299964 -6.25D-13 1.27D-08 7.62D-13 2560.8 + + + Total DFT energy = -76.426529996408 + One electron energy = -123.077748453882 + Coulomb energy = 46.756272413993 + Exchange-Corr. energy = -9.295087771942 + Nuclear repulsion energy = 9.190033815423 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00911628 y = -2.70187624 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923618211590 -1.009626285426 0.000000000000 + -1.009626285426 5.604077902139 0.000000000000 + 0.000000000000 0.000000000000 2.130822924448 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108289 -2.630644 0.000000 0.000169 0.000121 0.000000 + 2 H -0.777852 -3.267130 -1.443232 -0.000084 -0.000061 -0.001223 + 3 H -0.777852 -3.267130 1.443232 -0.000084 -0.000061 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2562.4 + Time prior to 1st pass: 2562.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410191 -8.56D+01 8.08D-08 2.13D-11 2566.1 + d= 0,ls=0.0,diis 2 -76.4266410191 -1.69D-12 1.90D-08 2.71D-11 2569.6 + + + Total DFT energy = -76.426641019118 + One electron energy = -123.079301719055 + Coulomb energy = 46.758044724610 + Exchange-Corr. energy = -9.295417840096 + Nuclear repulsion energy = 9.190033815423 + + Numeric. integr. density = 10.000000013887 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00911628 y = -2.70187624 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.923618211590 -1.009626285426 0.000000000000 + -1.009626285426 5.604077902139 0.000000000000 + 0.000000000000 0.000000000000 2.130822924448 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123982 2.881559 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539442 3.585093 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108874 1.074250 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108289 -2.630644 0.000000 0.000157 0.000118 0.000000 + 5 H -0.777852 -3.267130 -1.443232 -0.000082 -0.000079 -0.001216 + 6 H -0.777852 -3.267130 1.443232 -0.000082 -0.000079 0.001216 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.57 | + ---------------------------------------- + | WALL | 0.01 | 8.57 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123982 2.881559 0.000000 0.000005 -0.000012 -0.000000 + 2 H 1.539442 3.585093 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108874 1.074250 0.000000 -0.000006 0.000016 0.000000 + 4 O 0.108289 -2.630644 0.000000 0.000004 -0.000019 -0.000000 + 5 H -0.777852 -3.267130 -1.443232 -0.000001 0.000007 -0.000003 + 6 H -0.777852 -3.267130 1.443232 -0.000001 0.000007 0.000003 + + + + BSSE error = 0.000115813689 + Supermolecular energy = -152.860112665330 + Corrected energy = -152.859996851641 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -152.85999685 4.3D-09 0.00001 0.00000 0.00007 0.00011 2584.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96055 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.64935 -0.00000 + 7 Bend 2 1 3 105.58401 0.00000 + 8 Bend 3 4 5 110.60225 -0.00001 + 9 Bend 3 4 6 110.60225 -0.00001 + 10 Bend 5 4 6 105.82388 0.00000 + 11 Torsion 1 3 4 5 58.45310 -0.00000 + 12 Torsion 1 3 4 6 -58.45310 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2584.3 + Time prior to 1st pass: 2584.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147978 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126561 -1.89D+02 1.46D-06 5.41D-08 2586.6 + d= 0,ls=0.0,diis 2 -152.8601126618 -5.67D-09 6.15D-07 2.66D-09 2588.7 + d= 0,ls=0.0,diis 3 -152.8601126618 -2.24D-11 2.10D-07 3.05D-09 2590.9 + + + Total DFT energy = -152.860112661816 + One electron energy = -282.596111347733 + Coulomb energy = 111.745932767138 + Exchange-Corr. energy = -18.599709727916 + Nuclear repulsion energy = 36.589775646694 + + Numeric. integr. density = 19.999999998586 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00440769 y = 0.05903242 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206407794422 -0.545991976159 0.000000000000 + -0.545991976159 8.250735791103 0.000000000000 + 0.000000000000 0.000000000000 283.060270831185 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06559722 1.52489745 0.00000000 + 2 H 1.0000 0.81467412 1.89713220 0.00000000 + 3 H 1.0000 0.05756214 0.56850218 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05725403 -1.39202581 0.00000000 + 2 H 1.0000 -0.41159440 -1.72894507 -0.76372567 + 3 H 1.0000 -0.41159440 -1.72894507 0.76372567 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2590.9 + Time prior to 1st pass: 2590.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147958 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744638 -8.56D+01 6.34D-07 8.59D-09 2591.4 + d= 0,ls=0.0,diis 2 -76.4264744647 -9.47D-10 1.07D-07 1.22D-10 2591.9 + + + Total DFT energy = -76.426474464725 + One electron energy = -123.034232168264 + Coulomb energy = 46.734567495483 + Exchange-Corr. energy = -9.292509007455 + Nuclear repulsion energy = 9.165699215510 + + Numeric. integr. density = 10.000000012057 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01785375 y = 2.81986673 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721933835590 -0.873402997335 0.000000000000 + -0.873402997335 2.640605809961 0.000000000000 + 0.000000000000 0.000000000000 6.362539645551 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2592.0 + Time prior to 1st pass: 2592.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147958 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902783 -8.56D+01 8.11D-07 1.08D-08 2595.6 + d= 0,ls=0.0,diis 2 -76.4265902794 -1.08D-09 2.30D-07 4.86D-10 2599.1 + d= 0,ls=0.0,diis 3 -76.4265902794 -2.13D-12 8.69D-08 6.03D-10 2602.6 + + + Total DFT energy = -76.426590279387 + One electron energy = -123.035999172691 + Coulomb energy = 46.736572614808 + Exchange-Corr. energy = -9.292862937013 + Nuclear repulsion energy = 9.165699215510 + + Numeric. integr. density = 10.000000013485 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = -0.01785375 y = 2.81986673 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721933835590 -0.873402997335 0.000000000000 + -0.873402997335 2.640605809961 0.000000000000 + 0.000000000000 0.000000000000 6.362539645551 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2602.7 + Time prior to 1st pass: 2602.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299922 -8.56D+01 1.95D-06 4.29D-08 2603.2 + d= 0,ls=0.0,diis 2 -76.4265299967 -4.42D-09 2.37D-07 7.20D-10 2603.7 + d= 0,ls=0.0,diis 3 -76.4265299968 -9.95D-11 1.14D-07 2.62D-11 2604.2 + + + Total DFT energy = -76.426529996763 + One electron energy = -123.077750866318 + Coulomb energy = 46.756270312316 + Exchange-Corr. energy = -9.295087501184 + Nuclear repulsion energy = 9.190038058423 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00903837 y = -2.70180190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924072774644 -1.009777479507 0.000000000000 + -1.009777479507 5.603617486701 0.000000000000 + 0.000000000000 0.000000000000 2.130817507006 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2604.3 + Time prior to 1st pass: 2604.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410069 -8.56D+01 1.33D-06 4.38D-08 2607.9 + d= 0,ls=0.0,diis 2 -76.4266410116 -4.71D-09 5.63D-07 1.94D-09 2611.4 + d= 0,ls=0.0,diis 3 -76.4266410116 -3.74D-11 1.84D-07 2.10D-09 2614.9 + + + Total DFT energy = -76.426641011600 + One electron energy = -123.079393619207 + Coulomb energy = 46.758144536377 + Exchange-Corr. energy = -9.295429987194 + Nuclear repulsion energy = 9.190038058423 + + Numeric. integr. density = 10.000000013895 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00903837 y = -2.70180190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924072774644 -1.009777479507 0.000000000000 + -1.009777479507 5.603617486701 0.000000000000 + 0.000000000000 0.000000000000 2.130817507006 + + BSSE error = 0.000115814662 + Supermolecular energy = -152.860112661816 + Corrected energy = -152.859996847155 + + Line search: + step= 1.00 grad=-3.3D-09 hess= 7.8D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06559722 1.52489745 0.00000000 + 2 H 1.0000 0.81467412 1.89713220 0.00000000 + 3 H 1.0000 0.05756214 0.56850218 0.00000000 + 4 O 8.0000 0.05725403 -1.39202581 0.00000000 + 5 H 1.0000 -0.41159440 -1.72894507 -0.76372567 + 6 H 1.0000 -0.41159440 -1.72894507 0.76372567 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897756467 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0334445506 0.1336364515 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2614.9 + Time prior to 1st pass: 2614.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126620 -1.89D+02 7.41D-08 2.37D-11 2617.1 + d= 0,ls=0.0,diis 2 -152.8601126621 -2.71D-11 1.77D-08 3.14D-11 2619.3 + + + Total DFT energy = -152.860112662070 + One electron energy = -282.596054716474 + Coulomb energy = 111.745868779400 + Exchange-Corr. energy = -18.599702371690 + Nuclear repulsion energy = 36.589775646694 + + Numeric. integr. density = 19.999999998586 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00440769 y = 0.05903242 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206407794422 -0.545991976159 0.000000000000 + -0.545991976159 8.250735791103 0.000000000000 + 0.000000000000 0.000000000000 283.060270831185 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123961 2.881638 0.000000 0.000027 -0.000017 0.000000 + 2 H 1.539511 3.585060 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108777 1.074313 0.000000 -0.000012 0.000108 0.000000 + 4 O 0.108194 -2.630547 0.000000 -0.000012 -0.000075 0.000000 + 5 H -0.777801 -3.267232 -1.443232 0.000001 -0.000016 0.000005 + 6 H -0.777801 -3.267232 1.443232 0.000001 -0.000016 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06559722 1.52489745 0.00000000 + 2 H 1.0000 0.81467412 1.89713220 0.00000000 + 3 H 1.0000 0.05756214 0.56850218 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05725403 -1.39202581 0.00000000 + 2 H 1.0000 -0.41159440 -1.72894507 -0.76372567 + 3 H 1.0000 -0.41159440 -1.72894507 0.76372567 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2628.6 + Time prior to 1st pass: 2628.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744647 -8.56D+01 3.38D-08 3.71D-12 2629.1 + d= 0,ls=0.0,diis 2 -76.4264744647 -7.96D-13 3.94D-09 8.46D-13 2629.6 + + + Total DFT energy = -76.426474464745 + One electron energy = -123.034232511120 + Coulomb energy = 46.734567893458 + Exchange-Corr. energy = -9.292509062593 + Nuclear repulsion energy = 9.165699215510 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01785375 y = 2.81986673 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721933835590 -0.873402997335 0.000000000000 + -0.873402997335 2.640605809961 0.000000000000 + 0.000000000000 0.000000000000 6.362539645551 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123961 2.881638 0.000000 0.000449 0.008034 -0.000000 + 2 H 1.539511 3.585060 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108777 1.074313 0.000000 0.000587 -0.008086 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2631.2 + Time prior to 1st pass: 2631.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902794 -8.56D+01 2.16D-08 1.85D-12 2634.8 + d= 0,ls=0.0,diis 2 -76.4265902794 -3.27D-13 5.24D-09 2.03D-12 2638.3 + + + Total DFT energy = -76.426590279436 + One electron energy = -123.036047048196 + Coulomb energy = 46.736627141605 + Exchange-Corr. energy = -9.292869588354 + Nuclear repulsion energy = 9.165699215510 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01785375 y = 2.81986673 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721933835590 -0.873402997335 0.000000000000 + -0.873402997335 2.640605809961 0.000000000000 + 0.000000000000 0.000000000000 6.362539645551 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123961 2.881638 0.000000 0.000472 0.008016 0.000000 + 2 H 1.539511 3.585060 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108777 1.074313 0.000000 0.000582 -0.008015 -0.000000 + 4 bqO 0.108194 -2.630547 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777801 -3.267232 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777801 -3.267232 1.443232 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2653.0 + Time prior to 1st pass: 2653.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299968 -8.56D+01 4.15D-08 5.31D-12 2653.5 + d= 0,ls=0.0,diis 2 -76.4265299968 -2.13D-13 1.28D-08 4.95D-12 2654.1 + + + Total DFT energy = -76.426529996771 + One electron energy = -123.077749852720 + Coulomb energy = 46.756269158358 + Exchange-Corr. energy = -9.295087360832 + Nuclear repulsion energy = 9.190038058423 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00903837 y = -2.70180190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924072774644 -1.009777479507 0.000000000000 + -1.009777479507 5.603617486701 0.000000000000 + 0.000000000000 0.000000000000 2.130817507006 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108194 -2.630547 0.000000 0.000168 0.000121 0.000000 + 2 H -0.777801 -3.267232 -1.443232 -0.000084 -0.000060 -0.001223 + 3 H -0.777801 -3.267232 1.443232 -0.000084 -0.000060 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2655.7 + Time prior to 1st pass: 2655.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410118 -8.56D+01 7.70D-08 1.95D-11 2659.3 + d= 0,ls=0.0,diis 2 -76.4266410118 -6.11D-13 1.82D-08 2.49D-11 2662.8 + + + Total DFT energy = -76.426641011773 + One electron energy = -123.079308713535 + Coulomb energy = 46.758047836066 + Exchange-Corr. energy = -9.295418192727 + Nuclear repulsion energy = 9.190038058423 + + Numeric. integr. density = 10.000000013896 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00903837 y = -2.70180190 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924072774644 -1.009777479507 0.000000000000 + -1.009777479507 5.603617486701 0.000000000000 + 0.000000000000 0.000000000000 2.130817507006 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123961 2.881638 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539511 3.585060 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108777 1.074313 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108194 -2.630547 0.000000 0.000156 0.000118 0.000000 + 5 H -0.777801 -3.267232 -1.443232 -0.000081 -0.000079 -0.001216 + 6 H -0.777801 -3.267232 1.443232 -0.000081 -0.000079 0.001216 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123961 2.881638 0.000000 0.000005 -0.000011 -0.000000 + 2 H 1.539511 3.585060 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108777 1.074313 0.000000 -0.000005 0.000016 0.000000 + 4 O 0.108194 -2.630547 0.000000 0.000004 -0.000018 0.000000 + 5 H -0.777801 -3.267232 -1.443232 -0.000001 0.000007 -0.000003 + 6 H -0.777801 -3.267232 1.443232 -0.000001 0.000007 0.000003 + + + + BSSE error = 0.000115814691 + Supermolecular energy = -152.860112662070 + Corrected energy = -152.859996847379 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -152.85999685 4.3D-09 0.00001 0.00000 0.00006 0.00010 2677.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96053 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.65314 -0.00000 + 7 Bend 2 1 3 105.58388 0.00000 + 8 Bend 3 4 5 110.60899 -0.00001 + 9 Bend 3 4 6 110.60899 -0.00001 + 10 Bend 5 4 6 105.82395 0.00000 + 11 Torsion 1 3 4 5 58.45727 -0.00000 + 12 Torsion 1 3 4 6 -58.45727 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2677.5 + Time prior to 1st pass: 2677.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147948 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126536 -1.89D+02 1.38D-06 4.81D-08 2679.7 + d= 0,ls=0.0,diis 2 -152.8601126587 -5.09D-09 5.82D-07 2.38D-09 2681.9 + d= 0,ls=0.0,diis 3 -152.8601126587 -2.06D-11 1.99D-07 2.73D-09 2684.0 + + + Total DFT energy = -152.860112658719 + One electron energy = -282.596130863469 + Coulomb energy = 111.745950347360 + Exchange-Corr. energy = -18.599709512608 + Nuclear repulsion energy = 36.589777369997 + + Numeric. integr. density = 19.999999998583 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00443634 y = 0.05910152 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206422943463 -0.550625354415 0.000000000000 + -0.550625354415 8.250375718124 0.000000000000 + 0.000000000000 0.000000000000 283.059920339150 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06558685 1.52493681 0.00000000 + 2 H 1.0000 0.81470836 1.89711538 0.00000000 + 3 H 1.0000 0.05751347 0.56853321 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05720722 -1.39197728 0.00000000 + 2 H 1.0000 -0.41156897 -1.72899612 -0.76372593 + 3 H 1.0000 -0.41156897 -1.72899612 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2684.1 + Time prior to 1st pass: 2684.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147927 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744548 -8.56D+01 6.00D-07 7.67D-09 2684.6 + d= 0,ls=0.0,diis 2 -76.4264744557 -8.46D-10 1.01D-07 1.09D-10 2685.1 + + + Total DFT energy = -76.426474455657 + One electron energy = -123.034225210580 + Coulomb energy = 46.734563764169 + Exchange-Corr. energy = -9.292508576147 + Nuclear repulsion energy = 9.165695566901 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01783788 y = 2.81993428 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721825435284 -0.873465425064 0.000000000000 + -0.873465425064 2.640718968927 0.000000000000 + 0.000000000000 0.000000000000 6.362544404212 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2685.2 + Time prior to 1st pass: 2685.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147927 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902704 -8.56D+01 7.62D-07 9.59D-09 2688.8 + d= 0,ls=0.0,diis 2 -76.4265902713 -9.68D-10 2.16D-07 4.27D-10 2692.3 + + + Total DFT energy = -76.426590271348 + One electron energy = -123.036078675885 + Coulomb energy = 46.736667225494 + Exchange-Corr. energy = -9.292874387858 + Nuclear repulsion energy = 9.165695566901 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01783788 y = 2.81993428 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721825435284 -0.873465425064 0.000000000000 + -0.873465425064 2.640718968927 0.000000000000 + 0.000000000000 0.000000000000 6.362544404212 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2692.3 + Time prior to 1st pass: 2692.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299918 -8.56D+01 1.83D-06 3.81D-08 2692.9 + d= 0,ls=0.0,diis 2 -76.4265299957 -3.93D-09 2.24D-07 6.40D-10 2693.4 + d= 0,ls=0.0,diis 3 -76.4265299958 -8.85D-11 1.08D-07 2.11D-11 2693.9 + + + Total DFT energy = -76.426529995795 + One electron energy = -123.077757492113 + Coulomb energy = 46.756276690066 + Exchange-Corr. energy = -9.295088265013 + Nuclear repulsion energy = 9.190039071265 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00896521 y = -2.70173125 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924504554021 -1.009920301520 0.000000000000 + -1.009920301520 5.603187308607 0.000000000000 + 0.000000000000 0.000000000000 2.130813540191 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2693.9 + Time prior to 1st pass: 2693.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409992 -8.56D+01 1.26D-06 3.89D-08 2697.5 + d= 0,ls=0.0,diis 2 -76.4266410034 -4.18D-09 5.34D-07 1.74D-09 2701.0 + d= 0,ls=0.0,diis 3 -76.4266410034 -3.22D-11 1.75D-07 1.90D-09 2704.5 + + + Total DFT energy = -76.426641003434 + One electron energy = -123.079390579154 + Coulomb energy = 46.758139903568 + Exchange-Corr. energy = -9.295429399113 + Nuclear repulsion energy = 9.190039071265 + + Numeric. integr. density = 10.000000013903 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00896521 y = -2.70173125 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924504554021 -1.009920301520 0.000000000000 + -1.009920301520 5.603187308607 0.000000000000 + 0.000000000000 0.000000000000 2.130813540191 + + BSSE error = 0.000115815691 + Supermolecular energy = -152.860112658719 + Corrected energy = -152.859996843028 + + Line search: + step= 1.00 grad=-2.9D-09 hess= 7.3D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06558685 1.52493681 0.00000000 + 2 H 1.0000 0.81470836 1.89711538 0.00000000 + 3 H 1.0000 0.05751347 0.56853321 0.00000000 + 4 O 8.0000 0.05720722 -1.39197728 0.00000000 + 5 H 1.0000 -0.41156897 -1.72899612 -0.76372593 + 6 H 1.0000 -0.41156897 -1.72899612 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897773700 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0339265327 0.1347989914 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2704.6 + Time prior to 1st pass: 2704.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126589 -1.89D+02 6.98D-08 2.10D-11 2706.8 + d= 0,ls=0.0,diis 2 -152.8601126589 -4.45D-11 1.66D-08 2.78D-11 2708.9 + + + Total DFT energy = -152.860112658943 + One electron energy = -282.596076359409 + Coulomb energy = 111.745888754478 + Exchange-Corr. energy = -18.599702424010 + Nuclear repulsion energy = 36.589777369997 + + Numeric. integr. density = 19.999999998583 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00443634 y = 0.05910152 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206422943463 -0.550625354415 0.000000000000 + -0.550625354415 8.250375718124 0.000000000000 + 0.000000000000 0.000000000000 283.059920339150 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123941 2.881713 0.000000 0.000026 -0.000017 0.000000 + 2 H 1.539576 3.585028 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108685 1.074372 0.000000 -0.000012 0.000107 0.000000 + 4 O 0.108106 -2.630456 0.000000 -0.000012 -0.000073 0.000000 + 5 H -0.777753 -3.267329 -1.443233 0.000001 -0.000016 0.000005 + 6 H -0.777753 -3.267329 1.443233 0.000001 -0.000016 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06558685 1.52493681 0.00000000 + 2 H 1.0000 0.81470836 1.89711538 0.00000000 + 3 H 1.0000 0.05751347 0.56853321 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05720722 -1.39197728 0.00000000 + 2 H 1.0000 -0.41156897 -1.72899612 -0.76372593 + 3 H 1.0000 -0.41156897 -1.72899612 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2718.1 + Time prior to 1st pass: 2718.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744557 -8.56D+01 3.18D-08 3.24D-12 2718.6 + d= 0,ls=0.0,diis 2 -76.4264744557 -9.24D-13 3.39D-09 6.90D-13 2719.1 + + + Total DFT energy = -76.426474455675 + One electron energy = -123.034225327222 + Coulomb energy = 46.734563904693 + Exchange-Corr. energy = -9.292508600047 + Nuclear repulsion energy = 9.165695566901 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01783788 y = 2.81993428 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721825435284 -0.873465425064 0.000000000000 + -0.873465425064 2.640718968927 0.000000000000 + 0.000000000000 0.000000000000 6.362544404212 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123941 2.881713 0.000000 0.000449 0.008034 0.000000 + 2 H 1.539576 3.585028 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108685 1.074372 0.000000 0.000587 -0.008087 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2720.8 + Time prior to 1st pass: 2720.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902713 -8.56D+01 1.82D-07 5.29D-10 2724.4 + d= 0,ls=0.0,diis 2 -76.4265902713 2.62D-11 1.10D-07 8.72D-10 2727.9 + + + Total DFT energy = -76.426590271323 + One electron energy = -123.036104346086 + Coulomb energy = 46.736696563290 + Exchange-Corr. energy = -9.292878055428 + Nuclear repulsion energy = 9.165695566901 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01783788 y = 2.81993428 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721825435284 -0.873465425064 0.000000000000 + -0.873465425064 2.640718968927 0.000000000000 + 0.000000000000 0.000000000000 6.362544404212 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123941 2.881713 0.000000 0.000472 0.008017 0.000000 + 2 H 1.539576 3.585028 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108685 1.074372 0.000000 0.000582 -0.008016 -0.000000 + 4 bqO 0.108106 -2.630456 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777753 -3.267329 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777753 -3.267329 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2742.5 + Time prior to 1st pass: 2742.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299958 -8.56D+01 3.62D-08 2.47D-12 2743.1 + d= 0,ls=0.0,diis 2 -76.4265299958 -1.14D-13 1.13D-08 6.10D-13 2743.6 + + + Total DFT energy = -76.426529995800 + One electron energy = -123.077757849879 + Coulomb energy = 46.756277097266 + Exchange-Corr. energy = -9.295088314452 + Nuclear repulsion energy = 9.190039071265 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00896521 y = -2.70173125 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924504554021 -1.009920301520 0.000000000000 + -1.009920301520 5.603187308607 0.000000000000 + 0.000000000000 0.000000000000 2.130813540191 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108106 -2.630456 0.000000 0.000168 0.000121 0.000000 + 2 H -0.777753 -3.267329 -1.443233 -0.000084 -0.000060 -0.001223 + 3 H -0.777753 -3.267329 1.443233 -0.000084 -0.000060 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2745.2 + Time prior to 1st pass: 2745.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266410036 -8.56D+01 7.24D-08 1.71D-11 2748.8 + d= 0,ls=0.0,diis 2 -76.4266410036 -6.25D-13 1.70D-08 2.18D-11 2752.3 + + + Total DFT energy = -76.426641003592 + One electron energy = -123.079309812812 + Coulomb energy = 46.758047917577 + Exchange-Corr. energy = -9.295418179622 + Nuclear repulsion energy = 9.190039071265 + + Numeric. integr. density = 10.000000013903 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00896521 y = -2.70173125 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924504554021 -1.009920301520 0.000000000000 + -1.009920301520 5.603187308607 0.000000000000 + 0.000000000000 0.000000000000 2.130813540191 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123941 2.881713 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539576 3.585028 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108685 1.074372 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.108106 -2.630456 0.000000 0.000156 0.000118 0.000000 + 5 H -0.777753 -3.267329 -1.443233 -0.000081 -0.000079 -0.001216 + 6 H -0.777753 -3.267329 1.443233 -0.000081 -0.000079 0.001216 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.57 | + ---------------------------------------- + | WALL | 0.01 | 8.57 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123941 2.881713 0.000000 0.000005 -0.000011 -0.000000 + 2 H 1.539576 3.585028 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108685 1.074372 0.000000 -0.000005 0.000015 0.000000 + 4 O 0.108106 -2.630456 0.000000 0.000004 -0.000017 -0.000000 + 5 H -0.777753 -3.267329 -1.443233 -0.000001 0.000007 -0.000003 + 6 H -0.777753 -3.267329 1.443233 -0.000001 0.000007 0.000003 + + + + BSSE error = 0.000115815648 + Supermolecular energy = -152.860112658943 + Corrected energy = -152.859996843295 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00010 2766.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96051 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.65674 -0.00000 + 7 Bend 2 1 3 105.58376 0.00000 + 8 Bend 3 4 5 110.61533 -0.00001 + 9 Bend 3 4 6 110.61533 -0.00001 + 10 Bend 5 4 6 105.82402 0.00000 + 11 Torsion 1 3 4 5 58.46120 -0.00000 + 12 Torsion 1 3 4 6 -58.46120 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2767.0 + Time prior to 1st pass: 2767.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147907 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126509 -1.89D+02 1.32D-06 4.38D-08 2769.2 + d= 0,ls=0.0,diis 2 -152.8601126555 -4.64D-09 5.52D-07 2.15D-09 2771.3 + d= 0,ls=0.0,diis 3 -152.8601126555 -1.85D-11 1.89D-07 2.47D-09 2773.5 + + + Total DFT energy = -152.860112655517 + One electron energy = -282.596143320906 + Coulomb energy = 111.745962402779 + Exchange-Corr. energy = -18.599709335613 + Nuclear repulsion energy = 36.589777598223 + + Numeric. integr. density = 19.999999998610 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00446354 y = 0.05916745 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206585607116 -0.555038430625 0.000000000000 + -0.555038430625 8.250030863754 0.000000000000 + 0.000000000000 0.000000000000 283.059738110062 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06557690 1.52497481 0.00000000 + 2 H 1.0000 0.81474130 1.89709905 0.00000000 + 3 H 1.0000 0.05746643 0.56856328 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05716267 -1.39193142 0.00000000 + 2 H 1.0000 -0.41154462 -1.72904492 -0.76372593 + 3 H 1.0000 -0.41154462 -1.72904492 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2773.5 + Time prior to 1st pass: 2773.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147887 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744474 -8.56D+01 5.79D-07 7.16D-09 2774.0 + d= 0,ls=0.0,diis 2 -76.4264744482 -7.90D-10 9.77D-08 1.01D-10 2774.5 + + + Total DFT energy = -76.426474448196 + One electron energy = -123.034220170889 + Coulomb energy = 46.734561066335 + Exchange-Corr. energy = -9.292508270582 + Nuclear repulsion energy = 9.165692926940 + + Numeric. integr. density = 10.000000012055 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01782267 y = 2.81999951 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721719877526 -0.873525313015 0.000000000000 + -0.873525313015 2.640827880641 0.000000000000 + 0.000000000000 0.000000000000 6.362547758167 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2774.6 + Time prior to 1st pass: 2774.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147887 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902639 -8.56D+01 7.32D-07 8.95D-09 2778.2 + d= 0,ls=0.0,diis 2 -76.4265902648 -9.03D-10 2.11D-07 4.09D-10 2781.7 + + + Total DFT energy = -76.426590264774 + One electron energy = -123.036073208384 + Coulomb energy = 46.736664043644 + Exchange-Corr. energy = -9.292874026974 + Nuclear repulsion energy = 9.165692926940 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01782267 y = 2.81999951 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721719877526 -0.873525313015 0.000000000000 + -0.873525313015 2.640827880641 0.000000000000 + 0.000000000000 0.000000000000 6.362547758167 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2781.8 + Time prior to 1st pass: 2781.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299924 -8.56D+01 1.75D-06 3.45D-08 2782.3 + d= 0,ls=0.0,diis 2 -76.4265299960 -3.56D-09 2.13D-07 5.79D-10 2782.8 + d= 0,ls=0.0,diis 3 -76.4265299961 -8.00D-11 1.02D-07 2.11D-11 2783.4 + + + Total DFT energy = -76.426529996073 + One electron energy = -123.077759972350 + Coulomb energy = 46.756275212555 + Exchange-Corr. energy = -9.295088071128 + Nuclear repulsion energy = 9.190042834850 + + Numeric. integr. density = 10.000000012915 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00889559 y = -2.70166461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924912471316 -1.010055466925 0.000000000000 + -1.010055466925 5.602774424421 0.000000000000 + 0.000000000000 0.000000000000 2.130808534929 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2783.4 + Time prior to 1st pass: 2783.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409930 -8.56D+01 1.20D-06 3.53D-08 2787.0 + d= 0,ls=0.0,diis 2 -76.4266409968 -3.79D-09 5.05D-07 1.56D-09 2790.5 + d= 0,ls=0.0,diis 3 -76.4266409968 -2.93D-11 1.65D-07 1.69D-09 2794.0 + + + Total DFT energy = -76.426640996792 + One electron energy = -123.079392078291 + Coulomb energy = 46.758137304106 + Exchange-Corr. energy = -9.295429057457 + Nuclear repulsion energy = 9.190042834850 + + Numeric. integr. density = 10.000000013891 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00889559 y = -2.70166461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924912471316 -1.010055466925 0.000000000000 + -1.010055466925 5.602774424421 0.000000000000 + 0.000000000000 0.000000000000 2.130808534929 + + BSSE error = 0.000115816578 + Supermolecular energy = -152.860112655517 + Corrected energy = -152.859996838938 + + Line search: + step= 1.00 grad=-2.6D-09 hess= 7.0D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06557690 1.52497481 0.00000000 + 2 H 1.0000 0.81474130 1.89709905 0.00000000 + 3 H 1.0000 0.05746643 0.56856328 0.00000000 + 4 O 8.0000 0.05716267 -1.39193142 0.00000000 + 5 H 1.0000 -0.41154462 -1.72904492 -0.76372593 + 6 H 1.0000 -0.41154462 -1.72904492 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897775982 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0343841829 0.1359083208 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2794.1 + Time prior to 1st pass: 2794.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126557 -1.89D+02 6.67D-08 1.92D-11 2796.3 + d= 0,ls=0.0,diis 2 -152.8601126557 -3.59D-11 1.59D-08 2.55D-11 2798.4 + + + Total DFT energy = -152.860112655718 + One electron energy = -282.596092999476 + Coulomb energy = 111.745905550825 + Exchange-Corr. energy = -18.599702805290 + Nuclear repulsion energy = 36.589777598223 + + Numeric. integr. density = 19.999999998610 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00446354 y = 0.05916745 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206585607116 -0.555038430625 0.000000000000 + -0.555038430625 8.250030863754 0.000000000000 + 0.000000000000 0.000000000000 283.059738110062 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123922 2.881785 0.000000 0.000026 -0.000016 0.000000 + 2 H 1.539638 3.584997 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108596 1.074429 0.000000 -0.000011 0.000106 0.000000 + 4 O 0.108022 -2.630369 0.000000 -0.000013 -0.000073 0.000000 + 5 H -0.777707 -3.267421 -1.443233 0.000001 -0.000017 0.000005 + 6 H -0.777707 -3.267421 1.443233 0.000001 -0.000017 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06557690 1.52497481 0.00000000 + 2 H 1.0000 0.81474130 1.89709905 0.00000000 + 3 H 1.0000 0.05746643 0.56856328 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05716267 -1.39193142 0.00000000 + 2 H 1.0000 -0.41154462 -1.72904492 -0.76372593 + 3 H 1.0000 -0.41154462 -1.72904492 0.76372593 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2807.6 + Time prior to 1st pass: 2807.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744482 -8.56D+01 3.08D-08 3.03D-12 2808.1 + d= 0,ls=0.0,diis 2 -76.4264744482 -3.55D-13 3.29D-09 6.52D-13 2808.6 + + + Total DFT energy = -76.426474448213 + One electron energy = -123.034220173064 + Coulomb energy = 46.734561075923 + Exchange-Corr. energy = -9.292508278012 + Nuclear repulsion energy = 9.165692926940 + + Numeric. integr. density = 10.000000012054 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01782267 y = 2.81999951 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721719877526 -0.873525313015 0.000000000000 + -0.873525313015 2.640827880641 0.000000000000 + 0.000000000000 0.000000000000 6.362547758167 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123922 2.881785 0.000000 0.000449 0.008035 -0.000000 + 2 H 1.539638 3.584997 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108596 1.074429 0.000000 0.000587 -0.008088 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2810.2 + Time prior to 1st pass: 2810.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902648 -8.56D+01 1.79D-07 5.08D-10 2813.9 + d= 0,ls=0.0,diis 2 -76.4265902647 2.52D-11 1.08D-07 8.38D-10 2817.4 + + + Total DFT energy = -76.426590264750 + One electron energy = -123.036098242664 + Coulomb energy = 46.736692653246 + Exchange-Corr. energy = -9.292877602272 + Nuclear repulsion energy = 9.165692926940 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01782267 y = 2.81999951 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721719877526 -0.873525313015 0.000000000000 + -0.873525313015 2.640827880641 0.000000000000 + 0.000000000000 0.000000000000 6.362547758167 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123922 2.881785 0.000000 0.000473 0.008018 0.000000 + 2 H 1.539638 3.584997 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108596 1.074429 0.000000 0.000582 -0.008017 -0.000000 + 4 bqO 0.108022 -2.630369 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777707 -3.267421 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777707 -3.267421 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2831.9 + Time prior to 1st pass: 2831.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299961 -8.56D+01 3.72D-08 4.24D-12 2832.5 + d= 0,ls=0.0,diis 2 -76.4265299961 -4.41D-13 1.14D-08 3.93D-12 2833.0 + + + Total DFT energy = -76.426529996074 + One electron energy = -123.077759068876 + Coulomb energy = 46.756274183961 + Exchange-Corr. energy = -9.295087946009 + Nuclear repulsion energy = 9.190042834850 + + Numeric. integr. density = 10.000000012906 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00889559 y = -2.70166461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924912471316 -1.010055466925 0.000000000000 + -1.010055466925 5.602774424421 0.000000000000 + 0.000000000000 0.000000000000 2.130808534929 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108022 -2.630369 0.000000 0.000167 0.000120 0.000000 + 2 H -0.777707 -3.267421 -1.443233 -0.000084 -0.000060 -0.001222 + 3 H -0.777707 -3.267421 1.443233 -0.000084 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2834.6 + Time prior to 1st pass: 2834.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409969 -8.56D+01 6.92D-08 1.57D-11 2838.2 + d= 0,ls=0.0,diis 2 -76.4266409969 -1.36D-12 1.64D-08 2.01D-11 2841.7 + + + Total DFT energy = -76.426640996932 + One electron energy = -123.079316039833 + Coulomb energy = 46.758050702761 + Exchange-Corr. energy = -9.295418494710 + Nuclear repulsion energy = 9.190042834850 + + Numeric. integr. density = 10.000000013892 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00889559 y = -2.70166461 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924912471316 -1.010055466925 0.000000000000 + -1.010055466925 5.602774424421 0.000000000000 + 0.000000000000 0.000000000000 2.130808534929 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123922 2.881785 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539638 3.584997 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108596 1.074429 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108022 -2.630369 0.000000 0.000156 0.000118 0.000000 + 5 H -0.777707 -3.267421 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777707 -3.267421 1.443233 -0.000081 -0.000079 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123922 2.881785 0.000000 0.000005 -0.000010 -0.000000 + 2 H 1.539638 3.584997 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108596 1.074429 0.000000 -0.000005 0.000014 0.000000 + 4 O 0.108022 -2.630369 0.000000 0.000003 -0.000016 -0.000000 + 5 H -0.777707 -3.267421 -1.443233 -0.000001 0.000006 -0.000003 + 6 H -0.777707 -3.267421 1.443233 -0.000001 0.000006 0.000003 + + + + BSSE error = 0.000115816537 + Supermolecular energy = -152.860112655718 + Corrected energy = -152.859996839181 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00009 2856.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96049 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.66023 -0.00000 + 7 Bend 2 1 3 105.58365 0.00000 + 8 Bend 3 4 5 110.62135 -0.00000 + 9 Bend 3 4 6 110.62135 -0.00000 + 10 Bend 5 4 6 105.82408 0.00000 + 11 Torsion 1 3 4 5 58.46493 -0.00000 + 12 Torsion 1 3 4 6 -58.46493 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2856.4 + Time prior to 1st pass: 2856.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147877 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126484 -1.89D+02 1.24D-06 3.90D-08 2858.6 + d= 0,ls=0.0,diis 2 -152.8601126525 -4.11D-09 5.23D-07 1.92D-09 2860.7 + d= 0,ls=0.0,diis 3 -152.8601126525 -1.89D-11 1.79D-07 2.21D-09 2862.9 + + + Total DFT energy = -152.860112652485 + One electron energy = -282.596158657148 + Coulomb energy = 111.745976985882 + Exchange-Corr. energy = -18.599709141244 + Nuclear repulsion energy = 36.589778160025 + + Numeric. integr. density = 19.999999998618 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00448911 y = 0.05922968 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206633635813 -0.559179003767 0.000000000000 + -0.559179003767 8.249709995713 0.000000000000 + 0.000000000000 0.000000000000 283.059460283457 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06556759 1.52501040 0.00000000 + 2 H 1.0000 0.81477239 1.89708333 0.00000000 + 3 H 1.0000 0.05742189 0.56859128 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05712084 -1.39188786 0.00000000 + 2 H 1.0000 -0.41152163 -1.72909063 -0.76372616 + 3 H 1.0000 -0.41152163 -1.72909063 0.76372616 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2862.9 + Time prior to 1st pass: 2862.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147856 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744393 -8.56D+01 5.47D-07 6.39D-09 2863.5 + d= 0,ls=0.0,diis 2 -76.4264744400 -7.05D-10 9.23D-08 9.05D-11 2864.0 + + + Total DFT energy = -76.426474440009 + One electron energy = -123.034213859077 + Coulomb energy = 46.734557590063 + Exchange-Corr. energy = -9.292507868985 + Nuclear repulsion energy = 9.165689697989 + + Numeric. integr. density = 10.000000012055 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01780847 y = 2.82006053 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721620790754 -0.873582040223 0.000000000000 + -0.873582040223 2.640931159439 0.000000000000 + 0.000000000000 0.000000000000 6.362551950193 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2864.0 + Time prior to 1st pass: 2864.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147856 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902567 -8.56D+01 6.87D-07 7.98D-09 2867.6 + d= 0,ls=0.0,diis 2 -76.4265902575 -8.05D-10 1.98D-07 3.60D-10 2871.1 + + + Total DFT energy = -76.426590257516 + One electron energy = -123.036064981885 + Coulomb energy = 46.736658392961 + Exchange-Corr. energy = -9.292873366581 + Nuclear repulsion energy = 9.165689697989 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01780847 y = 2.82006053 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721620790754 -0.873582040223 0.000000000000 + -0.873582040223 2.640931159439 0.000000000000 + 0.000000000000 0.000000000000 6.362551950193 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2871.1 + Time prior to 1st pass: 2871.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299920 -8.56D+01 1.65D-06 3.07D-08 2871.7 + d= 0,ls=0.0,diis 2 -76.4265299951 -3.16D-09 2.01D-07 5.15D-10 2872.2 + d= 0,ls=0.0,diis 3 -76.4265299952 -7.09D-11 9.67D-08 1.70D-11 2872.7 + + + Total DFT energy = -76.426529995215 + One electron energy = -123.077765934288 + Coulomb energy = 46.756280924738 + Exchange-Corr. energy = -9.295088755135 + Nuclear repulsion energy = 9.190043769470 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00883024 y = -2.70160118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925299793168 -1.010183225768 0.000000000000 + -1.010183225768 5.602388500465 0.000000000000 + 0.000000000000 0.000000000000 2.130804945564 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2872.7 + Time prior to 1st pass: 2872.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409861 -8.56D+01 1.13D-06 3.13D-08 2876.3 + d= 0,ls=0.0,diis 2 -76.4266409894 -3.37D-09 4.78D-07 1.40D-09 2879.8 + d= 0,ls=0.0,diis 3 -76.4266409895 -2.62D-11 1.56D-07 1.52D-09 2883.4 + + + Total DFT energy = -76.426640989471 + One electron energy = -123.079389366252 + Coulomb energy = 46.758133135598 + Exchange-Corr. energy = -9.295428528287 + Nuclear repulsion energy = 9.190043769470 + + Numeric. integr. density = 10.000000013892 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00883024 y = -2.70160118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925299793168 -1.010183225768 0.000000000000 + -1.010183225768 5.602388500465 0.000000000000 + 0.000000000000 0.000000000000 2.130804945564 + + BSSE error = 0.000115817507 + Supermolecular energy = -152.860112652485 + Corrected energy = -152.859996834978 + + Line search: + step= 1.00 grad=-2.3D-09 hess= 6.5D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06556759 1.52501040 0.00000000 + 2 H 1.0000 0.81477239 1.89708333 0.00000000 + 3 H 1.0000 0.05742189 0.56859128 0.00000000 + 4 O 8.0000 0.05712084 -1.39188786 0.00000000 + 5 H 1.0000 -0.41152163 -1.72909063 -0.76372616 + 6 H 1.0000 -0.41152163 -1.72909063 0.76372616 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897781600 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0348144531 0.1369552513 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2883.4 + Time prior to 1st pass: 2883.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126526 -1.89D+02 6.28D-08 1.70D-11 2885.6 + d= 0,ls=0.0,diis 2 -152.8601126527 -3.00D-11 1.50D-08 2.26D-11 2887.8 + + + Total DFT energy = -152.860112652662 + One electron energy = -282.596110273456 + Coulomb energy = 111.745922315791 + Exchange-Corr. energy = -18.599702855022 + Nuclear repulsion energy = 36.589778160025 + + Numeric. integr. density = 19.999999998618 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00448911 y = 0.05922968 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206633635813 -0.559179003767 0.000000000000 + -0.559179003767 8.249709995713 0.000000000000 + 0.000000000000 0.000000000000 283.059460283457 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123905 2.881852 0.000000 0.000026 -0.000016 0.000000 + 2 H 1.539697 3.584968 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108512 1.074482 0.000000 -0.000011 0.000105 0.000000 + 4 O 0.107943 -2.630287 0.000000 -0.000013 -0.000072 0.000000 + 5 H -0.777663 -3.267508 -1.443233 0.000001 -0.000017 0.000005 + 6 H -0.777663 -3.267508 1.443233 0.000001 -0.000017 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06556759 1.52501040 0.00000000 + 2 H 1.0000 0.81477239 1.89708333 0.00000000 + 3 H 1.0000 0.05742189 0.56859128 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05712084 -1.39188786 0.00000000 + 2 H 1.0000 -0.41152163 -1.72909063 -0.76372616 + 3 H 1.0000 -0.41152163 -1.72909063 0.76372616 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2897.0 + Time prior to 1st pass: 2897.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744400 -8.56D+01 2.92D-08 2.81D-12 2897.6 + d= 0,ls=0.0,diis 2 -76.4264744400 -5.97D-13 3.90D-09 7.49D-13 2898.1 + + + Total DFT energy = -76.426474440024 + One electron energy = -123.034213532878 + Coulomb energy = 46.734557225798 + Exchange-Corr. energy = -9.292507830933 + Nuclear repulsion energy = 9.165689697989 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01780847 y = 2.82006053 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721620790754 -0.873582040223 0.000000000000 + -0.873582040223 2.640931159439 0.000000000000 + 0.000000000000 0.000000000000 6.362551950193 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123905 2.881852 0.000000 0.000449 0.008036 0.000000 + 2 H 1.539697 3.584968 0.000000 -0.001035 0.000053 -0.000000 + 3 H 0.108512 1.074482 0.000000 0.000586 -0.008088 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2899.7 + Time prior to 1st pass: 2899.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902575 -8.56D+01 1.68D-07 4.46D-10 2903.3 + d= 0,ls=0.0,diis 2 -76.4265902575 2.19D-11 1.01D-07 7.36D-10 2906.8 + + + Total DFT energy = -76.426590257496 + One electron energy = -123.036088521748 + Coulomb energy = 46.736685295219 + Exchange-Corr. energy = -9.292876728956 + Nuclear repulsion energy = 9.165689697989 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01780847 y = 2.82006053 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721620790754 -0.873582040223 0.000000000000 + -0.873582040223 2.640931159439 0.000000000000 + 0.000000000000 0.000000000000 6.362551950193 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123905 2.881852 0.000000 0.000473 0.008018 0.000000 + 2 H 1.539697 3.584968 0.000000 -0.001050 0.000061 -0.000000 + 3 H 0.108512 1.074482 0.000000 0.000581 -0.008017 -0.000000 + 4 bqO 0.107943 -2.630287 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777663 -3.267508 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777663 -3.267508 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2921.4 + Time prior to 1st pass: 2921.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299952 -8.56D+01 3.25D-08 1.99D-12 2922.0 + d= 0,ls=0.0,diis 2 -76.4265299952 2.98D-13 1.02D-08 4.86D-13 2922.5 + + + Total DFT energy = -76.426529995222 + One electron energy = -123.077766253563 + Coulomb energy = 46.756281288128 + Exchange-Corr. energy = -9.295088799257 + Nuclear repulsion energy = 9.190043769470 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00883024 y = -2.70160118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925299793168 -1.010183225768 0.000000000000 + -1.010183225768 5.602388500465 0.000000000000 + 0.000000000000 0.000000000000 2.130804945564 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107943 -2.630287 0.000000 0.000167 0.000120 0.000000 + 2 H -0.777663 -3.267508 -1.443233 -0.000084 -0.000060 -0.001222 + 3 H -0.777663 -3.267508 1.443233 -0.000084 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2924.1 + Time prior to 1st pass: 2924.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409896 -8.56D+01 6.50D-08 1.38D-11 2927.7 + d= 0,ls=0.0,diis 2 -76.4266409896 8.53D-14 1.53D-08 1.77D-11 2931.2 + + + Total DFT energy = -76.426640989597 + One electron energy = -123.079317075275 + Coulomb energy = 46.758050802302 + Exchange-Corr. energy = -9.295418486094 + Nuclear repulsion energy = 9.190043769470 + + Numeric. integr. density = 10.000000013892 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00883024 y = -2.70160118 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925299793168 -1.010183225768 0.000000000000 + -1.010183225768 5.602388500465 0.000000000000 + 0.000000000000 0.000000000000 2.130804945564 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123905 2.881852 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539697 3.584968 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108512 1.074482 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107943 -2.630287 0.000000 0.000155 0.000117 0.000000 + 5 H -0.777663 -3.267508 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777663 -3.267508 1.443233 -0.000081 -0.000079 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123905 2.881852 0.000000 0.000004 -0.000010 -0.000000 + 2 H 1.539697 3.584968 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108512 1.074482 0.000000 -0.000004 0.000013 0.000000 + 4 O 0.107943 -2.630287 0.000000 0.000003 -0.000015 -0.000000 + 5 H -0.777663 -3.267508 -1.443233 -0.000001 0.000006 -0.000003 + 6 H -0.777663 -3.267508 1.443233 -0.000001 0.000006 0.000003 + + + + BSSE error = 0.000115817471 + Supermolecular energy = -152.860112652662 + Corrected energy = -152.859996835191 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -152.85999684 4.0D-09 0.00001 0.00000 0.00005 0.00009 2946.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96429 -0.00001 + 3 Stretch 3 4 1.96048 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.66354 -0.00000 + 7 Bend 2 1 3 105.58353 0.00000 + 8 Bend 3 4 5 110.62702 -0.00000 + 9 Bend 3 4 6 110.62702 -0.00000 + 10 Bend 5 4 6 105.82414 0.00000 + 11 Torsion 1 3 4 5 58.46845 -0.00000 + 12 Torsion 1 3 4 6 -58.46845 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2946.0 + Time prior to 1st pass: 2946.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147836 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126456 -1.89D+02 1.18D-06 3.52D-08 2948.2 + d= 0,ls=0.0,diis 2 -152.8601126493 -3.71D-09 4.94D-07 1.72D-09 2950.4 + d= 0,ls=0.0,diis 3 -152.8601126493 -1.48D-11 1.69D-07 1.98D-09 2952.6 + + + Total DFT energy = -152.860112649329 + One electron energy = -282.596171446907 + Coulomb energy = 111.745988664815 + Exchange-Corr. energy = -18.599708993826 + Nuclear repulsion energy = 36.589779126589 + + Numeric. integr. density = 19.999999998610 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00451336 y = 0.05928883 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206752256489 -0.563111602383 0.000000000000 + -0.563111602383 8.249403056853 0.000000000000 + 0.000000000000 0.000000000000 283.059272498270 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555871 1.52504445 0.00000000 + 2 H 1.0000 0.81480210 1.89706822 0.00000000 + 3 H 1.0000 0.05737919 0.56861816 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05708112 -1.39184669 0.00000000 + 2 H 1.0000 -0.41149972 -1.72913413 -0.76372613 + 3 H 1.0000 -0.41149972 -1.72913413 0.76372613 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2952.6 + Time prior to 1st pass: 2952.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147816 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744327 -8.56D+01 5.24D-07 5.86D-09 2953.1 + d= 0,ls=0.0,diis 2 -76.4264744333 -6.47D-10 8.85D-08 8.30D-11 2953.6 + + + Total DFT energy = -76.426474433320 + One electron energy = -123.034208793287 + Coulomb energy = 46.734554759866 + Exchange-Corr. energy = -9.292507545255 + Nuclear repulsion energy = 9.165687145355 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01779493 y = 2.82011892 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721525276845 -0.873636330068 0.000000000000 + -0.873636330068 2.641029933410 0.000000000000 + 0.000000000000 0.000000000000 6.362555210255 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2953.7 + Time prior to 1st pass: 2953.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147816 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902509 -8.56D+01 6.57D-07 7.32D-09 2957.3 + d= 0,ls=0.0,diis 2 -76.4265902517 -7.39D-10 1.90D-07 3.32D-10 2960.8 + + + Total DFT energy = -76.426590251654 + One electron energy = -123.036058997442 + Coulomb energy = 46.736654520547 + Exchange-Corr. energy = -9.292872920114 + Nuclear repulsion energy = 9.165687145355 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01779493 y = 2.82011892 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721525276845 -0.873636330068 0.000000000000 + -0.873636330068 2.641029933410 0.000000000000 + 0.000000000000 0.000000000000 6.362555210255 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2960.8 + Time prior to 1st pass: 2960.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299926 -8.56D+01 1.56D-06 2.76D-08 2961.3 + d= 0,ls=0.0,diis 2 -76.4265299955 -2.85D-09 1.90D-07 4.63D-10 2961.9 + d= 0,ls=0.0,diis 3 -76.4265299955 -6.44D-11 9.16D-08 1.68D-11 2962.4 + + + Total DFT energy = -76.426529995527 + One electron energy = -123.077768087880 + Coulomb energy = 46.756279564401 + Exchange-Corr. energy = -9.295088577992 + Nuclear repulsion energy = 9.190047105944 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00876822 y = -2.70154127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925664602249 -1.010303999995 0.000000000000 + -1.010303999995 5.602018988433 0.000000000000 + 0.000000000000 0.000000000000 2.130800775609 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2962.4 + Time prior to 1st pass: 2962.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409805 -8.56D+01 1.07D-06 2.82D-08 2966.0 + d= 0,ls=0.0,diis 2 -76.4266409836 -3.04D-09 4.51D-07 1.24D-09 2969.5 + d= 0,ls=0.0,diis 3 -76.4266409836 -2.51D-11 1.47D-07 1.35D-09 2973.0 + + + Total DFT energy = -76.426640983606 + One electron energy = -123.079390421753 + Coulomb energy = 46.758130520548 + Exchange-Corr. energy = -9.295428188345 + Nuclear repulsion energy = 9.190047105944 + + Numeric. integr. density = 10.000000013887 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00876822 y = -2.70154127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925664602249 -1.010303999995 0.000000000000 + -1.010303999995 5.602018988433 0.000000000000 + 0.000000000000 0.000000000000 2.130800775609 + + BSSE error = 0.000115818334 + Supermolecular energy = -152.860112649329 + Corrected energy = -152.859996830995 + + Line search: + step= 1.00 grad=-2.1D-09 hess= 6.3D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555871 1.52504445 0.00000000 + 2 H 1.0000 0.81480210 1.89706822 0.00000000 + 3 H 1.0000 0.05737919 0.56861816 0.00000000 + 4 O 8.0000 0.05708112 -1.39184669 0.00000000 + 5 H 1.0000 -0.41149972 -1.72913413 -0.76372613 + 6 H 1.0000 -0.41149972 -1.72913413 0.76372613 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897791266 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0352223447 0.1379503803 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 2973.1 + Time prior to 1st pass: 2973.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126495 -1.89D+02 5.99D-08 1.55D-11 2975.3 + d= 0,ls=0.0,diis 2 -152.8601126495 -3.27D-11 1.43D-08 2.06D-11 2977.4 + + + Total DFT energy = -152.860112649491 + One electron energy = -282.596126649754 + Coulomb energy = 111.745938056614 + Exchange-Corr. energy = -18.599703182941 + Nuclear repulsion energy = 36.589779126589 + + Numeric. integr. density = 19.999999998610 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00451336 y = 0.05928883 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206752256489 -0.563111602383 0.000000000000 + -0.563111602383 8.249403056853 0.000000000000 + 0.000000000000 0.000000000000 283.059272498270 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123888 2.881916 0.000000 0.000026 -0.000015 0.000000 + 2 H 1.539753 3.584939 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108431 1.074533 0.000000 -0.000011 0.000105 0.000000 + 4 O 0.107868 -2.630209 0.000000 -0.000013 -0.000071 0.000000 + 5 H -0.777622 -3.267590 -1.443233 0.000002 -0.000017 0.000006 + 6 H -0.777622 -3.267590 1.443233 0.000002 -0.000017 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.00 | + ---------------------------------------- + | WALL | 0.01 | 6.00 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555871 1.52504445 0.00000000 + 2 H 1.0000 0.81480210 1.89706822 0.00000000 + 3 H 1.0000 0.05737919 0.56861816 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05708112 -1.39184669 0.00000000 + 2 H 1.0000 -0.41149972 -1.72913413 -0.76372613 + 3 H 1.0000 -0.41149972 -1.72913413 0.76372613 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2986.6 + Time prior to 1st pass: 2986.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744333 -8.56D+01 2.83D-08 2.77D-12 2987.1 + d= 0,ls=0.0,diis 2 -76.4264744333 -5.83D-13 4.90D-09 1.03D-12 2987.6 + + + Total DFT energy = -76.426474433334 + One electron energy = -123.034208164405 + Coulomb energy = 46.734554050406 + Exchange-Corr. energy = -9.292507464690 + Nuclear repulsion energy = 9.165687145355 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01779493 y = 2.82011892 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721525276845 -0.873636330068 0.000000000000 + -0.873636330068 2.641029933410 0.000000000000 + 0.000000000000 0.000000000000 6.362555210255 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123888 2.881916 0.000000 0.000449 0.008036 0.000000 + 2 H 1.539753 3.584939 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108431 1.074533 0.000000 0.000586 -0.008089 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2989.3 + Time prior to 1st pass: 2989.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902517 -8.56D+01 1.61D-07 4.12D-10 2992.9 + d= 0,ls=0.0,diis 2 -76.4265902516 2.09D-11 9.74D-08 6.80D-10 2996.4 + + + Total DFT energy = -76.426590251635 + One electron energy = -123.036081587888 + Coulomb energy = 46.736680337125 + Exchange-Corr. energy = -9.292876146226 + Nuclear repulsion energy = 9.165687145355 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01779493 y = 2.82011892 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721525276845 -0.873636330068 0.000000000000 + -0.873636330068 2.641029933410 0.000000000000 + 0.000000000000 0.000000000000 6.362555210255 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123888 2.881916 0.000000 0.000473 0.008019 0.000000 + 2 H 1.539753 3.584939 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108431 1.074533 0.000000 0.000581 -0.008018 -0.000000 + 4 bqO 0.107868 -2.630209 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777622 -3.267590 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777622 -3.267590 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3011.0 + Time prior to 1st pass: 3011.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299955 -8.56D+01 3.33D-08 3.40D-12 3011.6 + d= 0,ls=0.0,diis 2 -76.4265299955 1.42D-13 1.02D-08 3.15D-12 3012.1 + + + Total DFT energy = -76.426529995526 + One electron energy = -123.077767278746 + Coulomb energy = 46.756278643226 + Exchange-Corr. energy = -9.295088465950 + Nuclear repulsion energy = 9.190047105944 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00876822 y = -2.70154127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925664602249 -1.010303999995 0.000000000000 + -1.010303999995 5.602018988433 0.000000000000 + 0.000000000000 0.000000000000 2.130800775609 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107868 -2.630209 0.000000 0.000167 0.000120 0.000000 + 2 H -0.777622 -3.267590 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777622 -3.267590 1.443233 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3013.8 + Time prior to 1st pass: 3013.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409837 -8.56D+01 6.20D-08 1.26D-11 3017.3 + d= 0,ls=0.0,diis 2 -76.4266409837 -9.95D-13 1.47D-08 1.62D-11 3020.8 + + + Total DFT energy = -76.426640983716 + One electron energy = -123.079322552419 + Coulomb energy = 46.758053223140 + Exchange-Corr. energy = -9.295418760382 + Nuclear repulsion energy = 9.190047105944 + + Numeric. integr. density = 10.000000013887 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00876822 y = -2.70154127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.925664602249 -1.010303999995 0.000000000000 + -1.010303999995 5.602018988433 0.000000000000 + 0.000000000000 0.000000000000 2.130800775609 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123888 2.881916 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539753 3.584939 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108431 1.074533 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107868 -2.630209 0.000000 0.000155 0.000117 0.000000 + 5 H -0.777622 -3.267590 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777622 -3.267590 1.443233 -0.000081 -0.000079 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123888 2.881916 0.000000 0.000004 -0.000009 -0.000000 + 2 H 1.539753 3.584939 0.000000 -0.000001 -0.000000 0.000000 + 3 H 0.108431 1.074533 0.000000 -0.000004 0.000013 0.000000 + 4 O 0.107868 -2.630209 0.000000 0.000003 -0.000015 -0.000000 + 5 H -0.777622 -3.267590 -1.443233 -0.000001 0.000006 -0.000002 + 6 H -0.777622 -3.267590 1.443233 -0.000001 0.000006 0.000002 + + + + BSSE error = 0.000115818301 + Supermolecular energy = -152.860112649491 + Corrected energy = -152.859996831190 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -152.85999683 4.0D-09 0.00001 0.00000 0.00005 0.00008 3035.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96046 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.66672 -0.00000 + 7 Bend 2 1 3 105.58343 0.00000 + 8 Bend 3 4 5 110.63240 -0.00000 + 9 Bend 3 4 6 110.63240 -0.00000 + 10 Bend 5 4 6 105.82419 0.00000 + 11 Torsion 1 3 4 5 58.47178 -0.00000 + 12 Torsion 1 3 4 6 -58.47178 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3035.6 + Time prior to 1st pass: 3035.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147806 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126431 -1.89D+02 1.12D-06 3.14D-08 3037.8 + d= 0,ls=0.0,diis 2 -152.8601126464 -3.29D-09 4.69D-07 1.54D-09 3039.9 + d= 0,ls=0.0,diis 3 -152.8601126464 -1.56D-11 1.60D-07 1.77D-09 3042.1 + + + Total DFT energy = -152.860112646440 + One electron energy = -282.596184887090 + Coulomb energy = 111.746001491280 + Exchange-Corr. energy = -18.599708813013 + Nuclear repulsion energy = 36.589779562384 + + Numeric. integr. density = 19.999999998594 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00453617 y = 0.05934470 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206799663379 -0.566807570766 0.000000000000 + -0.566807570766 8.249117112122 0.000000000000 + 0.000000000000 0.000000000000 283.059029674186 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555037 1.52507644 0.00000000 + 2 H 1.0000 0.81483016 1.89705371 0.00000000 + 3 H 1.0000 0.05733875 0.56864329 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05704377 -1.39180762 0.00000000 + 2 H 1.0000 -0.41147902 -1.72917497 -0.76372633 + 3 H 1.0000 -0.41147902 -1.72917497 0.76372633 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3042.1 + Time prior to 1st pass: 3042.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147785 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744254 -8.56D+01 4.96D-07 5.25D-09 3042.7 + d= 0,ls=0.0,diis 2 -76.4264744259 -5.78D-10 8.39D-08 7.44D-11 3043.2 + + + Total DFT energy = -76.426474425933 + One electron energy = -123.034203153747 + Coulomb energy = 46.734551624805 + Exchange-Corr. energy = -9.292507183389 + Nuclear repulsion energy = 9.165684286398 + + Numeric. integr. density = 10.000000012054 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01778225 y = 2.82017374 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721435436122 -0.873687623611 0.000000000000 + -0.873687623611 2.641123477356 0.000000000000 + 0.000000000000 0.000000000000 6.362558913478 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3043.2 + Time prior to 1st pass: 3043.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147785 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902444 -8.56D+01 6.18D-07 6.54D-09 3046.8 + d= 0,ls=0.0,diis 2 -76.4265902451 -6.60D-10 1.79D-07 2.94D-10 3050.3 + + + Total DFT energy = -76.426590245110 + One electron energy = -123.036051779806 + Coulomb energy = 46.736649593562 + Exchange-Corr. energy = -9.292872345264 + Nuclear repulsion energy = 9.165684286398 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01778225 y = 2.82017374 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721435436122 -0.873687623611 0.000000000000 + -0.873687623611 2.641123477356 0.000000000000 + 0.000000000000 0.000000000000 6.362558913478 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3050.3 + Time prior to 1st pass: 3050.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147775 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299922 -8.56D+01 1.47D-06 2.46D-08 3050.9 + d= 0,ls=0.0,diis 2 -76.4265299947 -2.53D-09 1.80D-07 4.12D-10 3051.4 + d= 0,ls=0.0,diis 3 -76.4265299948 -5.67D-11 8.65D-08 1.36D-11 3051.9 + + + Total DFT energy = -76.426529994792 + One electron energy = -123.077773378606 + Coulomb energy = 46.756284654152 + Exchange-Corr. energy = -9.295089187797 + Nuclear repulsion energy = 9.190047917459 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00870991 y = -2.70148435 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926011363102 -1.010418173314 0.000000000000 + -1.010418173314 5.601673418031 0.000000000000 + 0.000000000000 0.000000000000 2.130797679818 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3052.0 + Time prior to 1st pass: 3052.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147775 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409744 -8.56D+01 1.01D-06 2.51D-08 3055.5 + d= 0,ls=0.0,diis 2 -76.4266409771 -2.70D-09 4.28D-07 1.12D-09 3059.0 + d= 0,ls=0.0,diis 3 -76.4266409771 -2.32D-11 1.40D-07 1.22D-09 3062.5 + + + Total DFT energy = -76.426640977082 + One electron energy = -123.079388041117 + Coulomb energy = 46.758126871702 + Exchange-Corr. energy = -9.295427725126 + Nuclear repulsion energy = 9.190047917459 + + Numeric. integr. density = 10.000000013890 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00870991 y = -2.70148435 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926011363102 -1.010418173314 0.000000000000 + -1.010418173314 5.601673418031 0.000000000000 + 0.000000000000 0.000000000000 2.130797679818 + + BSSE error = 0.000115819177 + Supermolecular energy = -152.860112646440 + Corrected energy = -152.859996827263 + + Line search: + step= 1.00 grad=-1.9D-09 hess= 5.8D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555037 1.52507644 0.00000000 + 2 H 1.0000 0.81483016 1.89705371 0.00000000 + 3 H 1.0000 0.05733875 0.56864329 0.00000000 + 4 O 8.0000 0.05704377 -1.39180762 0.00000000 + 5 H 1.0000 -0.41147902 -1.72917497 -0.76372633 + 6 H 1.0000 -0.41147902 -1.72917497 0.76372633 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897795624 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0356061030 0.1388903466 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3062.6 + Time prior to 1st pass: 3062.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126466 -1.89D+02 5.63D-08 1.37D-11 3064.8 + d= 0,ls=0.0,diis 2 -152.8601126466 9.09D-12 1.34D-08 1.82D-11 3067.0 + + + Total DFT energy = -152.860112646586 + One electron energy = -282.596141865651 + Coulomb energy = 111.745952883927 + Exchange-Corr. energy = -18.599703227246 + Nuclear repulsion energy = 36.589779562384 + + Numeric. integr. density = 19.999999998594 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00453617 y = 0.05934470 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206799663379 -0.566807570766 0.000000000000 + -0.566807570766 8.249117112122 0.000000000000 + 0.000000000000 0.000000000000 283.059029674186 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123872 2.881977 0.000000 0.000026 -0.000015 0.000000 + 2 H 1.539806 3.584912 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108355 1.074580 0.000000 -0.000011 0.000104 0.000000 + 4 O 0.107797 -2.630135 0.000000 -0.000013 -0.000070 0.000000 + 5 H -0.777583 -3.267667 -1.443233 0.000002 -0.000018 0.000006 + 6 H -0.777583 -3.267667 1.443233 0.000002 -0.000018 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06555037 1.52507644 0.00000000 + 2 H 1.0000 0.81483016 1.89705371 0.00000000 + 3 H 1.0000 0.05733875 0.56864329 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05704377 -1.39180762 0.00000000 + 2 H 1.0000 -0.41147902 -1.72917497 -0.76372633 + 3 H 1.0000 -0.41147902 -1.72917497 0.76372633 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3076.2 + Time prior to 1st pass: 3076.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744259 -8.56D+01 2.74D-08 2.86D-12 3076.7 + d= 0,ls=0.0,diis 2 -76.4264744259 -2.13D-13 6.03D-09 1.56D-12 3077.2 + + + Total DFT energy = -76.426474425945 + One electron energy = -123.034202192253 + Coulomb energy = 46.734550536586 + Exchange-Corr. energy = -9.292507056677 + Nuclear repulsion energy = 9.165684286398 + + Numeric. integr. density = 10.000000012054 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01778225 y = 2.82017374 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721435436122 -0.873687623611 0.000000000000 + -0.873687623611 2.641123477356 0.000000000000 + 0.000000000000 0.000000000000 6.362558913478 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123872 2.881977 0.000000 0.000449 0.008037 -0.000000 + 2 H 1.539806 3.584912 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108355 1.074580 0.000000 0.000586 -0.008089 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3078.9 + Time prior to 1st pass: 3078.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902451 -8.56D+01 1.51D-07 3.64D-10 3082.5 + d= 0,ls=0.0,diis 2 -76.4265902451 1.98D-11 9.15D-08 6.01D-10 3086.0 + + + Total DFT energy = -76.426590245091 + One electron energy = -123.036073066233 + Coulomb energy = 46.736673920208 + Exchange-Corr. energy = -9.292875385465 + Nuclear repulsion energy = 9.165684286398 + + Numeric. integr. density = 10.000000013486 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01778225 y = 2.82017374 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721435436122 -0.873687623611 0.000000000000 + -0.873687623611 2.641123477356 0.000000000000 + 0.000000000000 0.000000000000 6.362558913478 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123872 2.881977 0.000000 0.000473 0.008019 0.000000 + 2 H 1.539806 3.584912 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108355 1.074580 0.000000 0.000581 -0.008018 -0.000000 + 4 bqO 0.107797 -2.630135 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777583 -3.267667 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777583 -3.267667 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3100.6 + Time prior to 1st pass: 3100.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299948 -8.56D+01 2.91D-08 1.59D-12 3101.2 + d= 0,ls=0.0,diis 2 -76.4265299948 -7.11D-14 9.09D-09 3.92D-13 3101.7 + + + Total DFT energy = -76.426529994795 + One electron energy = -123.077773665047 + Coulomb energy = 46.756284980176 + Exchange-Corr. energy = -9.295089227383 + Nuclear repulsion energy = 9.190047917459 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00870991 y = -2.70148435 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926011363102 -1.010418173314 0.000000000000 + -1.010418173314 5.601673418031 0.000000000000 + 0.000000000000 0.000000000000 2.130797679818 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107797 -2.630135 0.000000 0.000166 0.000120 0.000000 + 2 H -0.777583 -3.267667 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777583 -3.267667 1.443233 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3103.3 + Time prior to 1st pass: 3103.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409772 -8.56D+01 5.83D-08 1.11D-11 3106.9 + d= 0,ls=0.0,diis 2 -76.4266409772 -4.26D-14 1.37D-08 1.42D-11 3110.4 + + + Total DFT energy = -76.426640977181 + One electron energy = -123.079323432443 + Coulomb energy = 46.758053287895 + Exchange-Corr. energy = -9.295418750092 + Nuclear repulsion energy = 9.190047917459 + + Numeric. integr. density = 10.000000013890 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00870991 y = -2.70148435 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926011363102 -1.010418173314 0.000000000000 + -1.010418173314 5.601673418031 0.000000000000 + 0.000000000000 0.000000000000 2.130797679818 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123872 2.881977 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539806 3.584912 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108355 1.074580 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107797 -2.630135 0.000000 0.000155 0.000117 0.000000 + 5 H -0.777583 -3.267667 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777583 -3.267667 1.443233 -0.000081 -0.000079 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.55 | + ---------------------------------------- + | WALL | 0.01 | 8.55 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123872 2.881977 0.000000 0.000004 -0.000009 -0.000000 + 2 H 1.539806 3.584912 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108355 1.074580 0.000000 -0.000004 0.000012 0.000000 + 4 O 0.107797 -2.630135 0.000000 0.000003 -0.000014 -0.000000 + 5 H -0.777583 -3.267667 -1.443233 -0.000001 0.000005 -0.000002 + 6 H -0.777583 -3.267667 1.443233 -0.000001 0.000005 0.000002 + + + + BSSE error = 0.000115819146 + Supermolecular energy = -152.860112646586 + Corrected energy = -152.859996827440 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -152.85999683 3.8D-09 0.00001 0.00000 0.00005 0.00008 3125.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96045 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.66974 -0.00000 + 7 Bend 2 1 3 105.58333 0.00000 + 8 Bend 3 4 5 110.63746 -0.00000 + 9 Bend 3 4 6 110.63746 -0.00000 + 10 Bend 5 4 6 105.82425 0.00000 + 11 Torsion 1 3 4 5 58.47492 -0.00000 + 12 Torsion 1 3 4 6 -58.47492 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3125.2 + Time prior to 1st pass: 3125.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147765 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126404 -1.89D+02 1.06D-06 2.84D-08 3127.4 + d= 0,ls=0.0,diis 2 -152.8601126434 -2.99D-09 4.43D-07 1.38D-09 3129.6 + d= 0,ls=0.0,diis 3 -152.8601126434 -1.16D-11 1.51D-07 1.59D-09 3131.7 + + + Total DFT energy = -152.860112643431 + One electron energy = -282.596195941079 + Coulomb energy = 111.746011723573 + Exchange-Corr. energy = -18.599708685271 + Nuclear repulsion energy = 36.589780259347 + + Numeric. integr. density = 19.999999998609 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00455780 y = 0.05939780 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206912606455 -0.570318722056 0.000000000000 + -0.570318722056 8.248843554124 0.000000000000 + 0.000000000000 0.000000000000 283.058869680086 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06554242 1.52510706 0.00000000 + 2 H 1.0000 0.81485699 1.89703978 0.00000000 + 3 H 1.0000 0.05729999 0.56866743 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05700830 -1.39177070 0.00000000 + 2 H 1.0000 -0.41145929 -1.72921385 -0.76372630 + 3 H 1.0000 -0.41145929 -1.72921385 0.76372630 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3131.7 + Time prior to 1st pass: 3131.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147755 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744195 -8.56D+01 4.75D-07 4.81D-09 3132.3 + d= 0,ls=0.0,diis 2 -76.4264744200 -5.30D-10 8.03D-08 6.80D-11 3132.8 + + + Total DFT energy = -76.426474420021 + One electron energy = -123.034198978674 + Coulomb energy = 46.734549491837 + Exchange-Corr. energy = -9.292506942763 + Nuclear repulsion energy = 9.165682009579 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01777016 y = 2.82022621 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721348805186 -0.873736713018 0.000000000000 + -0.873736713018 2.641213005910 0.000000000000 + 0.000000000000 0.000000000000 6.362561811095 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3132.8 + Time prior to 1st pass: 3132.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147755 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902393 -8.56D+01 5.91D-07 6.00D-09 3136.4 + d= 0,ls=0.0,diis 2 -76.4265902399 -6.06D-10 1.72D-07 2.71D-10 3140.0 + + + Total DFT energy = -76.426590239949 + One electron energy = -123.036046421709 + Coulomb energy = 46.736646116982 + Exchange-Corr. energy = -9.292871944800 + Nuclear repulsion energy = 9.165682009579 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01777016 y = 2.82022621 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721348805186 -0.873736713018 0.000000000000 + -0.873736713018 2.641213005910 0.000000000000 + 0.000000000000 0.000000000000 6.362561811095 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3140.0 + Time prior to 1st pass: 3140.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299928 -8.56D+01 1.40D-06 2.22D-08 3140.5 + d= 0,ls=0.0,diis 2 -76.4265299951 -2.28D-09 1.71D-07 3.72D-10 3141.1 + d= 0,ls=0.0,diis 3 -76.4265299951 -5.11D-11 8.20D-08 1.35D-11 3141.6 + + + Total DFT energy = -76.426529995117 + One electron energy = -123.077775289371 + Coulomb energy = 46.756283422438 + Exchange-Corr. energy = -9.295089027764 + Nuclear repulsion energy = 9.190050899580 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00865455 y = -2.70143060 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926338028556 -1.010526120331 0.000000000000 + -1.010526120331 5.601342472763 0.000000000000 + 0.000000000000 0.000000000000 2.130794020826 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3141.6 + Time prior to 1st pass: 3141.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409694 -8.56D+01 9.60D-07 2.26D-08 3145.2 + d= 0,ls=0.0,diis 2 -76.4266409719 -2.44D-09 4.04D-07 9.95D-10 3148.7 + d= 0,ls=0.0,diis 3 -76.4266409719 -1.98D-11 1.32D-07 1.08D-09 3152.2 + + + Total DFT energy = -76.426640971877 + One electron energy = -123.079388996900 + Coulomb energy = 46.758124548705 + Exchange-Corr. energy = -9.295427423261 + Nuclear repulsion energy = 9.190050899580 + + Numeric. integr. density = 10.000000013895 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00865455 y = -2.70143060 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926338028556 -1.010526120331 0.000000000000 + -1.010526120331 5.601342472763 0.000000000000 + 0.000000000000 0.000000000000 2.130794020826 + + BSSE error = 0.000115819928 + Supermolecular energy = -152.860112643431 + Corrected energy = -152.859996823503 + + Line search: + step= 1.00 grad=-1.7D-09 hess= 5.6D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06554242 1.52510706 0.00000000 + 2 H 1.0000 0.81485699 1.89703978 0.00000000 + 3 H 1.0000 0.05729999 0.56866743 0.00000000 + 4 O 8.0000 0.05700830 -1.39177070 0.00000000 + 5 H 1.0000 -0.41145929 -1.72921385 -0.76372630 + 6 H 1.0000 -0.41145929 -1.72921385 0.76372630 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897802593 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0359701341 0.1397838100 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3152.3 + Time prior to 1st pass: 3152.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126436 -1.89D+02 5.37D-08 1.25D-11 3154.5 + d= 0,ls=0.0,diis 2 -152.8601126436 -6.76D-12 1.28D-08 1.66D-11 3156.7 + + + Total DFT energy = -152.860112643563 + One electron energy = -282.596156100692 + Coulomb energy = 111.745966718609 + Exchange-Corr. energy = -18.599703520827 + Nuclear repulsion energy = 36.589780259347 + + Numeric. integr. density = 19.999999998609 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00455780 y = 0.05939780 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206912606455 -0.570318722056 0.000000000000 + -0.570318722056 8.248843554124 0.000000000000 + 0.000000000000 0.000000000000 283.058869680086 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123857 2.882034 0.000000 0.000025 -0.000014 0.000000 + 2 H 1.539856 3.584885 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108281 1.074626 0.000000 -0.000010 0.000104 0.000000 + 4 O 0.107730 -2.630065 0.000000 -0.000013 -0.000069 0.000000 + 5 H -0.777545 -3.267740 -1.443233 0.000002 -0.000018 0.000006 + 6 H -0.777545 -3.267740 1.443233 0.000002 -0.000018 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.97 | + ---------------------------------------- + | WALL | 0.01 | 5.97 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06554242 1.52510706 0.00000000 + 2 H 1.0000 0.81485699 1.89703978 0.00000000 + 3 H 1.0000 0.05729999 0.56866743 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05700830 -1.39177070 0.00000000 + 2 H 1.0000 -0.41145929 -1.72921385 -0.76372630 + 3 H 1.0000 -0.41145929 -1.72921385 0.76372630 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3165.9 + Time prior to 1st pass: 3165.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744200 -8.56D+01 2.60D-08 2.56D-12 3166.4 + d= 0,ls=0.0,diis 2 -76.4264744200 -4.69D-13 5.71D-09 1.40D-12 3166.9 + + + Total DFT energy = -76.426474420032 + One electron energy = -123.034198067767 + Coulomb energy = 46.734548460695 + Exchange-Corr. energy = -9.292506822538 + Nuclear repulsion energy = 9.165682009579 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01777016 y = 2.82022621 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721348805186 -0.873736713018 0.000000000000 + -0.873736713018 2.641213005910 0.000000000000 + 0.000000000000 0.000000000000 6.362561811095 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123857 2.882034 0.000000 0.000450 0.008037 -0.000000 + 2 H 1.539856 3.584885 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108281 1.074626 0.000000 0.000586 -0.008090 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3168.5 + Time prior to 1st pass: 3168.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902399 -8.56D+01 1.45D-07 3.37D-10 3172.1 + d= 0,ls=0.0,diis 2 -76.4265902399 1.54D-11 8.79D-08 5.55D-10 3175.6 + + + Total DFT energy = -76.426590239933 + One electron energy = -123.036066847637 + Coulomb energy = 46.736669459687 + Exchange-Corr. energy = -9.292874861561 + Nuclear repulsion energy = 9.165682009579 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01777016 y = 2.82022621 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721348805186 -0.873736713018 0.000000000000 + -0.873736713018 2.641213005910 0.000000000000 + 0.000000000000 0.000000000000 6.362561811095 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123857 2.882034 0.000000 0.000473 0.008020 0.000000 + 2 H 1.539856 3.584885 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108281 1.074626 0.000000 0.000581 -0.008019 -0.000000 + 4 bqO 0.107730 -2.630065 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777545 -3.267740 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777545 -3.267740 1.443233 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3190.2 + Time prior to 1st pass: 3190.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299951 -8.56D+01 2.98D-08 2.73D-12 3190.8 + d= 0,ls=0.0,diis 2 -76.4265299951 1.42D-14 9.18D-09 2.53D-12 3191.3 + + + Total DFT energy = -76.426529995119 + One electron energy = -123.077774564197 + Coulomb energy = 46.756282596853 + Exchange-Corr. energy = -9.295088927355 + Nuclear repulsion energy = 9.190050899580 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00865455 y = -2.70143060 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926338028556 -1.010526120331 0.000000000000 + -1.010526120331 5.601342472763 0.000000000000 + 0.000000000000 0.000000000000 2.130794020826 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107730 -2.630065 0.000000 0.000166 0.000120 0.000000 + 2 H -0.777545 -3.267740 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777545 -3.267740 1.443233 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3192.9 + Time prior to 1st pass: 3192.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409720 -8.56D+01 5.56D-08 1.02D-11 3196.5 + d= 0,ls=0.0,diis 2 -76.4266409720 -5.12D-13 1.32D-08 1.30D-11 3200.0 + + + Total DFT energy = -76.426640971966 + One electron energy = -123.079328324166 + Coulomb energy = 46.758055447604 + Exchange-Corr. energy = -9.295418994984 + Nuclear repulsion energy = 9.190050899580 + + Numeric. integr. density = 10.000000013895 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00865455 y = -2.70143060 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926338028556 -1.010526120331 0.000000000000 + -1.010526120331 5.601342472763 0.000000000000 + 0.000000000000 0.000000000000 2.130794020826 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123857 2.882034 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539856 3.584885 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108281 1.074626 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107730 -2.630065 0.000000 0.000154 0.000117 0.000000 + 5 H -0.777545 -3.267740 -1.443233 -0.000080 -0.000079 -0.001215 + 6 H -0.777545 -3.267740 1.443233 -0.000080 -0.000079 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.55 | + ---------------------------------------- + | WALL | 0.01 | 8.55 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123857 2.882034 0.000000 0.000004 -0.000008 -0.000000 + 2 H 1.539856 3.584885 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108281 1.074626 0.000000 -0.000004 0.000011 0.000000 + 4 O 0.107730 -2.630065 0.000000 0.000002 -0.000013 -0.000000 + 5 H -0.777545 -3.267740 -1.443233 -0.000001 0.000005 -0.000002 + 6 H -0.777545 -3.267740 1.443233 -0.000001 0.000005 0.000002 + + + + BSSE error = 0.000115819901 + Supermolecular energy = -152.860112643563 + Corrected energy = -152.859996823662 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -152.85999682 3.8D-09 0.00001 0.00000 0.00005 0.00007 3214.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96044 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.67264 -0.00000 + 7 Bend 2 1 3 105.58323 0.00000 + 8 Bend 3 4 5 110.64226 -0.00000 + 9 Bend 3 4 6 110.64226 -0.00000 + 10 Bend 5 4 6 105.82429 0.00000 + 11 Torsion 1 3 4 5 58.47790 -0.00000 + 12 Torsion 1 3 4 6 -58.47790 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3214.7 + Time prior to 1st pass: 3214.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147735 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126380 -1.89D+02 1.00D-06 2.53D-08 3216.9 + d= 0,ls=0.0,diis 2 -152.8601126406 -2.66D-09 4.20D-07 1.24D-09 3219.1 + d= 0,ls=0.0,diis 3 -152.8601126407 -1.05D-11 1.43D-07 1.43D-09 3221.2 + + + Total DFT energy = -152.860112640655 + One electron energy = -282.596207714160 + Coulomb energy = 111.746023051315 + Exchange-Corr. energy = -18.599708528898 + Nuclear repulsion energy = 36.589780551088 + + Numeric. integr. density = 19.999999998611 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00457816 y = 0.05944795 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206960280545 -0.573618759921 0.000000000000 + -0.573618759921 8.248588633631 0.000000000000 + 0.000000000000 0.000000000000 283.058658683301 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06553495 1.52513582 0.00000000 + 2 H 1.0000 0.81488229 1.89702645 0.00000000 + 3 H 1.0000 0.05726334 0.56868998 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05697494 -1.39173568 0.00000000 + 2 H 1.0000 -0.41144067 -1.72925035 -0.76372647 + 3 H 1.0000 -0.41144067 -1.72925035 0.76372647 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3221.3 + Time prior to 1st pass: 3221.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147714 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744128 -8.56D+01 4.49D-07 4.30D-09 3221.8 + d= 0,ls=0.0,diis 2 -76.4264744133 -4.74D-10 7.60D-08 6.09D-11 3222.3 + + + Total DFT energy = -76.426474413297 + One electron energy = -123.034194276407 + Coulomb energy = 46.734547036314 + Exchange-Corr. energy = -9.292506661939 + Nuclear repulsion energy = 9.165679488734 + + Numeric. integr. density = 10.000000012056 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01775882 y = 2.82027544 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721267445786 -0.873782999313 0.000000000000 + -0.873782999313 2.641297620612 0.000000000000 + 0.000000000000 0.000000000000 6.362565066398 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3222.3 + Time prior to 1st pass: 3222.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147714 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902334 -8.56D+01 5.56D-07 5.35D-09 3225.9 + d= 0,ls=0.0,diis 2 -76.4265902340 -5.40D-10 1.61D-07 2.39D-10 3229.4 + + + Total DFT energy = -76.426590233982 + One electron energy = -123.036039989453 + Coulomb energy = 46.736641696189 + Exchange-Corr. energy = -9.292871429452 + Nuclear repulsion energy = 9.165679488734 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01775882 y = 2.82027544 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721267445786 -0.873782999313 0.000000000000 + -0.873782999313 2.641297620612 0.000000000000 + 0.000000000000 0.000000000000 6.362565066398 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3229.5 + Time prior to 1st pass: 3229.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299924 -8.56D+01 1.32D-06 1.97D-08 3230.0 + d= 0,ls=0.0,diis 2 -76.4265299944 -2.03D-09 1.61D-07 3.30D-10 3230.5 + d= 0,ls=0.0,diis 3 -76.4265299945 -4.54D-11 7.75D-08 1.09D-11 3231.0 + + + Total DFT energy = -76.426529994480 + One electron energy = -123.077779993079 + Coulomb energy = 46.756287965679 + Exchange-Corr. energy = -9.295089572277 + Nuclear repulsion energy = 9.190051605197 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00860251 y = -2.70137955 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926648485570 -1.010628156402 0.000000000000 + -1.010628156402 5.601033063262 0.000000000000 + 0.000000000000 0.000000000000 2.130791317957 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3231.1 + Time prior to 1st pass: 3231.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409639 -8.56D+01 9.06D-07 2.01D-08 3234.7 + d= 0,ls=0.0,diis 2 -76.4266409660 -2.17D-09 3.83D-07 8.95D-10 3238.2 + d= 0,ls=0.0,diis 3 -76.4266409661 -1.70D-11 1.25D-07 9.73D-10 3241.7 + + + Total DFT energy = -76.426640966058 + One electron energy = -123.079386820597 + Coulomb energy = 46.758121254802 + Exchange-Corr. energy = -9.295427005459 + Nuclear repulsion energy = 9.190051605197 + + Numeric. integr. density = 10.000000013896 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00860251 y = -2.70137955 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926648485570 -1.010628156402 0.000000000000 + -1.010628156402 5.601033063262 0.000000000000 + 0.000000000000 0.000000000000 2.130791317957 + + BSSE error = 0.000115820685 + Supermolecular energy = -152.860112640655 + Corrected energy = -152.859996819970 + + Line search: + step= 1.00 grad=-1.5D-09 hess= 5.2D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06553495 1.52513582 0.00000000 + 2 H 1.0000 0.81488229 1.89702645 0.00000000 + 3 H 1.0000 0.05726334 0.56868998 0.00000000 + 4 O 8.0000 0.05697494 -1.39173568 0.00000000 + 5 H 1.0000 -0.41144067 -1.72925035 -0.76372647 + 6 H 1.0000 -0.41144067 -1.72925035 0.76372647 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897805511 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0363125722 0.1406274793 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3241.7 + Time prior to 1st pass: 3241.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126407 -1.89D+02 5.06D-08 1.11D-11 3243.9 + d= 0,ls=0.0,diis 2 -152.8601126408 -3.34D-11 1.21D-08 1.47D-11 3246.1 + + + Total DFT energy = -152.860112640774 + One electron energy = -282.596169441598 + Coulomb energy = 111.745979812583 + Exchange-Corr. energy = -18.599703562847 + Nuclear repulsion energy = 36.589780551088 + + Numeric. integr. density = 19.999999998611 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00457816 y = 0.05944795 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.206960280545 -0.573618759921 0.000000000000 + -0.573618759921 8.248588633631 0.000000000000 + 0.000000000000 0.000000000000 283.058658683301 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123843 2.882089 0.000000 0.000025 -0.000014 0.000000 + 2 H 1.539904 3.584860 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108212 1.074668 0.000000 -0.000010 0.000103 0.000000 + 4 O 0.107667 -2.629999 0.000000 -0.000014 -0.000069 0.000000 + 5 H -0.777510 -3.267809 -1.443234 0.000002 -0.000018 0.000006 + 6 H -0.777510 -3.267809 1.443234 0.000002 -0.000018 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.98 | + ---------------------------------------- + | WALL | 0.01 | 5.98 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06553495 1.52513582 0.00000000 + 2 H 1.0000 0.81488229 1.89702645 0.00000000 + 3 H 1.0000 0.05726334 0.56868998 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05697494 -1.39173568 0.00000000 + 2 H 1.0000 -0.41144067 -1.72925035 -0.76372647 + 3 H 1.0000 -0.41144067 -1.72925035 0.76372647 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3255.4 + Time prior to 1st pass: 3255.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744133 -8.56D+01 2.49D-08 2.42D-12 3255.9 + d= 0,ls=0.0,diis 2 -76.4264744133 -1.56D-13 5.73D-09 1.43D-12 3256.4 + + + Total DFT energy = -76.426474413307 + One electron energy = -123.034193328375 + Coulomb energy = 46.734545962814 + Exchange-Corr. energy = -9.292506536480 + Nuclear repulsion energy = 9.165679488734 + + Numeric. integr. density = 10.000000012055 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01775882 y = 2.82027544 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721267445786 -0.873782999313 0.000000000000 + -0.873782999313 2.641297620612 0.000000000000 + 0.000000000000 0.000000000000 6.362565066398 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123843 2.882089 0.000000 0.000450 0.008038 0.000000 + 2 H 1.539904 3.584860 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108212 1.074668 0.000000 0.000586 -0.008090 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3258.0 + Time prior to 1st pass: 3258.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902340 -8.56D+01 1.37D-07 2.97D-10 3261.6 + d= 0,ls=0.0,diis 2 -76.4265902340 1.63D-11 8.26D-08 4.90D-10 3265.1 + + + Total DFT energy = -76.426590233967 + One electron energy = -123.036059218807 + Coulomb energy = 46.736663671733 + Exchange-Corr. energy = -9.292874175626 + Nuclear repulsion energy = 9.165679488734 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01775882 y = 2.82027544 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721267445786 -0.873782999313 0.000000000000 + -0.873782999313 2.641297620612 0.000000000000 + 0.000000000000 0.000000000000 6.362565066398 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123843 2.882089 0.000000 0.000473 0.008021 0.000000 + 2 H 1.539904 3.584860 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108212 1.074668 0.000000 0.000580 -0.008019 -0.000000 + 4 bqO 0.107667 -2.629999 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777510 -3.267809 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777510 -3.267809 1.443234 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.40 | + ---------------------------------------- + | WALL | 0.01 | 8.40 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3279.9 + Time prior to 1st pass: 3279.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299945 -8.56D+01 2.60D-08 1.28D-12 3280.4 + d= 0,ls=0.0,diis 2 -76.4265299945 1.28D-13 8.13D-09 3.16D-13 3280.9 + + + Total DFT energy = -76.426529994480 + One electron energy = -123.077780250523 + Coulomb energy = 46.756288258702 + Exchange-Corr. energy = -9.295089607856 + Nuclear repulsion energy = 9.190051605197 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00860251 y = -2.70137955 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926648485570 -1.010628156402 0.000000000000 + -1.010628156402 5.601033063262 0.000000000000 + 0.000000000000 0.000000000000 2.130791317957 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107667 -2.629999 0.000000 0.000166 0.000120 0.000000 + 2 H -0.777510 -3.267809 -1.443234 -0.000083 -0.000060 -0.001222 + 3 H -0.777510 -3.267809 1.443234 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3282.6 + Time prior to 1st pass: 3282.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409661 -8.56D+01 5.22D-08 8.95D-12 3286.2 + d= 0,ls=0.0,diis 2 -76.4266409661 -1.42D-14 1.23D-08 1.14D-11 3289.7 + + + Total DFT energy = -76.426640966136 + One electron energy = -123.079329068550 + Coulomb energy = 46.758055480107 + Exchange-Corr. energy = -9.295418982889 + Nuclear repulsion energy = 9.190051605197 + + Numeric. integr. density = 10.000000013896 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00860251 y = -2.70137955 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926648485570 -1.010628156402 0.000000000000 + -1.010628156402 5.601033063262 0.000000000000 + 0.000000000000 0.000000000000 2.130791317957 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123843 2.882089 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539904 3.584860 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108212 1.074668 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107667 -2.629999 0.000000 0.000154 0.000117 0.000000 + 5 H -0.777510 -3.267809 -1.443234 -0.000080 -0.000078 -0.001215 + 6 H -0.777510 -3.267809 1.443234 -0.000080 -0.000078 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123843 2.882089 0.000000 0.000004 -0.000008 -0.000000 + 2 H 1.539904 3.584860 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108212 1.074668 0.000000 -0.000003 0.000011 0.000000 + 4 O 0.107667 -2.629999 0.000000 0.000002 -0.000012 -0.000000 + 5 H -0.777510 -3.267809 -1.443234 -0.000001 0.000005 -0.000002 + 6 H -0.777510 -3.267809 1.443234 -0.000001 0.000005 0.000002 + + + + BSSE error = 0.000115820660 + Supermolecular energy = -152.860112640774 + Corrected energy = -152.859996820113 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -152.85999682 3.5D-09 0.00001 0.00000 0.00004 0.00007 3304.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96043 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.67538 -0.00000 + 7 Bend 2 1 3 105.58314 0.00000 + 8 Bend 3 4 5 110.64679 -0.00000 + 9 Bend 3 4 6 110.64679 -0.00000 + 10 Bend 5 4 6 105.82434 0.00000 + 11 Torsion 1 3 4 5 58.48071 -0.00000 + 12 Torsion 1 3 4 6 -58.48071 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3304.4 + Time prior to 1st pass: 3304.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126355 -1.89D+02 9.54D-07 2.28D-08 3306.6 + d= 0,ls=0.0,diis 2 -152.8601126379 -2.43D-09 3.97D-07 1.11D-09 3308.7 + d= 0,ls=0.0,diis 3 -152.8601126379 -8.98D-12 1.35D-07 1.28D-09 3310.9 + + + Total DFT energy = -152.860112637898 + One electron energy = -282.596217335744 + Coulomb energy = 111.746032066734 + Exchange-Corr. energy = -18.599708416831 + Nuclear repulsion energy = 36.589781047944 + + Numeric. integr. density = 19.999999998613 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00459747 y = 0.05949559 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207065537072 -0.576753913904 0.000000000000 + -0.576753913904 8.248344744623 0.000000000000 + 0.000000000000 0.000000000000 283.058520711088 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552783 1.52516332 0.00000000 + 2 H 1.0000 0.81490647 1.89701368 0.00000000 + 3 H 1.0000 0.05722824 0.56871163 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05694326 -1.39170258 0.00000000 + 2 H 1.0000 -0.41142293 -1.72928509 -0.76372644 + 3 H 1.0000 -0.41142293 -1.72928509 0.76372644 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3310.9 + Time prior to 1st pass: 3310.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147684 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744076 -8.56D+01 4.29D-07 3.93D-09 3311.4 + d= 0,ls=0.0,diis 2 -76.4264744081 -4.34D-10 7.26D-08 5.55D-11 3311.9 + + + Total DFT energy = -76.426474408057 + One electron energy = -123.034190556450 + Coulomb energy = 46.734545186136 + Exchange-Corr. energy = -9.292506454084 + Nuclear repulsion energy = 9.165677416342 + + Numeric. integr. density = 10.000000012400 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01774803 y = 2.82032254 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721189118312 -0.873827312000 0.000000000000 + -0.873827312000 2.641378584182 0.000000000000 + 0.000000000000 0.000000000000 6.362567702494 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3312.0 + Time prior to 1st pass: 3312.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147684 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902289 -8.56D+01 5.31D-07 4.89D-09 3315.6 + d= 0,ls=0.0,diis 2 -76.4265902294 -4.94D-10 1.55D-07 2.20D-10 3319.1 + + + Total DFT energy = -76.426590229388 + One electron energy = -123.036035085081 + Coulomb energy = 46.736638500531 + Exchange-Corr. energy = -9.292871061180 + Nuclear repulsion energy = 9.165677416342 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01774803 y = 2.82032254 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721189118312 -0.873827312000 0.000000000000 + -0.873827312000 2.641378584182 0.000000000000 + 0.000000000000 0.000000000000 6.362567702494 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3319.1 + Time prior to 1st pass: 3319.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299929 -8.56D+01 1.25D-06 1.77D-08 3319.7 + d= 0,ls=0.0,diis 2 -76.4265299947 -1.83D-09 1.53D-07 2.98D-10 3320.2 + d= 0,ls=0.0,diis 3 -76.4265299948 -4.14D-11 7.34D-08 1.08D-11 3320.7 + + + Total DFT energy = -76.426529994786 + One electron energy = -123.077781684441 + Coulomb energy = 46.756286848602 + Exchange-Corr. energy = -9.295089427443 + Nuclear repulsion energy = 9.190054268495 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00855309 y = -2.70133135 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926940903769 -1.010724623985 0.000000000000 + -1.010724623985 5.600736766874 0.000000000000 + 0.000000000000 0.000000000000 2.130788100036 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3320.7 + Time prior to 1st pass: 3320.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409594 -8.56D+01 8.60D-07 1.81D-08 3324.3 + d= 0,ls=0.0,diis 2 -76.4266409614 -1.96D-09 3.61D-07 7.96D-10 3327.8 + d= 0,ls=0.0,diis 3 -76.4266409614 -1.61D-11 1.18D-07 8.62D-10 3331.3 + + + Total DFT energy = -76.426640961416 + One electron energy = -123.079387661135 + Coulomb energy = 46.758119165460 + Exchange-Corr. energy = -9.295426734237 + Nuclear repulsion energy = 9.190054268495 + + Numeric. integr. density = 10.000000013898 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00855309 y = -2.70133135 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926940903769 -1.010724623985 0.000000000000 + -1.010724623985 5.600736766874 0.000000000000 + 0.000000000000 0.000000000000 2.130788100036 + + BSSE error = 0.000115821332 + Supermolecular energy = -152.860112637898 + Corrected energy = -152.859996816567 + + Line search: + step= 1.00 grad=-1.3D-09 hess= 4.9D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552783 1.52516332 0.00000000 + 2 H 1.0000 0.81490647 1.89701368 0.00000000 + 3 H 1.0000 0.05722824 0.56871163 0.00000000 + 4 O 8.0000 0.05694326 -1.39170258 0.00000000 + 5 H 1.0000 -0.41142293 -1.72928509 -0.76372644 + 6 H 1.0000 -0.41142293 -1.72928509 0.76372644 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897810479 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0366374938 0.1414291186 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3331.4 + Time prior to 1st pass: 3331.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126380 -1.89D+02 4.82D-08 1.01D-11 3333.6 + d= 0,ls=0.0,diis 2 -152.8601126380 -3.24D-11 1.15D-08 1.34D-11 3335.7 + + + Total DFT energy = -152.860112638003 + One electron energy = -282.596181871366 + Coulomb energy = 111.745992007619 + Exchange-Corr. energy = -18.599703822201 + Nuclear repulsion energy = 36.589781047944 + + Numeric. integr. density = 19.999999998613 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00459747 y = 0.05949559 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207065537072 -0.576753913904 0.000000000000 + -0.576753913904 8.248344744623 0.000000000000 + 0.000000000000 0.000000000000 283.058520711088 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123830 2.882141 0.000000 0.000025 -0.000014 0.000000 + 2 H 1.539950 3.584836 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108146 1.074709 0.000000 -0.000010 0.000102 0.000000 + 4 O 0.107607 -2.629937 0.000000 -0.000014 -0.000068 0.000000 + 5 H -0.777477 -3.267875 -1.443234 0.000002 -0.000018 0.000006 + 6 H -0.777477 -3.267875 1.443234 0.000002 -0.000018 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 5.99 | + ---------------------------------------- + | WALL | 0.01 | 5.99 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552783 1.52516332 0.00000000 + 2 H 1.0000 0.81490647 1.89701368 0.00000000 + 3 H 1.0000 0.05722824 0.56871163 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05694326 -1.39170258 0.00000000 + 2 H 1.0000 -0.41142293 -1.72928509 -0.76372644 + 3 H 1.0000 -0.41142293 -1.72928509 0.76372644 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3344.9 + Time prior to 1st pass: 3344.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744081 -8.56D+01 2.35D-08 2.09D-12 3345.5 + d= 0,ls=0.0,diis 2 -76.4264744081 -3.98D-13 5.17D-09 1.15D-12 3346.0 + + + Total DFT energy = -76.426474408066 + One electron energy = -123.034189730078 + Coulomb energy = 46.734544250700 + Exchange-Corr. energy = -9.292506345030 + Nuclear repulsion energy = 9.165677416342 + + Numeric. integr. density = 10.000000012399 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01774803 y = 2.82032254 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721189118312 -0.873827312000 0.000000000000 + -0.873827312000 2.641378584182 0.000000000000 + 0.000000000000 0.000000000000 6.362567702494 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123830 2.882141 0.000000 0.000450 0.008038 0.000000 + 2 H 1.539950 3.584836 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108146 1.074709 0.000000 0.000585 -0.008091 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3347.6 + Time prior to 1st pass: 3347.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902294 -8.56D+01 1.31D-07 2.73D-10 3351.2 + d= 0,ls=0.0,diis 2 -76.4265902294 1.49D-11 7.93D-08 4.51D-10 3354.7 + + + Total DFT energy = -76.426590229375 + One electron energy = -123.036053516171 + Coulomb energy = 46.736659563387 + Exchange-Corr. energy = -9.292873692932 + Nuclear repulsion energy = 9.165677416342 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01774803 y = 2.82032254 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721189118312 -0.873827312000 0.000000000000 + -0.873827312000 2.641378584182 0.000000000000 + 0.000000000000 0.000000000000 6.362567702494 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123830 2.882141 0.000000 0.000474 0.008021 0.000000 + 2 H 1.539950 3.584836 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108146 1.074709 0.000000 0.000580 -0.008020 -0.000000 + 4 bqO 0.107607 -2.629937 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777477 -3.267875 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777477 -3.267875 1.443234 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.42 | + ---------------------------------------- + | WALL | 0.01 | 8.42 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3369.3 + Time prior to 1st pass: 3369.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299948 -8.56D+01 2.67D-08 2.19D-12 3369.9 + d= 0,ls=0.0,diis 2 -76.4265299948 -2.98D-13 8.22D-09 2.03D-12 3370.4 + + + Total DFT energy = -76.426529994788 + One electron energy = -123.077781034768 + Coulomb energy = 46.756286108974 + Exchange-Corr. energy = -9.295089337489 + Nuclear repulsion energy = 9.190054268495 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00855309 y = -2.70133135 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926940903769 -1.010724623985 0.000000000000 + -1.010724623985 5.600736766874 0.000000000000 + 0.000000000000 0.000000000000 2.130788100036 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107607 -2.629937 0.000000 0.000166 0.000119 0.000000 + 2 H -0.777477 -3.267875 -1.443234 -0.000083 -0.000060 -0.001222 + 3 H -0.777477 -3.267875 1.443234 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3372.0 + Time prior to 1st pass: 3372.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409615 -8.56D+01 4.98D-08 8.17D-12 3375.7 + d= 0,ls=0.0,diis 2 -76.4266409615 -4.41D-13 1.18D-08 1.05D-11 3379.1 + + + Total DFT energy = -76.426640961486 + One electron energy = -123.079333432067 + Coulomb energy = 46.758057403146 + Exchange-Corr. energy = -9.295419201059 + Nuclear repulsion energy = 9.190054268495 + + Numeric. integr. density = 10.000000013898 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00855309 y = -2.70133135 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.926940903769 -1.010724623985 0.000000000000 + -1.010724623985 5.600736766874 0.000000000000 + 0.000000000000 0.000000000000 2.130788100036 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123830 2.882141 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539950 3.584836 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108146 1.074709 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107607 -2.629937 0.000000 0.000154 0.000116 0.000000 + 5 H -0.777477 -3.267875 -1.443234 -0.000080 -0.000078 -0.001215 + 6 H -0.777477 -3.267875 1.443234 -0.000080 -0.000078 0.001215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.56 | + ---------------------------------------- + | WALL | 0.01 | 8.56 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123830 2.882141 0.000000 0.000003 -0.000007 -0.000000 + 2 H 1.539950 3.584836 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108146 1.074709 0.000000 -0.000003 0.000010 0.000000 + 4 O 0.107607 -2.629937 0.000000 0.000002 -0.000012 -0.000000 + 5 H -0.777477 -3.267875 -1.443234 -0.000001 0.000005 -0.000002 + 6 H -0.777477 -3.267875 1.443234 -0.000001 0.000005 0.000002 + + + + BSSE error = 0.000115821309 + Supermolecular energy = -152.860112638003 + Corrected energy = -152.859996816694 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -152.85999682 3.4D-09 0.00001 0.00000 0.00004 0.00007 3393.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96041 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.67801 -0.00000 + 7 Bend 2 1 3 105.58305 0.00000 + 8 Bend 3 4 5 110.65108 -0.00000 + 9 Bend 3 4 6 110.65108 -0.00000 + 10 Bend 5 4 6 105.82438 0.00000 + 11 Torsion 1 3 4 5 58.48337 -0.00000 + 12 Torsion 1 3 4 6 -58.48337 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3393.9 + Time prior to 1st pass: 3393.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147664 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126331 -1.89D+02 9.01D-07 2.03D-08 3396.1 + d= 0,ls=0.0,diis 2 -152.8601126352 -2.15D-09 3.76D-07 9.96D-10 3398.3 + d= 0,ls=0.0,diis 3 -152.8601126353 -8.84D-12 1.28D-07 1.14D-09 3400.4 + + + Total DFT energy = -152.860112635253 + One electron energy = -282.596227587631 + Coulomb energy = 111.746042045187 + Exchange-Corr. energy = -18.599708276826 + Nuclear repulsion energy = 36.589781184017 + + Numeric. integr. density = 19.999999998618 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00461564 y = 0.05954058 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207112452780 -0.579700989698 0.000000000000 + -0.579700989698 8.248117431152 0.000000000000 + 0.000000000000 0.000000000000 283.058337033736 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552114 1.52518915 0.00000000 + 2 H 1.0000 0.81492926 1.89700147 0.00000000 + 3 H 1.0000 0.05719507 0.56873186 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05691346 -1.39167119 0.00000000 + 2 H 1.0000 -0.41140619 -1.72931770 -0.76372659 + 3 H 1.0000 -0.41140619 -1.72931770 0.76372659 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3400.4 + Time prior to 1st pass: 3400.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147644 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744016 -8.56D+01 4.05D-07 3.51D-09 3401.0 + d= 0,ls=0.0,diis 2 -76.4264744020 -3.87D-10 6.86D-08 4.97D-11 3401.5 + + + Total DFT energy = -76.426474401963 + One electron energy = -123.034186316484 + Coulomb energy = 46.734542974406 + Exchange-Corr. energy = -9.292506201343 + Nuclear repulsion energy = 9.165675141457 + + Numeric. integr. density = 10.000000012265 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01773791 y = 2.82036674 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721115587304 -0.873869068810 0.000000000000 + -0.873869068810 2.641455049930 0.000000000000 + 0.000000000000 0.000000000000 6.362570637234 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3401.5 + Time prior to 1st pass: 3401.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147644 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902236 -8.56D+01 4.99D-07 4.36D-09 3405.1 + d= 0,ls=0.0,diis 2 -76.4265902240 -4.40D-10 1.46D-07 1.95D-10 3408.6 + + + Total DFT energy = -76.426590223996 + One electron energy = -123.036029276620 + Coulomb energy = 46.736634506956 + Exchange-Corr. energy = -9.292870595789 + Nuclear repulsion energy = 9.165675141457 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01773791 y = 2.82036674 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721115587304 -0.873869068810 0.000000000000 + -0.873869068810 2.641455049930 0.000000000000 + 0.000000000000 0.000000000000 6.362570637234 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3408.7 + Time prior to 1st pass: 3408.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299925 -8.56D+01 1.18D-06 1.58D-08 3409.2 + d= 0,ls=0.0,diis 2 -76.4265299942 -1.63D-09 1.44D-07 2.65D-10 3409.7 + d= 0,ls=0.0,diis 3 -76.4265299942 -3.68D-11 6.93D-08 8.73D-12 3410.2 + + + Total DFT energy = -76.426529994205 + One electron energy = -123.077785876013 + Coulomb energy = 46.756290906665 + Exchange-Corr. energy = -9.295089913966 + Nuclear repulsion energy = 9.190054889108 + + Numeric. integr. density = 10.000000012908 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00850663 y = -2.70128557 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927218817794 -1.010815816892 0.000000000000 + -1.010815816892 5.600459764132 0.000000000000 + 0.000000000000 0.000000000000 2.130785731730 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3410.3 + Time prior to 1st pass: 3410.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409544 -8.56D+01 8.12D-07 1.61D-08 3413.9 + d= 0,ls=0.0,diis 2 -76.4266409562 -1.74D-09 3.43D-07 7.16D-10 3417.4 + d= 0,ls=0.0,diis 3 -76.4266409562 -1.29D-11 1.12D-07 7.78D-10 3420.9 + + + Total DFT energy = -76.426640956193 + One electron energy = -123.079385700953 + Coulomb energy = 46.758116215957 + Exchange-Corr. energy = -9.295426360304 + Nuclear repulsion energy = 9.190054889108 + + Numeric. integr. density = 10.000000013902 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00850663 y = -2.70128557 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927218817794 -1.010815816892 0.000000000000 + -1.010815816892 5.600459764132 0.000000000000 + 0.000000000000 0.000000000000 2.130785731730 + + BSSE error = 0.000115822033 + Supermolecular energy = -152.860112635253 + Corrected energy = -152.859996813220 + + Line search: + step= 1.00 grad=-1.2D-09 hess= 4.7D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552114 1.52518915 0.00000000 + 2 H 1.0000 0.81492926 1.89700147 0.00000000 + 3 H 1.0000 0.05719507 0.56873186 0.00000000 + 4 O 8.0000 0.05691346 -1.39167119 0.00000000 + 5 H 1.0000 -0.41140619 -1.72931770 -0.76372659 + 6 H 1.0000 -0.41140619 -1.72931770 0.76372659 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897811840 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0369431771 0.1421859816 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3421.0 + Time prior to 1st pass: 3421.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126353 -1.89D+02 4.54D-08 8.92D-12 3423.2 + d= 0,ls=0.0,diis 2 -152.8601126353 -9.52D-12 1.08D-08 1.18D-11 3425.4 + + + Total DFT energy = -152.860112635346 + One electron energy = -282.596193507196 + Coulomb energy = 111.746003544859 + Exchange-Corr. energy = -18.599703857026 + Nuclear repulsion energy = 36.589781184017 + + Numeric. integr. density = 19.999999998618 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00461564 y = 0.05954058 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207112452780 -0.579700989698 0.000000000000 + -0.579700989698 8.248117431152 0.000000000000 + 0.000000000000 0.000000000000 283.058337033736 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123817 2.882190 0.000000 0.000025 -0.000013 0.000000 + 2 H 1.539993 3.584813 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108083 1.074747 0.000000 -0.000010 0.000102 0.000000 + 4 O 0.107551 -2.629877 0.000000 -0.000014 -0.000067 0.000000 + 5 H -0.777445 -3.267937 -1.443234 0.000002 -0.000019 0.000006 + 6 H -0.777445 -3.267937 1.443234 0.000002 -0.000019 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.02 | + ---------------------------------------- + | WALL | 0.01 | 6.02 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06552114 1.52518915 0.00000000 + 2 H 1.0000 0.81492926 1.89700147 0.00000000 + 3 H 1.0000 0.05719507 0.56873186 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05691346 -1.39167119 0.00000000 + 2 H 1.0000 -0.41140619 -1.72931770 -0.76372659 + 3 H 1.0000 -0.41140619 -1.72931770 0.76372659 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3434.5 + Time prior to 1st pass: 3434.5 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264744020 -8.56D+01 2.25D-08 1.97D-12 3435.1 + d= 0,ls=0.0,diis 2 -76.4264744020 -4.26D-13 5.17D-09 1.17D-12 3435.6 + + + Total DFT energy = -76.426474401972 + One electron energy = -123.034185461723 + Coulomb energy = 46.734542006557 + Exchange-Corr. energy = -9.292506088262 + Nuclear repulsion energy = 9.165675141457 + + Numeric. integr. density = 10.000000012265 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01773791 y = 2.82036674 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721115587304 -0.873869068810 0.000000000000 + -0.873869068810 2.641455049930 0.000000000000 + 0.000000000000 0.000000000000 6.362570637234 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123817 2.882190 0.000000 0.000450 0.008039 -0.000000 + 2 H 1.539993 3.584813 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108083 1.074747 0.000000 0.000585 -0.008091 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3437.2 + Time prior to 1st pass: 3437.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902240 -8.56D+01 1.23D-07 2.41D-10 3440.8 + d= 0,ls=0.0,diis 2 -76.4265902240 1.19D-11 7.44D-08 3.98D-10 3444.3 + + + Total DFT energy = -76.426590223986 + One electron energy = -123.036046621184 + Coulomb energy = 46.736654328388 + Exchange-Corr. energy = -9.292873072647 + Nuclear repulsion energy = 9.165675141457 + + Numeric. integr. density = 10.000000013487 + + Total iterative time = 7.2s + + + + center of mass + -------------- + x = -0.01773791 y = 2.82036674 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721115587304 -0.873869068810 0.000000000000 + -0.873869068810 2.641455049930 0.000000000000 + 0.000000000000 0.000000000000 6.362570637234 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123817 2.882190 0.000000 0.000474 0.008022 0.000000 + 2 H 1.539993 3.584813 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108083 1.074747 0.000000 0.000580 -0.008020 -0.000000 + 4 bqO 0.107551 -2.629877 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777445 -3.267937 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777445 -3.267937 1.443234 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.43 | + ---------------------------------------- + | WALL | 0.01 | 8.43 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3459.0 + Time prior to 1st pass: 3459.0 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299942 -8.56D+01 2.33D-08 1.02D-12 3459.6 + d= 0,ls=0.0,diis 2 -76.4265299942 -2.27D-13 7.28D-09 2.54D-13 3460.1 + + + Total DFT energy = -76.426529994210 + One electron energy = -123.077786106560 + Coulomb energy = 46.756291169076 + Exchange-Corr. energy = -9.295089945834 + Nuclear repulsion energy = 9.190054889108 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00850663 y = -2.70128557 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927218817794 -1.010815816892 0.000000000000 + -1.010815816892 5.600459764132 0.000000000000 + 0.000000000000 0.000000000000 2.130785731730 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107551 -2.629877 0.000000 0.000165 0.000119 0.000000 + 2 H -0.777445 -3.267937 -1.443234 -0.000083 -0.000060 -0.001222 + 3 H -0.777445 -3.267937 1.443234 -0.000083 -0.000060 0.001222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3461.7 + Time prior to 1st pass: 3461.7 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409563 -8.56D+01 4.68D-08 7.19D-12 3465.3 + d= 0,ls=0.0,diis 2 -76.4266409563 7.39D-13 1.10D-08 9.19D-12 3468.8 + + + Total DFT energy = -76.426640956257 + One electron energy = -123.079334075102 + Coulomb energy = 46.758057418473 + Exchange-Corr. energy = -9.295419188736 + Nuclear repulsion energy = 9.190054889108 + + Numeric. integr. density = 10.000000013902 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00850663 y = -2.70128557 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927218817794 -1.010815816892 0.000000000000 + -1.010815816892 5.600459764132 0.000000000000 + 0.000000000000 0.000000000000 2.130785731730 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123817 2.882190 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.539993 3.584813 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108083 1.074747 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107551 -2.629877 0.000000 0.000154 0.000116 0.000000 + 5 H -0.777445 -3.267937 -1.443234 -0.000080 -0.000078 -0.001214 + 6 H -0.777445 -3.267937 1.443234 -0.000080 -0.000078 0.001214 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.54 | + ---------------------------------------- + | WALL | 0.01 | 8.54 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123817 2.882190 0.000000 0.000003 -0.000007 -0.000000 + 2 H 1.539993 3.584813 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108083 1.074747 0.000000 -0.000003 0.000010 0.000000 + 4 O 0.107551 -2.629877 0.000000 0.000002 -0.000011 -0.000000 + 5 H -0.777445 -3.267937 -1.443234 -0.000001 0.000004 -0.000002 + 6 H -0.777445 -3.267937 1.443234 -0.000001 0.000004 0.000002 + + + + BSSE error = 0.000115822014 + Supermolecular energy = -152.860112635346 + Corrected energy = -152.859996813332 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -152.85999681 3.4D-09 0.00001 0.00000 0.00004 0.00006 3483.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96040 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.68050 -0.00000 + 7 Bend 2 1 3 105.58296 0.00000 + 8 Bend 3 4 5 110.65512 -0.00000 + 9 Bend 3 4 6 110.65512 -0.00000 + 10 Bend 5 4 6 105.82442 0.00000 + 11 Torsion 1 3 4 5 58.48588 -0.00000 + 12 Torsion 1 3 4 6 -58.48588 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3483.6 + Time prior to 1st pass: 3483.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147633 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126306 -1.89D+02 8.56D-07 1.84D-08 3485.8 + d= 0,ls=0.0,diis 2 -152.8601126326 -1.96D-09 3.55D-07 8.92D-10 3488.0 + d= 0,ls=0.0,diis 3 -152.8601126326 -8.47D-12 1.21D-07 1.02D-09 3490.2 + + + Total DFT energy = -152.860112632583 + One electron energy = -282.596235922437 + Coulomb energy = 111.746049961142 + Exchange-Corr. energy = -18.599708176441 + Nuclear repulsion energy = 36.589781505153 + + Numeric. integr. density = 19.999999998613 + + Total iterative time = 6.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00463288 y = 0.05958332 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207210724905 -0.582501198585 0.000000000000 + -0.582501198585 8.247899907192 0.000000000000 + 0.000000000000 0.000000000000 283.058218446788 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06551477 1.52521385 0.00000000 + 2 H 1.0000 0.81495104 1.89698980 0.00000000 + 3 H 1.0000 0.05716334 0.56875127 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05688516 -1.39164154 0.00000000 + 2 H 1.0000 -0.41139025 -1.72934876 -0.76372656 + 3 H 1.0000 -0.41139025 -1.72934876 0.76372656 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3490.2 + Time prior to 1st pass: 3490.2 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147613 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264743968 -8.56D+01 3.88D-07 3.21D-09 3490.7 + d= 0,ls=0.0,diis 2 -76.4264743971 -3.54D-10 6.56D-08 4.53D-11 3491.2 + + + Total DFT energy = -76.426474397139 + One electron energy = -123.034182944978 + Coulomb energy = 46.734541295473 + Exchange-Corr. energy = -9.292506012747 + Nuclear repulsion energy = 9.165673265113 + + Numeric. integr. density = 10.000000012109 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01772826 y = 2.82040901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721044841245 -0.873909031464 0.000000000000 + -0.873909031464 2.641528180780 0.000000000000 + 0.000000000000 0.000000000000 6.362573022025 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3491.3 + Time prior to 1st pass: 3491.3 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147613 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902194 -8.56D+01 4.76D-07 3.98D-09 3494.9 + d= 0,ls=0.0,diis 2 -76.4265902198 -4.03D-10 1.39D-07 1.79D-10 3498.4 + + + Total DFT energy = -76.426590219806 + One electron energy = -123.036024829559 + Coulomb energy = 46.736631606169 + Exchange-Corr. energy = -9.292870261528 + Nuclear repulsion energy = 9.165673265113 + + Numeric. integr. density = 10.000000013489 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01772826 y = 2.82040901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721044841245 -0.873909031464 0.000000000000 + -0.873909031464 2.641528180780 0.000000000000 + 0.000000000000 0.000000000000 6.362573022025 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3498.4 + Time prior to 1st pass: 3498.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299930 -8.56D+01 1.12D-06 1.42D-08 3499.0 + d= 0,ls=0.0,diis 2 -76.4265299944 -1.46D-09 1.37D-07 2.39D-10 3499.5 + d= 0,ls=0.0,diis 3 -76.4265299945 -3.26D-11 6.57D-08 8.67D-12 3500.0 + + + Total DFT energy = -76.426529994471 + One electron energy = -123.077787376345 + Coulomb energy = 46.756289898572 + Exchange-Corr. energy = -9.295089783457 + Nuclear repulsion energy = 9.190057266759 + + Numeric. integr. density = 10.000000012912 + + Total iterative time = 1.6s + + + + center of mass + -------------- + x = 0.00846250 y = -2.70124237 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927480579222 -1.010902038220 0.000000000000 + -1.010902038220 5.600194500591 0.000000000000 + 0.000000000000 0.000000000000 2.130782894504 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3500.1 + Time prior to 1st pass: 3500.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409504 -8.56D+01 7.70D-07 1.45D-08 3503.7 + d= 0,ls=0.0,diis 2 -76.4266409520 -1.57D-09 3.23D-07 6.37D-10 3507.2 + d= 0,ls=0.0,diis 3 -76.4266409520 -1.44D-11 1.05D-07 6.89D-10 3510.7 + + + Total DFT energy = -76.426640952025 + One electron energy = -123.079386445904 + Coulomb energy = 46.758114344647 + Exchange-Corr. energy = -9.295426117527 + Nuclear repulsion energy = 9.190057266759 + + Numeric. integr. density = 10.000000013903 + + Total iterative time = 10.6s + + + + center of mass + -------------- + x = 0.00846250 y = -2.70124237 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927480579222 -1.010902038220 0.000000000000 + -1.010902038220 5.600194500591 0.000000000000 + 0.000000000000 0.000000000000 2.130782894504 + + BSSE error = 0.000115822667 + Supermolecular energy = -152.860112632583 + Corrected energy = -152.859996809917 + + Line search: + step= 1.00 grad=-1.1D-09 hess= 4.5D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06551477 1.52521385 0.00000000 + 2 H 1.0000 0.81495104 1.89698980 0.00000000 + 3 H 1.0000 0.05716334 0.56875127 0.00000000 + 4 O 8.0000 0.05688516 -1.39164154 0.00000000 + 5 H 1.0000 -0.41139025 -1.72934876 -0.76372656 + 6 H 1.0000 -0.41139025 -1.72934876 0.76372656 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897815052 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0372332794 0.1429050285 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 3510.8 + Time prior to 1st pass: 3510.8 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 67 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.31 25309764 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126327 -1.89D+02 4.32D-08 8.09D-12 3513.0 + d= 0,ls=0.0,diis 2 -152.8601126327 1.25D-11 1.03D-08 1.08D-11 3515.1 + + + Total DFT energy = -152.860112632671 + One electron energy = -282.596204336818 + Coulomb energy = 111.746014285396 + Exchange-Corr. energy = -18.599704086402 + Nuclear repulsion energy = 36.589781505153 + + Numeric. integr. density = 19.999999998612 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00463288 y = 0.05958332 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207210724905 -0.582501198585 0.000000000000 + -0.582501198585 8.247899907192 0.000000000000 + 0.000000000000 0.000000000000 283.058218446788 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123805 2.882236 0.000000 0.000025 -0.000013 0.000000 + 2 H 1.540034 3.584791 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108023 1.074784 0.000000 -0.000009 0.000101 0.000000 + 4 O 0.107497 -2.629821 0.000000 -0.000014 -0.000067 0.000000 + 5 H -0.777415 -3.267995 -1.443234 0.000002 -0.000019 0.000006 + 6 H -0.777415 -3.267995 1.443234 0.000002 -0.000019 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 6.03 | + ---------------------------------------- + | WALL | 0.01 | 6.03 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06551477 1.52521385 0.00000000 + 2 H 1.0000 0.81495104 1.89698980 0.00000000 + 3 H 1.0000 0.05716334 0.56875127 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05688516 -1.39164154 0.00000000 + 2 H 1.0000 -0.41139025 -1.72934876 -0.76372656 + 3 H 1.0000 -0.41139025 -1.72934876 0.76372656 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3524.4 + Time prior to 1st pass: 3524.4 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264743971 -8.56D+01 2.13D-08 1.71D-12 3524.9 + d= 0,ls=0.0,diis 2 -76.4264743971 -4.26D-13 4.67D-09 9.37D-13 3525.4 + + + Total DFT energy = -76.426474397146 + One electron energy = -123.034182198225 + Coulomb energy = 46.734540450186 + Exchange-Corr. energy = -9.292505914221 + Nuclear repulsion energy = 9.165673265113 + + Numeric. integr. density = 10.000000012109 + + Total iterative time = 1.0s + + + + center of mass + -------------- + x = -0.01772826 y = 2.82040901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721044841245 -0.873909031464 0.000000000000 + -0.873909031464 2.641528180780 0.000000000000 + 0.000000000000 0.000000000000 6.362573022025 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123805 2.882236 0.000000 0.000450 0.008039 -0.000000 + 2 H 1.540034 3.584791 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108023 1.074784 0.000000 0.000585 -0.008091 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3527.1 + Time prior to 1st pass: 3527.1 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902198 -8.56D+01 1.18D-07 2.22D-10 3530.7 + d= 0,ls=0.0,diis 2 -76.4265902198 1.03D-11 7.14D-08 3.66D-10 3534.2 + + + Total DFT energy = -76.426590219796 + One electron energy = -123.036041445670 + Coulomb energy = 46.736650594755 + Exchange-Corr. energy = -9.292872633994 + Nuclear repulsion energy = 9.165673265113 + + Numeric. integr. density = 10.000000013489 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = -0.01772826 y = 2.82040901 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.721044841245 -0.873909031464 0.000000000000 + -0.873909031464 2.641528180780 0.000000000000 + 0.000000000000 0.000000000000 6.362573022025 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123805 2.882236 0.000000 0.000474 0.008022 0.000000 + 2 H 1.540034 3.584791 0.000000 -0.001050 0.000060 -0.000000 + 3 H 0.108023 1.074784 0.000000 0.000580 -0.008020 -0.000000 + 4 bqO 0.107497 -2.629821 0.000000 -0.000004 -0.000053 -0.000000 + 5 bqH -0.777415 -3.267995 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777415 -3.267995 1.443234 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.41 | + ---------------------------------------- + | WALL | 0.01 | 8.41 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3548.9 + Time prior to 1st pass: 3548.9 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 41 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.71 25707044 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299945 -8.56D+01 2.39D-08 1.75D-12 3549.4 + d= 0,ls=0.0,diis 2 -76.4265299945 -3.98D-13 7.35D-09 1.63D-12 3549.9 + + + Total DFT energy = -76.426529994470 + One electron energy = -123.077786794750 + Coulomb energy = 46.756289236450 + Exchange-Corr. energy = -9.295089702929 + Nuclear repulsion energy = 9.190057266759 + + Numeric. integr. density = 10.000000012907 + + Total iterative time = 1.1s + + + + center of mass + -------------- + x = 0.00846250 y = -2.70124237 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927480579222 -1.010902038220 0.000000000000 + -1.010902038220 5.600194500591 0.000000000000 + 0.000000000000 0.000000000000 2.130782894504 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107497 -2.629821 0.000000 0.000165 0.000119 0.000000 + 2 H -0.777415 -3.267995 -1.443234 -0.000083 -0.000060 -0.001221 + 3 H -0.777415 -3.267995 1.443234 -0.000083 -0.000060 0.001221 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.63 | + ---------------------------------------- + | WALL | 0.00 | 0.63 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3551.6 + Time prior to 1st pass: 3551.6 + Local filesystem for scratch_dir + + Grid_pts file = ./w2_mbk.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 80 Max. recs in file = 3147593 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.23 25225236 + Stack Space remaining (MW): 26.21 26213308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409521 -8.56D+01 4.46D-08 6.57D-12 3555.2 + d= 0,ls=0.0,diis 2 -76.4266409521 -9.09D-13 1.06D-08 8.42D-12 3558.6 + + + Total DFT energy = -76.426640952080 + One electron energy = -123.079337966834 + Coulomb energy = 46.758059131088 + Exchange-Corr. energy = -9.295419383094 + Nuclear repulsion energy = 9.190057266759 + + Numeric. integr. density = 10.000000013903 + + Total iterative time = 7.1s + + + + center of mass + -------------- + x = 0.00846250 y = -2.70124237 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927480579222 -1.010902038220 0.000000000000 + -1.010902038220 5.600194500591 0.000000000000 + 0.000000000000 0.000000000000 2.130782894504 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123805 2.882236 0.000000 -0.000002 0.000011 -0.000000 + 2 bqH 1.540034 3.584791 0.000000 0.000010 0.000008 -0.000000 + 3 bqH 0.108023 1.074784 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107497 -2.629821 0.000000 0.000153 0.000116 0.000000 + 5 H -0.777415 -3.267995 -1.443234 -0.000080 -0.000078 -0.001214 + 6 H -0.777415 -3.267995 1.443234 -0.000080 -0.000078 0.001214 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 8.52 | + ---------------------------------------- + | WALL | 0.01 | 8.52 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123805 2.882236 0.000000 0.000003 -0.000007 -0.000000 + 2 H 1.540034 3.584791 0.000000 -0.000000 -0.000000 0.000000 + 3 H 0.108023 1.074784 0.000000 -0.000003 0.000009 0.000000 + 4 O 0.107497 -2.629821 0.000000 0.000002 -0.000011 -0.000000 + 5 H -0.777415 -3.267995 -1.443234 -0.000001 0.000004 -0.000002 + 6 H -0.777415 -3.267995 1.443234 -0.000001 0.000004 0.000002 + + + + BSSE error = 0.000115822649 + Supermolecular energy = -152.860112632671 + Corrected energy = -152.859996810021 + + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -152.85999681 3.3D-09 0.00001 0.00000 0.00004 0.00006 3573.3 ok ok ok ok @@ -152192,23 +106991,23 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96834 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77587 0.00000 - 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74748 0.00000 - 9 Bend 3 4 6 110.74748 0.00000 - 10 Bend 5 4 6 105.81861 -0.00000 - 11 Torsion 1 3 4 5 58.53928 0.00000 - 12 Torsion 1 3 4 6 -58.53928 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96039 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.68289 -0.00000 + 7 Bend 2 1 3 105.58288 0.00000 + 8 Bend 3 4 5 110.65896 -0.00000 + 9 Bend 3 4 6 110.65896 -0.00000 + 10 Bend 5 4 6 105.82446 0.00000 + 11 Torsion 1 3 4 5 58.48826 -0.00000 + 12 Torsion 1 3 4 6 -58.48826 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + ---------------------- Optimization converged @@ -152217,7 +107016,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 +@ 30 -152.85999681 3.3D-09 0.00001 0.00000 0.00004 0.00006 3573.3 ok ok ok ok @@ -152226,102 +107025,102 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00000 - 3 Stretch 3 4 1.96834 -0.00000 - 4 Stretch 4 5 0.95738 -0.00000 - 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77587 0.00000 - 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74748 0.00000 - 9 Bend 3 4 6 110.74748 0.00000 - 10 Bend 5 4 6 105.81861 -0.00000 - 11 Torsion 1 3 4 5 58.53928 0.00000 - 12 Torsion 1 3 4 6 -58.53928 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - - + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96039 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.68289 -0.00000 + 7 Bend 2 1 3 105.58288 0.00000 + 8 Bend 3 4 5 110.65896 -0.00000 + 9 Bend 3 4 6 110.65896 -0.00000 + 10 Bend 5 4 6 105.82446 0.00000 + 11 Torsion 1 3 4 5 58.48826 -0.00000 + 12 Torsion 1 3 4 6 -58.48826 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472681 1.52996812 0.00000000 - 2 H 1.0000 0.81654298 1.89987218 0.00000000 - 3 H 1.0000 0.05627146 0.57346634 0.00000000 - 4 O 8.0000 0.05577470 -1.39487366 0.00000000 - 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 - 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 - + 1 O 8.0000 -0.06551477 1.52521385 0.00000000 + 2 H 1.0000 0.81495104 1.89698980 0.00000000 + 3 H 1.0000 0.05716334 0.56875127 0.00000000 + 4 O 8.0000 0.05688516 -1.39164154 0.00000000 + 5 H 1.0000 -0.41139025 -1.72934876 -0.76372656 + 6 H 1.0000 -0.41139025 -1.72934876 0.76372656 + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 36.5394530650 + Effective nuclear repulsion energy (a.u.) 36.5897815052 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414993821 0.1630400080 0.0000000000 - + -0.0372332794 0.1429050285 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.95575 -0.00000 - 2 Stretch 1 3 0.96412 -0.00010 - 3 Stretch 3 4 1.96834 0.00419 - 4 Stretch 4 5 0.95738 -0.00002 - 5 Stretch 4 6 0.95738 -0.00002 - 6 Bend 1 3 4 172.77587 0.25122 - 7 Bend 2 1 3 105.56007 -0.00276 - 8 Bend 3 4 5 110.74748 0.39899 - 9 Bend 3 4 6 110.74748 0.39899 - 10 Bend 5 4 6 105.81861 0.00215 - 11 Torsion 1 3 4 5 58.53928 0.24458 - 12 Torsion 1 3 4 6 -58.53928 -0.24458 + 1 Stretch 1 2 0.95574 0.00000 + 2 Stretch 1 3 0.96430 -0.00010 + 3 Stretch 3 4 1.96039 0.00435 + 4 Stretch 4 5 0.95740 -0.00002 + 5 Stretch 4 6 0.95740 -0.00002 + 6 Bend 1 3 4 172.68289 0.23681 + 7 Bend 2 1 3 105.58288 -0.00254 + 8 Bend 3 4 5 110.65896 0.34058 + 9 Bend 3 4 6 110.65896 0.34058 + 10 Bend 5 4 6 105.82446 0.00046 + 11 Torsion 1 3 4 5 58.48826 0.20702 + 12 Torsion 1 3 4 6 -58.48826 -0.20702 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80611 | 0.95575 - 3 H | 1 O | 1.82193 | 0.96412 - 5 H | 4 O | 1.80919 | 0.95738 - 6 H | 4 O | 1.80919 | 0.95738 + 2 H | 1 O | 1.80609 | 0.95574 + 3 H | 1 O | 1.82226 | 0.96430 + 5 H | 4 O | 1.80922 | 0.95740 + 6 H | 4 O | 1.80922 | 0.95740 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -152333,7 +107132,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 105.56 + 2 H | 1 O | 3 H | 105.58 5 H | 4 O | 6 H | 105.82 ------------------------------------------------------------------------------ number of included internuclear angles: 2 @@ -152342,13 +107141,13 @@ task dft optimize - Task times cpu: 131.3s wall: 141.0s - - + Task times cpu: 2945.0s wall: 2945.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -152362,18 +107161,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 66 + maximum number of blocks 25 66 current total bytes 0 0 - maximum total bytes 75772440 58371000 - maximum total K-bytes 75773 58371 - maximum total M-bytes 76 59 - - + maximum total bytes 7912728 58777832 + maximum total K-bytes 7913 58778 + maximum total M-bytes 8 59 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -152399,27 +107198,28 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, - A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 198.6s wall: 215.1s + Total times cpu: 3573.3s wall: 3573.3s diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out index b13748de53..e4a06eecda 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out @@ -1,5 +1,6 @@ - argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw - + argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -41,26 +42,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2018 + + Copyright (c) 1994-2025 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -76,21 +77,21 @@ task dft property Job information --------------- - hostname = durian - program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem - date = Thu Sep 26 01:09:00 2019 + hostname = mica + program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem + date = Mon Jan 26 22:34:27 2026 - compiled = Wed_Sep_25_21:58:07_2019 - source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem - nwchem branch = Development - nwchem revision = f35be973 - ga revision = 5.7.0 + compiled = Mon_Jan_26_20:52:02_2026 + source = /data/edo/nwchem/nwchem_libstdcpp-error + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + ga revision = 5.9.2 use scalapack = T - input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw + input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw prefix = prop_uhf_ch3f. data base = ./prop_uhf_ch3f.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -98,27 +99,27 @@ task dft property Memory information ------------------ - heap = 208704542 doubles = 1592.3 Mbytes - stack = 208704539 doubles = 1592.3 Mbytes - global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) - total = 834818169 doubles = 6369.2 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f ---- @@ -131,15 +132,15 @@ task dft property auto-z ------ Looking for out-of-plane bends - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.63316667 @@ -147,14 +148,14 @@ task dft property 3 h 1.0000 0.72679386 0.72679386 0.98316667 4 h 1.0000 0.26602502 -0.99281888 0.98316667 5 h 1.0000 -0.99281888 0.26602502 0.98316667 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025709 @@ -162,27 +163,27 @@ task dft property ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.38300 @@ -195,8 +196,8 @@ task dft property 8 Bend 3 1 4 110.12944 9 Bend 3 1 5 110.12944 10 Bend 4 1 5 110.12944 - - + + XYZ format geometry ------------------- 5 @@ -206,7 +207,7 @@ task dft property h 0.72679386 0.72679386 0.98316667 h 0.26602502 -0.99281888 0.98316667 h -0.99281888 0.26602502 0.98316667 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -250,10 +251,10 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f - + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -266,23 +267,23 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -293,23 +294,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -317,11 +318,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -335,11 +336,11 @@ task dft property NWChem SCF Module ----------------- - - + + ch3f - - + + ao basis = "ao basis" functions = 35 @@ -364,14 +365,14 @@ task dft property - Forming initial guess at 0.1s - + Forming initial guess at 0.2s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -380,9 +381,9 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 + - - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -394,28 +395,41 @@ task dft property Integral*density screening: 1.000E-07 ---------------------------------------------- + Local filesystem for scratch_dir + + #quartets = 3.714D+04 #integrals = 1.527D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590441 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -139.0051721144 4.85D-01 1.39D-01 0.1 - 2 -139.0318853701 1.66D-01 3.68D-02 0.2 - 3 -139.0351202168 9.09D-03 2.15D-03 0.4 - 4 -139.0351342206 3.83D-05 8.65D-06 0.6 + 1 -139.0051758088 4.85D-01 1.39D-01 0.2 + 2 -139.0318892238 1.66D-01 3.68D-02 0.2 + 3 -139.0351242119 9.09D-03 2.15D-03 0.3 + 4 -139.0351382151 3.83D-05 8.65D-06 0.3 Final UHF results ------------------ - Total SCF energy = -139.035134220602 - One electron energy = -266.442689238856 - Two electron energy = 89.990152447353 + Total SCF energy = -139.035138215086 + One electron energy = -266.442684549634 + Two electron energy = 89.990143763647 Nuclear repulsion energy = 37.417402570901 Sz = 0.0000 Sz(Sz+1) = 0.0000 - S^2 = -0.0000 + S^2 = 0.0000 - Time for solution = 0.6s + Time for solution = 0.1s Final alpha eigenvalues @@ -441,7 +455,7 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + Final beta eigenvalues ---------------------- @@ -465,32 +479,32 @@ task dft property 17 0.6849 18 0.7617 19 0.7617 - + UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 - MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 + MO Center= 2.5D-11, 2.5D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.583259D+00 - MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 + + Vector 3 Occ=1.000000D+00 E=-1.583260D+00 + MO Center= 6.6D-09, 6.6D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.584292 2 F s 23 0.481393 2 F s + 19 0.584294 2 F s 23 0.481391 2 F s 15 -0.199779 2 F s - - Vector 4 Occ=1.000000D+00 E=-9.619483D-01 - MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 + + Vector 4 Occ=1.000000D+00 E=-9.619485D-01 + MO Center= 9.1D-09, 9.1D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.458290 1 C s 10 0.323898 1 C s - 23 -0.208991 2 F s 19 -0.170804 2 F s + 6 0.458291 1 C s 10 0.323892 1 C s + 23 -0.208988 2 F s 19 -0.170805 2 F s 2 -0.169340 1 C s - - Vector 5 Occ=1.000000D+00 E=-6.941597D-01 + + Vector 5 Occ=1.000000D+00 E=-6.941600D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -498,8 +512,8 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - - Vector 6 Occ=1.000000D+00 E=-6.941596D-01 + + Vector 6 Occ=1.000000D+00 E=-6.941599D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -507,148 +521,148 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - - Vector 7 Occ=1.000000D+00 E=-6.589155D-01 - MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 + + Vector 7 Occ=1.000000D+00 E=-6.589159D-01 + MO Center= -4.4D-07, -4.4D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - - Vector 8 Occ=1.000000D+00 E=-5.310416D-01 + + Vector 8 Occ=1.000000D+00 E=-5.310421D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.256383 3 H s 24 -0.233103 2 F px - 25 -0.233103 2 F py 20 -0.217866 2 F px - 21 -0.217866 2 F py 7 0.181596 1 C px - 8 0.181596 1 C py - - Vector 9 Occ=1.000000D+00 E=-5.310412D-01 + 28 0.256390 3 H s 24 -0.233102 2 F px + 25 -0.233102 2 F py 20 -0.217866 2 F px + 21 -0.217866 2 F py 7 0.181595 1 C px + 8 0.181595 1 C py + + Vector 9 Occ=1.000000D+00 E=-5.310417D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.233103 2 F px 25 -0.233103 2 F py - 31 -0.222035 4 H s 34 0.222035 5 H s + 24 0.233102 2 F px 25 -0.233102 2 F py + 31 -0.222041 4 H s 34 0.222041 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py - 7 -0.181596 1 C px 8 0.181596 1 C py - - Vector 10 Occ=0.000000D+00 E= 1.544870D-01 - MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 + 7 -0.181595 1 C px 8 0.181595 1 C py + + Vector 10 Occ=0.000000D+00 E= 1.544869D-01 + MO Center= 1.7D-06, 1.7D-06, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.052191 1 C s 29 -0.987350 3 H s - 32 -0.987349 4 H s 35 -0.987349 5 H s - 13 0.314903 1 C pz - - Vector 11 Occ=0.000000D+00 E= 2.153540D-01 + 10 2.052194 1 C s 29 -0.987352 3 H s + 32 -0.987348 4 H s 35 -0.987348 5 H s + 13 0.314902 1 C pz + + Vector 11 Occ=0.000000D+00 E= 2.153534D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796269 1 C px - 12 -0.796268 1 C py - - Vector 12 Occ=0.000000D+00 E= 2.153540D-01 + 29 2.185879 3 H s 32 -1.092941 4 H s + 35 -1.092941 5 H s 11 -0.796264 1 C px + 12 -0.796264 1 C py + + Vector 12 Occ=0.000000D+00 E= 2.153535D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.893022 4 H s 35 -1.893022 5 H s - 11 -0.796272 1 C px 12 0.796272 1 C py - - Vector 13 Occ=0.000000D+00 E= 2.616736D-01 - MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 + 32 1.893026 4 H s 35 -1.893026 5 H s + 11 -0.796268 1 C px 12 0.796268 1 C py + + Vector 13 Occ=0.000000D+00 E= 2.616733D-01 + MO Center= -8.5D-08, -8.5D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.333847 1 C pz 23 0.929381 2 F s - 26 0.480378 2 F pz 10 -0.403816 1 C s - 28 -0.175791 3 H s 31 -0.175790 4 H s - 34 -0.175790 5 H s 9 0.171379 1 C pz + 13 1.333848 1 C pz 23 0.929373 2 F s + 26 0.480374 2 F pz 10 -0.403788 1 C s + 28 -0.175804 3 H s 31 -0.175802 4 H s + 34 -0.175802 5 H s 9 0.171380 1 C pz 22 0.160501 2 F pz - - Vector 14 Occ=0.000000D+00 E= 4.525747D-01 + + Vector 14 Occ=0.000000D+00 E= 4.525632D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.263609 1 C px 12 -1.263609 1 C py - 31 -1.150560 4 H s 34 1.150560 5 H s - 24 -0.222770 2 F px 25 0.222770 2 F py - - Vector 15 Occ=0.000000D+00 E= 4.525775D-01 + 11 1.263593 1 C px 12 -1.263593 1 C py + 31 -1.150581 4 H s 34 1.150581 5 H s + 24 -0.222772 2 F px 25 0.222772 2 F py + + Vector 15 Occ=0.000000D+00 E= 4.525660D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.328557 3 H s 11 1.263611 1 C px - 12 1.263611 1 C py 31 0.664269 4 H s - 34 0.664269 5 H s 24 -0.222769 2 F px - 25 -0.222769 2 F py - - Vector 16 Occ=0.000000D+00 E= 6.520481D-01 - MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 + 28 -1.328582 3 H s 11 1.263595 1 C px + 12 1.263595 1 C py 31 0.664281 4 H s + 34 0.664281 5 H s 24 -0.222771 2 F px + 25 -0.222771 2 F py + + Vector 16 Occ=0.000000D+00 E= 6.520323D-01 + MO Center= -4.4D-06, -4.4D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.005281 1 C s 28 -1.088093 3 H s - 31 -1.088104 4 H s 34 -1.088104 5 H s - 13 0.753277 1 C pz 9 -0.445743 1 C pz - 6 0.435164 1 C s 26 -0.435409 2 F pz - 23 -0.231204 2 F s 19 -0.197993 2 F s - - Vector 17 Occ=0.000000D+00 E= 6.848872D-01 + 10 2.005838 1 C s 28 -1.088354 3 H s + 31 -1.088366 4 H s 34 -1.088366 5 H s + 13 0.753035 1 C pz 9 -0.445457 1 C pz + 6 0.435054 1 C s 26 -0.435411 2 F pz + 23 -0.231391 2 F s 19 -0.197984 2 F s + + Vector 17 Occ=0.000000D+00 E= 6.848798D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.348186 1 C s 9 0.929999 1 C pz - 13 -0.773284 1 C pz 28 -0.746804 3 H s - 31 -0.746812 4 H s 34 -0.746812 5 H s - 23 -0.486186 2 F s 5 0.241995 1 C pz - 6 -0.213667 1 C s 22 0.188850 2 F pz - - Vector 18 Occ=0.000000D+00 E= 7.616896D-01 + 10 1.347657 1 C s 9 0.930132 1 C pz + 13 -0.773520 1 C pz 28 -0.746476 3 H s + 31 -0.746484 4 H s 34 -0.746484 5 H s + 23 -0.486137 2 F s 5 0.242039 1 C pz + 6 -0.213842 1 C s 22 0.188900 2 F pz + + Vector 18 Occ=0.000000D+00 E= 7.616861D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.763362 3 H s 11 -1.245302 1 C px - 12 -1.245302 1 C py 32 -0.881678 4 H s - 35 -0.881678 5 H s 7 0.798568 1 C px - 8 0.798568 1 C py 28 -0.636575 3 H s - 31 0.318277 4 H s 34 0.318277 5 H s - - Vector 19 Occ=0.000000D+00 E= 7.616905D-01 + 29 1.763361 3 H s 11 -1.245321 1 C px + 12 -1.245321 1 C py 32 -0.881678 4 H s + 35 -0.881678 5 H s 7 0.798569 1 C px + 8 0.798569 1 C py 28 -0.636558 3 H s + 31 0.318269 4 H s 34 0.318269 5 H s + + Vector 19 Occ=0.000000D+00 E= 7.616871D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.527116 4 H s 35 -1.527116 5 H s - 11 -1.245301 1 C px 12 1.245301 1 C py - 7 0.798568 1 C px 8 -0.798568 1 C py - 31 -0.551284 4 H s 34 0.551284 5 H s - 3 0.175358 1 C px 4 -0.175358 1 C py - - + 32 1.527115 4 H s 35 -1.527115 5 H s + 11 -1.245321 1 C px 12 1.245321 1 C py + 7 0.798569 1 C px 8 -0.798569 1 C py + 31 -0.551270 4 H s 34 0.551270 5 H s + 3 0.175357 1 C px 4 -0.175357 1 C py + + UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 2 Occ=1.000000D+00 E=-1.131289D+01 - MO Center= 3.7D-11, 3.7D-11, 6.3D-01, r^2= 2.7D-02 + MO Center= 2.5D-11, 2.5D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563407 1 C s 2 0.466570 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.583259D+00 - MO Center= 6.0D-09, 6.0D-09, -6.0D-01, r^2= 4.1D-01 + + Vector 3 Occ=1.000000D+00 E=-1.583260D+00 + MO Center= 6.6D-09, 6.6D-09, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.584292 2 F s 23 0.481393 2 F s + 19 0.584294 2 F s 23 0.481391 2 F s 15 -0.199779 2 F s - - Vector 4 Occ=1.000000D+00 E=-9.619483D-01 - MO Center= 9.2D-09, 9.2D-09, 5.4D-01, r^2= 1.3D+00 + + Vector 4 Occ=1.000000D+00 E=-9.619485D-01 + MO Center= 9.1D-09, 9.1D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.458290 1 C s 10 0.323898 1 C s - 23 -0.208991 2 F s 19 -0.170804 2 F s + 6 0.458291 1 C s 10 0.323892 1 C s + 23 -0.208988 2 F s 19 -0.170805 2 F s 2 -0.169340 1 C s - - Vector 5 Occ=1.000000D+00 E=-6.941597D-01 + + Vector 5 Occ=1.000000D+00 E=-6.941600D-01 MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -656,8 +670,8 @@ task dft property 24 0.215812 2 F px 25 -0.215812 2 F py 16 0.162597 2 F px 17 -0.162597 2 F py 7 0.160413 1 C px 8 -0.160413 1 C py - - Vector 6 Occ=1.000000D+00 E=-6.941596D-01 + + Vector 6 Occ=1.000000D+00 E=-6.941599D-01 MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -665,133 +679,133 @@ task dft property 24 0.215812 2 F px 25 0.215812 2 F py 16 0.162597 2 F px 17 0.162597 2 F py 7 0.160413 1 C px 8 0.160413 1 C py - - Vector 7 Occ=1.000000D+00 E=-6.589155D-01 - MO Center= -4.5D-07, -4.5D-07, -2.4D-01, r^2= 1.3D+00 + + Vector 7 Occ=1.000000D+00 E=-6.589159D-01 + MO Center= -4.4D-07, -4.4D-07, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.365895 2 F pz 26 0.338440 2 F pz 9 -0.250942 1 C pz 18 0.237370 2 F pz - - Vector 8 Occ=1.000000D+00 E=-5.310416D-01 + + Vector 8 Occ=1.000000D+00 E=-5.310421D-01 MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.256383 3 H s 24 -0.233103 2 F px - 25 -0.233103 2 F py 20 -0.217866 2 F px - 21 -0.217866 2 F py 7 0.181596 1 C px - 8 0.181596 1 C py - - Vector 9 Occ=1.000000D+00 E=-5.310412D-01 + 28 0.256390 3 H s 24 -0.233102 2 F px + 25 -0.233102 2 F py 20 -0.217866 2 F px + 21 -0.217866 2 F py 7 0.181595 1 C px + 8 0.181595 1 C py + + Vector 9 Occ=1.000000D+00 E=-5.310417D-01 MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.233103 2 F px 25 -0.233103 2 F py - 31 -0.222035 4 H s 34 0.222035 5 H s + 24 0.233102 2 F px 25 -0.233102 2 F py + 31 -0.222041 4 H s 34 0.222041 5 H s 20 0.217866 2 F px 21 -0.217866 2 F py - 7 -0.181596 1 C px 8 0.181596 1 C py - - Vector 10 Occ=0.000000D+00 E= 1.544870D-01 - MO Center= 8.2D-07, 8.2D-07, 1.2D+00, r^2= 5.0D+00 + 7 -0.181595 1 C px 8 0.181595 1 C py + + Vector 10 Occ=0.000000D+00 E= 1.544869D-01 + MO Center= 1.7D-06, 1.7D-06, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.052191 1 C s 29 -0.987350 3 H s - 32 -0.987349 4 H s 35 -0.987349 5 H s - 13 0.314903 1 C pz - - Vector 11 Occ=0.000000D+00 E= 2.153540D-01 + 10 2.052194 1 C s 29 -0.987352 3 H s + 32 -0.987348 4 H s 35 -0.987348 5 H s + 13 0.314902 1 C pz + + Vector 11 Occ=0.000000D+00 E= 2.153534D-01 MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.185875 3 H s 32 -1.092938 4 H s - 35 -1.092938 5 H s 11 -0.796269 1 C px - 12 -0.796268 1 C py - - Vector 12 Occ=0.000000D+00 E= 2.153540D-01 + 29 2.185879 3 H s 32 -1.092941 4 H s + 35 -1.092941 5 H s 11 -0.796264 1 C px + 12 -0.796264 1 C py + + Vector 12 Occ=0.000000D+00 E= 2.153535D-01 MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.893022 4 H s 35 -1.893022 5 H s - 11 -0.796272 1 C px 12 0.796272 1 C py - - Vector 13 Occ=0.000000D+00 E= 2.616736D-01 - MO Center= -8.0D-08, -8.0D-08, 6.4D-01, r^2= 2.5D+00 + 32 1.893026 4 H s 35 -1.893026 5 H s + 11 -0.796268 1 C px 12 0.796268 1 C py + + Vector 13 Occ=0.000000D+00 E= 2.616733D-01 + MO Center= -8.5D-08, -8.5D-08, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.333847 1 C pz 23 0.929381 2 F s - 26 0.480378 2 F pz 10 -0.403816 1 C s - 28 -0.175791 3 H s 31 -0.175790 4 H s - 34 -0.175790 5 H s 9 0.171379 1 C pz + 13 1.333848 1 C pz 23 0.929373 2 F s + 26 0.480374 2 F pz 10 -0.403788 1 C s + 28 -0.175804 3 H s 31 -0.175802 4 H s + 34 -0.175802 5 H s 9 0.171380 1 C pz 22 0.160501 2 F pz - - Vector 14 Occ=0.000000D+00 E= 4.525747D-01 + + Vector 14 Occ=0.000000D+00 E= 4.525632D-01 MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.263609 1 C px 12 -1.263609 1 C py - 31 -1.150560 4 H s 34 1.150560 5 H s - 24 -0.222770 2 F px 25 0.222770 2 F py - - Vector 15 Occ=0.000000D+00 E= 4.525775D-01 + 11 1.263593 1 C px 12 -1.263593 1 C py + 31 -1.150581 4 H s 34 1.150581 5 H s + 24 -0.222772 2 F px 25 0.222772 2 F py + + Vector 15 Occ=0.000000D+00 E= 4.525660D-01 MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.328557 3 H s 11 1.263611 1 C px - 12 1.263611 1 C py 31 0.664269 4 H s - 34 0.664269 5 H s 24 -0.222769 2 F px - 25 -0.222769 2 F py - - Vector 16 Occ=0.000000D+00 E= 6.520481D-01 - MO Center= -4.3D-06, -4.3D-06, 8.3D-01, r^2= 2.2D+00 + 28 -1.328582 3 H s 11 1.263595 1 C px + 12 1.263595 1 C py 31 0.664281 4 H s + 34 0.664281 5 H s 24 -0.222771 2 F px + 25 -0.222771 2 F py + + Vector 16 Occ=0.000000D+00 E= 6.520323D-01 + MO Center= -4.4D-06, -4.4D-06, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.005281 1 C s 28 -1.088093 3 H s - 31 -1.088104 4 H s 34 -1.088104 5 H s - 13 0.753277 1 C pz 9 -0.445743 1 C pz - 6 0.435164 1 C s 26 -0.435409 2 F pz - 23 -0.231204 2 F s 19 -0.197993 2 F s - - Vector 17 Occ=0.000000D+00 E= 6.848872D-01 + 10 2.005838 1 C s 28 -1.088354 3 H s + 31 -1.088366 4 H s 34 -1.088366 5 H s + 13 0.753035 1 C pz 9 -0.445457 1 C pz + 6 0.435054 1 C s 26 -0.435411 2 F pz + 23 -0.231391 2 F s 19 -0.197984 2 F s + + Vector 17 Occ=0.000000D+00 E= 6.848798D-01 MO Center= -2.1D-06, -2.1D-06, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.348186 1 C s 9 0.929999 1 C pz - 13 -0.773284 1 C pz 28 -0.746804 3 H s - 31 -0.746812 4 H s 34 -0.746812 5 H s - 23 -0.486186 2 F s 5 0.241995 1 C pz - 6 -0.213667 1 C s 22 0.188850 2 F pz - - Vector 18 Occ=0.000000D+00 E= 7.616896D-01 + 10 1.347657 1 C s 9 0.930132 1 C pz + 13 -0.773520 1 C pz 28 -0.746476 3 H s + 31 -0.746484 4 H s 34 -0.746484 5 H s + 23 -0.486137 2 F s 5 0.242039 1 C pz + 6 -0.213842 1 C s 22 0.188900 2 F pz + + Vector 18 Occ=0.000000D+00 E= 7.616861D-01 MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.763362 3 H s 11 -1.245302 1 C px - 12 -1.245302 1 C py 32 -0.881678 4 H s - 35 -0.881678 5 H s 7 0.798568 1 C px - 8 0.798568 1 C py 28 -0.636575 3 H s - 31 0.318277 4 H s 34 0.318277 5 H s - - Vector 19 Occ=0.000000D+00 E= 7.616905D-01 + 29 1.763361 3 H s 11 -1.245321 1 C px + 12 -1.245321 1 C py 32 -0.881678 4 H s + 35 -0.881678 5 H s 7 0.798569 1 C px + 8 0.798569 1 C py 28 -0.636558 3 H s + 31 0.318269 4 H s 34 0.318269 5 H s + + Vector 19 Occ=0.000000D+00 E= 7.616871D-01 MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.527116 4 H s 35 -1.527116 5 H s - 11 -1.245301 1 C px 12 1.245301 1 C py - 7 0.798568 1 C px 8 -0.798568 1 C py - 31 -0.551284 4 H s 34 0.551284 5 H s - 3 0.175358 1 C px 4 -0.175358 1 C py - + 32 1.527115 4 H s 35 -1.527115 5 H s + 11 -1.245321 1 C px 12 1.245321 1 C py + 7 0.798569 1 C px 8 -0.798569 1 C py + 31 -0.551270 4 H s 34 0.551270 5 H s + 3 0.175357 1 C px 4 -0.175357 1 C py + center of mass -------------- - x = -0.00000000 y = -0.00000000 z = -0.20412880 + x = -0.00000000 y = 0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Mulliken analysis of the total density -------------------------------------- @@ -802,7 +816,7 @@ task dft property 3 H 1 0.84 0.28 0.50 0.06 4 H 1 0.84 0.28 0.50 0.06 5 H 1 0.84 0.28 0.50 0.06 - + Mulliken analysis of the alpha density -------------------------------------- @@ -813,7 +827,7 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the beta density ------------------------------------- @@ -824,35 +838,38 @@ task dft property 3 H 1 0.42 0.14 0.25 0.03 4 H 1 0.42 0.14 0.25 0.03 5 H 1 0.42 0.14 0.25 0.03 - + Mulliken analysis of the spin density ------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 - 2 F 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 - 3 H 1 -0.00 -0.00 -0.00 -0.00 - 4 H 1 -0.00 -0.00 -0.00 -0.00 - 5 H 1 -0.00 -0.00 -0.00 0.00 - + 1 C 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 2 F 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 3 H 1 -0.00 0.00 -0.00 -0.00 + 4 H 1 0.00 0.00 0.00 0.00 + 5 H 1 0.00 0.00 0.00 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 0.000001 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000001 0.000000 0.000000 -0.000000 - 1 0 0 1 0.991227 0.495614 0.495614 0.000000 - - 2 2 0 0 -8.702296 -7.180659 -7.180659 5.659023 + 1 0 1 0 0.000001 0.000000 0.000000 0.000000 + 1 0 0 1 0.991219 0.495609 0.495609 0.000000 + + 2 2 0 0 -8.702294 -7.180658 -7.180658 5.659023 2 1 1 0 0.000001 0.000000 0.000000 0.000000 2 1 0 1 0.000001 0.000001 0.000001 -0.000000 - 2 0 2 0 -8.702296 -7.180659 -7.180659 5.659023 + 2 0 2 0 -8.702294 -7.180658 -7.180658 5.659023 2 0 1 1 0.000001 0.000001 0.000001 -0.000000 - 2 0 0 2 -9.405430 -23.210650 -23.210650 37.015869 + 2 0 0 2 -9.405432 -23.210651 -23.210651 37.015869 + + + Parallel integral file used 4 records with 0 large values ----------------------------------- @@ -866,8 +883,8 @@ task dft property NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -878,7 +895,20 @@ task dft property max iterations = 50 max subspace = 260 - SCF residual: 3.8281701738793696E-005 + Local filesystem for scratch_dir + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590441 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 4.547885011194454E-005 Iterative solution of linear equations @@ -887,18 +917,21 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 0.8 + Start time 0.4 iter nsub residual time ---- ------ -------- --------- - 1 26 7.42D+01 1.8 - 2 52 8.20D+00 2.8 - 3 78 4.90D-01 3.8 - 4 104 4.60D-02 4.8 - 5 130 7.62D-03 5.8 - 6 156 2.57D-04 6.8 - 7 182 1.52D-05 7.8 + 1 26 7.42D+01 0.6 + 2 52 8.20D+00 0.8 + 3 78 4.90D-01 1.0 + 4 104 4.60D-02 1.2 + 5 130 7.62D-03 1.5 + 6 156 2.57D-04 1.7 + 7 182 1.52D-05 1.9 + + Parallel integral file used 4 records with 0 large values + ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -906,8 +939,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -918,7 +951,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 3.8281701738793696E-005 + Local filesystem for scratch_dir + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590441 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 4.547885011598821E-005 Iterative solution of linear equations @@ -927,18 +973,21 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 7.9 + Start time 2.0 iter nsub residual time ---- ------ -------- --------- - 1 6 7.83D+00 8.3 - 2 12 2.39D+00 8.8 - 3 18 2.05D-01 9.2 - 4 24 1.74D-02 9.6 - 5 30 1.52D-03 10.0 - 6 36 1.33D-04 10.4 - 7 42 1.26D-05 10.8 + 1 6 7.83D+00 2.1 + 2 12 2.39D+00 2.2 + 3 18 2.05D-01 2.3 + 4 24 1.74D-02 2.4 + 5 30 1.52D-03 2.5 + 6 36 1.33D-04 2.6 + 7 42 1.26D-05 2.7 + + Parallel integral file used 4 records with 0 large values + ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -951,28 +1000,28 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -201.3301 0.0000 0.0000 - 0.0000 -201.3301 0.0000 - 0.0000 0.0000 -201.3301 - Isotropic = -201.3301 + -201.3350 0.0000 0.0000 + 0.0000 -201.3350 0.0000 + 0.0000 0.0000 -201.3350 + Isotropic = -201.3350 Spin-Dipole (SD) Term (Hz): - 10.7649 0.0000 0.0000 - 0.0000 10.7649 0.0000 - -0.0000 -0.0000 50.5598 - Isotropic = 24.0299 + 10.7647 0.0000 -0.0000 + 0.0000 10.7647 -0.0000 + 0.0000 0.0000 50.5596 + Isotropic = 24.0297 FC - SD Cross Term (Hz): - -117.9537 0.0001 0.0001 - 0.0001 -117.9537 0.0001 - 0.0001 0.0001 235.9074 + -117.9541 0.0000 0.0001 + 0.0000 -117.9541 0.0001 + 0.0001 0.0001 235.9082 Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - 64.7851 -0.0000 0.0000 - -0.0000 64.7851 0.0000 - -0.0000 -0.0000 -18.0953 - Isotropic = 37.1583 + 64.7842 -0.0002 0.0000 + -0.0002 64.7842 0.0000 + -0.0000 -0.0000 -18.0955 + Isotropic = 37.1576 Diamagnetic Spin-Orbit Term (Hz): -7.1063 -0.0000 -0.0000 @@ -981,12 +1030,12 @@ Iterative solution of linear equations Isotropic = 0.6201 Total Spin-Spin Coupling Tensor (Hz): - -250.8400 0.0001 0.0002 - 0.0001 -250.8400 0.0002 - 0.0001 0.0001 83.1148 + -250.8464 -0.0002 0.0001 + -0.0002 -250.8464 0.0001 + 0.0001 0.0001 83.1102 - Isotropic Spin-Spin Coupling = -139.5218 Hz + Isotropic Spin-Spin Coupling = -139.5275 Hz @@ -997,28 +1046,28 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 54.5622 0.0000 0.0000 - 0.0000 54.5622 0.0000 - 0.0000 0.0000 54.5622 - Isotropic = 54.5622 + 54.5633 0.0000 0.0000 + 0.0000 54.5633 0.0000 + 0.0000 0.0000 54.5633 + Isotropic = 54.5633 Spin-Dipole (SD) Term (Hz): - -3.0054 -8.6674 3.8998 - -8.6674 -3.0054 3.8998 - -2.9477 -2.9477 -8.7484 + -3.0055 -8.6674 3.8998 + -8.6674 -3.0055 3.8998 + -2.9477 -2.9477 -8.7485 Isotropic = -4.9198 FC - SD Cross Term (Hz): - 27.6686 27.1206 8.2169 - 27.1206 27.6686 8.2169 - 8.2169 8.2169 -55.3371 + 27.6684 27.1205 8.2169 + 27.1205 27.6684 8.2169 + 8.2169 8.2169 -55.3368 Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - 19.5044 4.4145 -1.4395 - 4.4145 19.5044 -1.4395 - -2.6296 -2.6296 -1.0799 - Isotropic = 12.6430 + 19.5042 4.4142 -1.4395 + 4.4142 19.5042 -1.4395 + -2.6296 -2.6296 -1.0800 + Isotropic = 12.6428 Diamagnetic Spin-Orbit Term (Hz): -6.5644 3.2192 10.8525 @@ -1027,39 +1076,37 @@ Iterative solution of linear equations Isotropic = -1.5296 Total Spin-Spin Coupling Tensor (Hz): - 92.1653 26.0870 21.5296 - 26.0870 92.1653 21.5296 - 9.4671 9.4671 -2.0633 + 92.1660 26.0865 21.5296 + 26.0865 92.1660 21.5296 + 9.4671 9.4671 -2.0620 - Isotropic Spin-Spin Coupling = 60.7558 Hz + Isotropic Spin-Spin Coupling = 60.7567 Hz - Task times cpu: 10.9s wall: 10.9s - - + Task times cpu: 2.5s wall: 2.5s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + ch3f - - itol2e modified to match energy - convergence criterion. - + + NWChem DFT Module ----------------- - - + + ch3f - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1072,9 +1119,7 @@ Iterative solution of linear equations Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1086,13 +1131,13 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 35 number of shells: 23 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -1101,7 +1146,7 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -1115,7 +1160,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1128,9 +1173,9 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - + dE off: 2 iters 50 iters 50 iters + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1139,12 +1184,12 @@ Iterative solution of linear equations XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -1153,67 +1198,81 @@ Iterative solution of linear equations 2-e energy = 88.305556 HOMO = -0.441641 LUMO = 0.112239 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + Local filesystem for scratch_dir - Time after variat. SCF: 11.0 - Time prior to 1st pass: 11.0 + #quartets = 3.714D+04 #integrals = 1.527D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590441 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Local filesystem for scratch_dir Grid_pts file = ./prop_uhf_ch3f.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 35 Max. recs in file = 506625431 + Max. records in memory = 18 Max. recs in file = 3148768 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 124.84 124839950 - Stack Space remaining (MW): 208.70 208704036 + Heap Space remaining (MW): 25.73 25728982 + Stack Space remaining (MW): 26.21 26213892 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.7045923396 -1.77D+02 8.88D-03 1.26D-01 11.4 + d= 0,ls=0.0,diis 1 -139.7045922002 -1.77D+02 8.88D-03 1.26D-01 2.9 8.88D-03 1.26D-01 - d= 0,ls=0.0,diis 2 -139.6932252663 1.14D-02 5.08D-03 1.67D-01 11.8 + d= 0,ls=0.0,diis 2 -139.6932251216 1.14D-02 5.08D-03 1.67D-01 3.0 5.08D-03 1.67D-01 - d= 0,ls=0.0,diis 3 -139.7494357710 -5.62D-02 7.95D-04 8.54D-03 12.2 + d= 0,ls=0.0,diis 3 -139.7494357739 -5.62D-02 7.95D-04 8.54D-03 3.1 7.95D-04 8.54D-03 - d= 0,ls=0.0,diis 4 -139.7513770098 -1.94D-03 3.02D-04 3.99D-04 12.7 + d= 0,ls=0.0,diis 4 -139.7513770087 -1.94D-03 3.02D-04 3.99D-04 3.2 3.02D-04 3.99D-04 - d= 0,ls=0.0,diis 5 -139.7515474205 -1.70D-04 6.15D-05 1.75D-05 13.1 + d= 0,ls=0.0,diis 5 -139.7515474207 -1.70D-04 6.15D-05 1.75D-05 3.2 6.15D-05 1.75D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542570 -6.84D-06 2.57D-06 2.12D-08 13.5 + d= 0,ls=0.0,diis 6 -139.7515542571 -6.84D-06 2.57D-06 2.12D-08 3.3 2.57D-06 2.12D-08 - d= 0,ls=0.0,diis 7 -139.7515542662 -9.22D-09 1.98D-07 4.35D-11 13.9 + d= 0,ls=0.0,diis 7 -139.7515542663 -9.22D-09 1.98D-07 4.35D-11 3.4 1.98D-07 4.35D-11 - Total DFT energy = -139.751554266179 - One electron energy = -266.590801078307 - Coulomb energy = 106.458588769774 - Exchange-Corr. energy = -17.036744528547 + Total DFT energy = -139.751554266350 + One electron energy = -266.590801042829 + Coulomb energy = 106.458588731473 + Exchange-Corr. energy = -17.036744525895 Nuclear repulsion energy = 37.417402570901 - Numeric. integr. density = 18.000000149873 - - Total iterative time = 2.9s + Numeric. integr. density = 18.000000166040 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.4D-11, -2.4D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.5D-12, -6.5D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1221,9 +1280,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.0D-09, 8.0D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1231,29 +1290,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198140 1 C px 8 0.198139 1 C py - 20 0.175377 2 F px 21 0.175376 2 F py - 24 0.151185 2 F px 25 0.151184 2 F py + 7 0.198139 1 C px 8 0.198141 1 C py + 20 0.175375 2 F px 21 0.175377 2 F py + 24 0.151184 2 F px 25 0.151185 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125792 1 C px 4 0.125791 1 C py - + 3 0.125791 1 C px 4 0.125792 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198139 1 C px 8 -0.198140 1 C py - 20 0.175376 2 F px 21 -0.175377 2 F py - 24 0.151184 2 F px 25 -0.151185 2 F py - 31 0.127797 4 H s 34 -0.127796 5 H s - 3 0.125791 1 C px 4 -0.125792 1 C py - + 7 0.198141 1 C px 8 -0.198139 1 C py + 20 0.175377 2 F px 21 -0.175375 2 F py + 24 0.151185 2 F px 25 -0.151183 2 F py + 31 0.127796 4 H s 34 -0.127797 5 H s + 3 0.125792 1 C px 4 -0.125791 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -9.1D-08, -9.1D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1261,27 +1320,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278075 2 F px 25 0.278081 2 F py - 20 0.265849 2 F px 21 0.265856 2 F py - 28 -0.221432 3 H s 16 0.191684 2 F px - 17 0.191688 2 F py 7 -0.126719 1 C px - 8 -0.126722 1 C py 27 -0.120843 3 H s - + 24 0.278077 2 F px 25 0.278079 2 F py + 20 0.265851 2 F px 21 0.265854 2 F py + 28 -0.221432 3 H s 16 0.191685 2 F px + 17 0.191687 2 F py 7 -0.126720 1 C px + 8 -0.126721 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278081 2 F px 25 -0.278074 2 F py - 20 0.265856 2 F px 21 -0.265849 2 F py - 16 0.191688 2 F px 17 -0.191684 2 F py - 31 -0.191765 4 H s 34 0.191767 5 H s - 7 -0.126722 1 C px 8 0.126719 1 C py - + 24 0.278079 2 F px 25 -0.278077 2 F py + 20 0.265854 2 F px 21 -0.265851 2 F py + 16 0.191687 2 F px 17 -0.191685 2 F py + 31 -0.191766 4 H s 34 0.191766 5 H s + 7 -0.126721 1 C px 8 0.126720 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1291,7 +1350,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1301,57 +1360,57 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719306 4 H s 35 -1.719444 5 H s - 11 -0.766212 1 C px 12 0.766105 1 C py - 7 -0.180089 1 C px 8 0.180064 1 C py - 3 -0.125349 1 C px 4 0.125332 1 C py - 24 0.075097 2 F px 25 -0.075087 2 F py - + 32 1.719376 4 H s 35 -1.719374 5 H s + 11 -0.766158 1 C px 12 0.766159 1 C py + 7 -0.180077 1 C px 8 0.180077 1 C py + 3 -0.125340 1 C px 4 0.125341 1 C py + 24 0.075092 2 F px 25 -0.075092 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992801 4 H s - 35 -0.992561 5 H s 11 -0.766103 1 C px - 12 -0.766210 1 C py 7 -0.180065 1 C px - 8 -0.180090 1 C py 3 -0.125332 1 C px - 4 -0.125349 1 C py 24 0.075086 2 F px - + 29 1.985363 3 H s 32 -0.992680 4 H s + 35 -0.992682 5 H s 11 -0.766157 1 C px + 12 -0.766156 1 C py 7 -0.180077 1 C px + 8 -0.180077 1 C py 3 -0.125341 1 C px + 4 -0.125340 1 C py 24 0.075092 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.138306 4 H s 34 1.138306 5 H s - 11 1.114508 1 C px 12 -1.114509 1 C py + 11 1.114509 1 C px 12 -1.114509 1 C py 24 -0.196587 2 F px 25 0.196587 2 F py 32 0.191183 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.314407 3 H s 11 -1.114507 1 C px - 12 -1.114506 1 C py 31 -0.657198 4 H s - 34 -0.657199 5 H s 29 -0.220760 3 H s - 24 0.196587 2 F px 25 0.196586 2 F py + 12 -1.114507 1 C py 31 -0.657198 4 H s + 34 -0.657198 5 H s 29 -0.220760 3 H s + 24 0.196587 2 F px 25 0.196587 2 F py 32 0.110381 4 H s 35 0.110381 5 H s - + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.192315 1 C pz 9 -0.751492 1 C pz - 10 0.638154 1 C s 28 -0.518505 3 H s + 10 0.638153 1 C s 28 -0.518505 3 H s 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz - 23 0.250508 2 F s 22 -0.234428 2 F pz - + 23 0.250508 2 F s 22 -0.234429 2 F pz + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1359,29 +1418,29 @@ Iterative solution of linear equations 10 1.711049 1 C s 28 -1.119676 3 H s 31 -1.119685 4 H s 34 -1.119685 5 H s 9 0.538340 1 C pz 23 -0.482214 2 F s - 13 -0.339590 1 C pz 29 0.272332 3 H s + 13 -0.339589 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673023 4 H s 35 -1.673027 5 H s - 11 -1.365688 1 C px 12 1.365682 1 C py - 7 0.739515 1 C px 8 -0.739511 1 C py - 31 -0.450053 4 H s 34 0.450054 5 H s - 3 0.193560 1 C px 4 -0.193559 1 C py - + 32 1.673025 4 H s 35 -1.673025 5 H s + 11 -1.365685 1 C px 12 1.365685 1 C py + 7 0.739513 1 C px 8 -0.739513 1 C py + 31 -0.450053 4 H s 34 0.450053 5 H s + 3 0.193559 1 C px 4 -0.193559 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365684 1 C px - 12 -1.365691 1 C py 32 -0.965923 4 H s - 35 -0.965915 5 H s 7 0.739511 1 C px - 8 0.739514 1 C py 28 -0.519677 3 H s - 31 0.259835 4 H s 34 0.259833 5 H s - + 29 1.931845 3 H s 11 -1.365688 1 C px + 12 -1.365687 1 C py 32 -0.965919 4 H s + 35 -0.965919 5 H s 7 0.739513 1 C px + 8 0.739512 1 C py 28 -0.519677 3 H s + 31 0.259834 4 H s 34 0.259834 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1391,7 +1450,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1401,119 +1460,119 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 0.945862 2 F py - 20 -0.553981 2 F px 21 -0.553981 2 F py - 11 -0.526196 1 C px 12 -0.526196 1 C py + 24 0.945861 2 F px 25 0.945862 2 F py + 20 -0.553980 2 F px 21 -0.553981 2 F py + 11 -0.526195 1 C px 12 -0.526196 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px 17 -0.184351 2 F py 31 -0.168984 4 H s - + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 -0.945862 2 F py - 20 -0.553980 2 F px 21 0.553980 2 F py + 24 0.945862 2 F px 25 -0.945861 2 F py + 20 -0.553981 2 F px 21 0.553980 2 F py 11 -0.526195 1 C px 12 0.526195 1 C py 31 0.292688 4 H s 34 -0.292688 5 H s 16 -0.184351 2 F px 17 0.184351 2 F py - + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.998966 2 F s 10 -2.717297 1 C s + 23 2.998966 2 F s 10 -2.717298 1 C s 19 -1.780414 2 F s 26 1.350024 2 F pz 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s - 34 0.459507 5 H s 22 -0.290105 2 F pz - - Vector 25 Occ=0.000000D+00 E= 2.175485D+00 + 34 0.459507 5 H s 22 -0.290104 2 F pz + + Vector 25 Occ=0.000000D+00 E= 2.175484D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.462486 3 H s 31 1.462480 4 H s + 28 1.462485 3 H s 31 1.462480 4 H s 34 1.462480 5 H s 10 -1.301265 1 C s 27 -0.868762 3 H s 30 -0.868758 4 H s - 33 -0.868758 5 H s 23 0.470972 2 F s - 9 -0.381038 1 C pz 5 0.323847 1 C pz - + 33 -0.868758 5 H s 23 0.470971 2 F s + 9 -0.381037 1 C pz 5 0.323847 1 C pz + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885801 4 H s - 34 -0.886001 5 H s 30 0.579260 4 H s - 33 0.579391 5 H s 7 -0.495197 1 C px - 8 -0.495132 1 C py 32 0.488798 4 H s - + 29 -0.977705 3 H s 31 -0.885901 4 H s + 34 -0.885901 5 H s 30 0.579326 4 H s + 33 0.579326 5 H s 7 -0.495165 1 C px + 8 -0.495165 1 C py 32 0.488854 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534477 4 H s 34 -1.534362 5 H s - 30 -1.003456 4 H s 33 1.003381 5 H s - 32 -0.846750 4 H s 35 0.846686 5 H s - 7 -0.495132 1 C px 8 0.495197 1 C py - 3 0.348684 1 C px 4 -0.348729 1 C py - + 31 1.534419 4 H s 34 -1.534420 5 H s + 30 -1.003418 4 H s 33 1.003419 5 H s + 32 -0.846718 4 H s 35 0.846718 5 H s + 7 -0.495165 1 C px 8 0.495165 1 C py + 3 0.348706 1 C px 4 -0.348706 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.665934 1 C pz 5 -1.307960 1 C pz - 10 -1.064024 1 C s 13 -0.710579 1 C pz - 28 0.420580 3 H s 31 0.420581 4 H s - 34 0.420581 5 H s 26 0.295160 2 F pz + 10 -1.064023 1 C s 13 -0.710579 1 C pz + 28 0.420580 3 H s 31 0.420580 4 H s + 34 0.420580 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 -1.131253 1 C py - 3 -0.890494 1 C px 4 0.890491 1 C py - 11 -0.778027 1 C px 12 0.778024 1 C py - 30 -0.530933 4 H s 33 0.530934 5 H s - 31 0.415782 4 H s 34 -0.415783 5 H s - + 7 1.131255 1 C px 8 -1.131256 1 C py + 3 -0.890493 1 C px 4 0.890493 1 C py + 11 -0.778025 1 C px 12 0.778026 1 C py + 30 -0.530934 4 H s 33 0.530934 5 H s + 31 0.415783 4 H s 34 -0.415783 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 1.131257 1 C py - 3 -0.890491 1 C px 4 -0.890494 1 C py - 11 -0.778024 1 C px 12 -0.778027 1 C py + 7 1.131256 1 C px 8 1.131255 1 C py + 3 -0.890493 1 C px 4 -0.890493 1 C py + 11 -0.778026 1 C px 12 -0.778025 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306536 4 H s - + 29 0.422137 3 H s 30 0.306534 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999394 2 F px 21 0.999386 2 F py - 16 -0.884485 2 F px 17 -0.884479 2 F py - 24 -0.446569 2 F px 25 -0.446566 2 F py - 11 0.195128 1 C px 12 0.195126 1 C py + 20 0.999390 2 F px 21 0.999390 2 F py + 16 -0.884482 2 F px 17 -0.884482 2 F py + 24 -0.446567 2 F px 25 -0.446567 2 F py + 11 0.195127 1 C px 12 0.195127 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999386 2 F px 21 -0.999394 2 F py - 16 -0.884479 2 F px 17 0.884485 2 F py - 24 -0.446566 2 F px 25 0.446569 2 F py - 11 0.195126 1 C px 12 -0.195128 1 C py + 20 0.999390 2 F px 21 -0.999390 2 F py + 16 -0.884482 2 F px 17 0.884482 2 F py + 24 -0.446567 2 F px 25 0.446567 2 F py + 11 0.195127 1 C px 12 -0.195127 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1521,7 +1580,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1531,9 +1590,9 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 - MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 + MO Center= -1.9D-11, -1.9D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.394458 2 F s 14 2.325823 2 F s @@ -1541,25 +1600,25 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-2.464175D+01 - MO Center= -2.2D-11, -2.2D-11, -7.5D-01, r^2= 1.2D-02 + MO Center= -2.4D-11, -2.4D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471996 2 F s - + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 - MO Center= -6.4D-12, -6.4D-12, 6.3D-01, r^2= 2.8D-02 + MO Center= -6.5D-12, -6.5D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562841 1 C s 2 0.464020 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.190496D+00 - MO Center= -1.4D-08, -1.4D-08, -5.5D-01, r^2= 4.2D-01 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574054 2 F s 23 0.457116 2 F s @@ -1567,9 +1626,9 @@ Iterative solution of linear equations 14 -0.119889 2 F s 22 0.082945 2 F pz 9 -0.067558 1 C pz 2 -0.054584 1 C s 26 0.054194 2 F pz 5 -0.047375 1 C pz - + Vector 4 Occ=1.000000D+00 E=-7.086882D-01 - MO Center= 8.2D-09, 8.2D-09, 5.7D-01, r^2= 1.3D+00 + MO Center= 8.0D-09, 8.0D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466243 1 C s 10 0.313846 1 C s @@ -1577,29 +1636,29 @@ Iterative solution of linear equations 2 -0.166818 1 C s 22 0.113096 2 F pz 1 -0.104708 1 C s 27 0.093043 3 H s 30 0.093043 4 H s 33 0.093043 5 H s - + Vector 5 Occ=1.000000D+00 E=-4.879138D-01 MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198140 1 C px 8 0.198139 1 C py - 20 0.175377 2 F px 21 0.175376 2 F py - 24 0.151185 2 F px 25 0.151184 2 F py + 7 0.198139 1 C px 8 0.198141 1 C py + 20 0.175375 2 F px 21 0.175377 2 F py + 24 0.151184 2 F px 25 0.151185 2 F py 28 0.147567 3 H s 27 0.132054 3 H s - 3 0.125792 1 C px 4 0.125791 1 C py - + 3 0.125791 1 C px 4 0.125792 1 C py + Vector 6 Occ=1.000000D+00 E=-4.879138D-01 MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.198139 1 C px 8 -0.198140 1 C py - 20 0.175376 2 F px 21 -0.175377 2 F py - 24 0.151184 2 F px 25 -0.151185 2 F py - 31 0.127797 4 H s 34 -0.127796 5 H s - 3 0.125791 1 C px 4 -0.125792 1 C py - + 7 0.198141 1 C px 8 -0.198139 1 C py + 20 0.175377 2 F px 21 -0.175375 2 F py + 24 0.151185 2 F px 25 -0.151183 2 F py + 31 0.127796 4 H s 34 -0.127797 5 H s + 3 0.125792 1 C px 4 -0.125791 1 C py + Vector 7 Occ=1.000000D+00 E=-4.814896D-01 - MO Center= -7.0D-08, -7.0D-08, -2.9D-01, r^2= 1.3D+00 + MO Center= -9.1D-08, -9.1D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.358056 2 F pz 26 0.317885 2 F pz @@ -1607,27 +1666,27 @@ Iterative solution of linear equations 5 -0.157557 1 C pz 23 -0.141848 2 F s 19 -0.127100 2 F s 10 -0.099828 1 C s 13 -0.070221 1 C pz 27 -0.051963 3 H s - + Vector 8 Occ=1.000000D+00 E=-3.432645D-01 MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278074 2 F px 25 0.278081 2 F py - 20 0.265849 2 F px 21 0.265856 2 F py - 28 -0.221432 3 H s 16 0.191684 2 F px - 17 0.191688 2 F py 7 -0.126719 1 C px - 8 -0.126722 1 C py 27 -0.120843 3 H s - + 24 0.278077 2 F px 25 0.278079 2 F py + 20 0.265851 2 F px 21 0.265854 2 F py + 28 -0.221432 3 H s 16 0.191685 2 F px + 17 0.191687 2 F py 7 -0.126720 1 C px + 8 -0.126721 1 C py 27 -0.120843 3 H s + Vector 9 Occ=1.000000D+00 E=-3.432645D-01 MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.278081 2 F px 25 -0.278074 2 F py - 20 0.265856 2 F px 21 -0.265849 2 F py - 16 0.191688 2 F px 17 -0.191684 2 F py - 31 -0.191765 4 H s 34 0.191767 5 H s - 7 -0.126722 1 C px 8 0.126719 1 C py - + 24 0.278079 2 F px 25 -0.278077 2 F py + 20 0.265854 2 F px 21 -0.265851 2 F py + 16 0.191687 2 F px 17 -0.191685 2 F py + 31 -0.191766 4 H s 34 0.191766 5 H s + 7 -0.126721 1 C px 8 0.126720 1 C py + Vector 10 Occ=0.000000D+00 E= 4.747259D-02 MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1637,7 +1696,7 @@ Iterative solution of linear equations 13 0.385909 1 C pz 6 0.191504 1 C s 9 0.101763 1 C pz 2 -0.088726 1 C s 5 0.076416 1 C pz 28 -0.064871 3 H s - + Vector 11 Occ=0.000000D+00 E= 9.454739D-02 MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1647,57 +1706,57 @@ Iterative solution of linear equations 9 0.269635 1 C pz 22 0.217584 2 F pz 6 -0.177960 1 C s 5 0.166919 1 C pz 18 0.161726 2 F pz 19 0.161915 2 F s - + Vector 12 Occ=0.000000D+00 E= 1.052321D-01 MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719306 4 H s 35 -1.719444 5 H s - 11 -0.766212 1 C px 12 0.766105 1 C py - 7 -0.180089 1 C px 8 0.180064 1 C py - 3 -0.125349 1 C px 4 0.125332 1 C py - 24 0.075097 2 F px 25 -0.075087 2 F py - + 32 1.719376 4 H s 35 -1.719375 5 H s + 11 -0.766158 1 C px 12 0.766159 1 C py + 7 -0.180077 1 C px 8 0.180077 1 C py + 3 -0.125340 1 C px 4 0.125340 1 C py + 24 0.075092 2 F px 25 -0.075092 2 F py + Vector 13 Occ=0.000000D+00 E= 1.052321D-01 MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.985363 3 H s 32 -0.992801 4 H s - 35 -0.992561 5 H s 11 -0.766103 1 C px - 12 -0.766210 1 C py 7 -0.180065 1 C px - 8 -0.180090 1 C py 3 -0.125332 1 C px - 4 -0.125349 1 C py 24 0.075086 2 F px - + 29 1.985363 3 H s 32 -0.992680 4 H s + 35 -0.992682 5 H s 11 -0.766157 1 C px + 12 -0.766157 1 C py 7 -0.180077 1 C px + 8 -0.180077 1 C py 3 -0.125340 1 C px + 4 -0.125340 1 C py 24 0.075092 2 F px + Vector 14 Occ=0.000000D+00 E= 3.037567D-01 MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.138306 4 H s 34 1.138306 5 H s - 11 1.114508 1 C px 12 -1.114509 1 C py + 11 1.114509 1 C px 12 -1.114509 1 C py 24 -0.196587 2 F px 25 0.196587 2 F py 32 0.191183 4 H s 35 -0.191183 5 H s 30 -0.076810 4 H s 33 0.076810 5 H s - + Vector 15 Occ=0.000000D+00 E= 3.037571D-01 MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.314407 3 H s 11 -1.114507 1 C px - 12 -1.114506 1 C py 31 -0.657198 4 H s - 34 -0.657199 5 H s 29 -0.220760 3 H s - 24 0.196587 2 F px 25 0.196586 2 F py + 12 -1.114507 1 C py 31 -0.657198 4 H s + 34 -0.657198 5 H s 29 -0.220760 3 H s + 24 0.196587 2 F px 25 0.196587 2 F py 32 0.110381 4 H s 35 0.110381 5 H s - + Vector 16 Occ=0.000000D+00 E= 4.233400D-01 MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.192315 1 C pz 9 -0.751492 1 C pz - 10 0.638154 1 C s 28 -0.518505 3 H s + 10 0.638153 1 C s 28 -0.518505 3 H s 31 -0.518500 4 H s 34 -0.518500 5 H s 6 0.509738 1 C s 5 -0.260636 1 C pz - 23 0.250508 2 F s 22 -0.234428 2 F pz - + 23 0.250508 2 F s 22 -0.234429 2 F pz + Vector 17 Occ=0.000000D+00 E= 4.734905D-01 MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1705,29 +1764,29 @@ Iterative solution of linear equations 10 1.711049 1 C s 28 -1.119676 3 H s 31 -1.119685 4 H s 34 -1.119685 5 H s 9 0.538340 1 C pz 23 -0.482214 2 F s - 13 -0.339590 1 C pz 29 0.272332 3 H s + 13 -0.339589 1 C pz 29 0.272332 3 H s 32 0.272345 4 H s 35 0.272345 5 H s - + Vector 18 Occ=0.000000D+00 E= 5.538393D-01 MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.673023 4 H s 35 -1.673027 5 H s - 11 -1.365688 1 C px 12 1.365682 1 C py - 7 0.739515 1 C px 8 -0.739511 1 C py - 31 -0.450053 4 H s 34 0.450054 5 H s - 3 0.193560 1 C px 4 -0.193559 1 C py - + 32 1.673025 4 H s 35 -1.673025 5 H s + 11 -1.365685 1 C px 12 1.365685 1 C py + 7 0.739513 1 C px 8 -0.739513 1 C py + 31 -0.450053 4 H s 34 0.450053 5 H s + 3 0.193559 1 C px 4 -0.193559 1 C py + Vector 19 Occ=0.000000D+00 E= 5.538398D-01 MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.931845 3 H s 11 -1.365684 1 C px - 12 -1.365691 1 C py 32 -0.965923 4 H s - 35 -0.965915 5 H s 7 0.739511 1 C px - 8 0.739514 1 C py 28 -0.519677 3 H s - 31 0.259835 4 H s 34 0.259833 5 H s - + 29 1.931845 3 H s 11 -1.365688 1 C px + 12 -1.365687 1 C py 32 -0.965919 4 H s + 35 -0.965919 5 H s 7 0.739513 1 C px + 8 0.739512 1 C py 28 -0.519677 3 H s + 31 0.259834 4 H s 34 0.259834 5 H s + Vector 20 Occ=0.000000D+00 E= 7.118886D-01 MO Center= -1.2D-06, -1.2D-06, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1737,7 +1796,7 @@ Iterative solution of linear equations 35 -0.937575 5 H s 13 0.548235 1 C pz 23 -0.519731 2 F s 28 -0.452215 3 H s 31 -0.452215 4 H s 34 -0.452215 5 H s - + Vector 21 Occ=0.000000D+00 E= 1.028747D+00 MO Center= 1.2D-06, 1.2D-06, -1.2D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1747,119 +1806,119 @@ Iterative solution of linear equations 9 0.402098 1 C pz 23 -0.265515 2 F s 18 -0.216548 2 F pz 10 0.208714 1 C s 13 -0.095157 1 C pz 15 -0.076638 2 F s - + Vector 22 Occ=0.000000D+00 E= 1.055298D+00 MO Center= -2.7D-02, -2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 0.945862 2 F py - 20 -0.553981 2 F px 21 -0.553981 2 F py - 11 -0.526196 1 C px 12 -0.526196 1 C py + 24 0.945861 2 F px 25 0.945862 2 F py + 20 -0.553980 2 F px 21 -0.553981 2 F py + 11 -0.526195 1 C px 12 -0.526196 1 C py 28 0.337967 3 H s 16 -0.184351 2 F px 17 -0.184351 2 F py 31 -0.168984 4 H s - + Vector 23 Occ=0.000000D+00 E= 1.055298D+00 MO Center= 2.7D-02, 2.7D-02, -7.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945862 2 F px 25 -0.945862 2 F py - 20 -0.553980 2 F px 21 0.553980 2 F py + 24 0.945862 2 F px 25 -0.945861 2 F py + 20 -0.553981 2 F px 21 0.553980 2 F py 11 -0.526195 1 C px 12 0.526195 1 C py 31 0.292688 4 H s 34 -0.292688 5 H s 16 -0.184351 2 F px 17 0.184351 2 F py - + Vector 24 Occ=0.000000D+00 E= 1.699205D+00 MO Center= -2.8D-07, -2.8D-07, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.998966 2 F s 10 -2.717297 1 C s + 23 2.998966 2 F s 10 -2.717298 1 C s 19 -1.780414 2 F s 26 1.350024 2 F pz 9 0.659294 1 C pz 13 0.482310 1 C pz 28 0.459507 3 H s 31 0.459507 4 H s - 34 0.459507 5 H s 22 -0.290105 2 F pz - - Vector 25 Occ=0.000000D+00 E= 2.175485D+00 + 34 0.459507 5 H s 22 -0.290104 2 F pz + + Vector 25 Occ=0.000000D+00 E= 2.175484D+00 MO Center= 2.4D-06, 2.4D-06, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.462486 3 H s 31 1.462480 4 H s + 28 1.462485 3 H s 31 1.462480 4 H s 34 1.462480 5 H s 10 -1.301265 1 C s 27 -0.868762 3 H s 30 -0.868758 4 H s - 33 -0.868758 5 H s 23 0.470972 2 F s - 9 -0.381038 1 C pz 5 0.323847 1 C pz - + 33 -0.868758 5 H s 23 0.470971 2 F s + 9 -0.381037 1 C pz 5 0.323847 1 C pz + Vector 26 Occ=0.000000D+00 E= 2.192216D+00 MO Center= 3.7D-01, 3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.771792 3 H s 27 -1.158646 3 H s - 29 -0.977705 3 H s 31 -0.885800 4 H s - 34 -0.886001 5 H s 30 0.579260 4 H s - 33 0.579392 5 H s 7 -0.495197 1 C px - 8 -0.495132 1 C py 32 0.488798 4 H s - + 29 -0.977705 3 H s 31 -0.885902 4 H s + 34 -0.885900 5 H s 30 0.579326 4 H s + 33 0.579325 5 H s 7 -0.495164 1 C px + 8 -0.495165 1 C py 32 0.488854 4 H s + Vector 27 Occ=0.000000D+00 E= 2.192216D+00 MO Center= -3.7D-01, -3.7D-01, 9.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534478 4 H s 34 -1.534361 5 H s - 30 -1.003457 4 H s 33 1.003381 5 H s - 32 -0.846750 4 H s 35 0.846686 5 H s - 7 -0.495132 1 C px 8 0.495197 1 C py - 3 0.348683 1 C px 4 -0.348729 1 C py - + 31 1.534419 4 H s 34 -1.534420 5 H s + 30 -1.003418 4 H s 33 1.003419 5 H s + 32 -0.846718 4 H s 35 0.846718 5 H s + 7 -0.495165 1 C px 8 0.495164 1 C py + 3 0.348706 1 C px 4 -0.348706 1 C py + Vector 28 Occ=0.000000D+00 E= 2.769103D+00 MO Center= -2.8D-10, -2.8D-10, 7.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.665934 1 C pz 5 -1.307960 1 C pz - 10 -1.064024 1 C s 13 -0.710579 1 C pz - 28 0.420580 3 H s 31 0.420581 4 H s - 34 0.420581 5 H s 26 0.295160 2 F pz + 10 -1.064023 1 C s 13 -0.710579 1 C pz + 28 0.420580 3 H s 31 0.420580 4 H s + 34 0.420580 5 H s 26 0.295160 2 F pz 27 -0.282186 3 H s 30 -0.282186 4 H s - + Vector 29 Occ=0.000000D+00 E= 2.830900D+00 MO Center= 1.1D-02, 1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131257 1 C px 8 -1.131253 1 C py - 3 -0.890494 1 C px 4 0.890491 1 C py - 11 -0.778027 1 C px 12 0.778024 1 C py - 30 -0.530933 4 H s 33 0.530934 5 H s - 31 0.415782 4 H s 34 -0.415783 5 H s - + 7 1.131255 1 C px 8 -1.131256 1 C py + 3 -0.890493 1 C px 4 0.890493 1 C py + 11 -0.778025 1 C px 12 0.778026 1 C py + 30 -0.530934 4 H s 33 0.530934 5 H s + 31 0.415783 4 H s 34 -0.415783 5 H s + Vector 30 Occ=0.000000D+00 E= 2.830900D+00 MO Center= -1.1D-02, -1.1D-02, 6.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.131253 1 C px 8 1.131257 1 C py - 3 -0.890491 1 C px 4 -0.890494 1 C py - 11 -0.778024 1 C px 12 -0.778027 1 C py + 7 1.131256 1 C px 8 1.131255 1 C py + 3 -0.890493 1 C px 4 -0.890493 1 C py + 11 -0.778026 1 C px 12 -0.778025 1 C py 27 -0.613069 3 H s 28 0.480104 3 H s - 29 0.422137 3 H s 30 0.306536 4 H s - + 29 0.422137 3 H s 30 0.306534 4 H s + Vector 31 Occ=0.000000D+00 E= 6.093813D+00 MO Center= -1.7D-03, -1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999394 2 F px 21 0.999386 2 F py - 16 -0.884485 2 F px 17 -0.884479 2 F py - 24 -0.446569 2 F px 25 -0.446566 2 F py - 11 0.195128 1 C px 12 0.195126 1 C py + 20 0.999390 2 F px 21 0.999390 2 F py + 16 -0.884482 2 F px 17 -0.884482 2 F py + 24 -0.446567 2 F px 25 -0.446567 2 F py + 11 0.195127 1 C px 12 0.195127 1 C py 28 -0.090478 3 H s 29 -0.074164 3 H s - + Vector 32 Occ=0.000000D+00 E= 6.093813D+00 MO Center= 1.7D-03, 1.7D-03, -7.5D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999386 2 F px 21 -0.999394 2 F py - 16 -0.884479 2 F px 17 0.884485 2 F py - 24 -0.446566 2 F px 25 0.446569 2 F py - 11 0.195126 1 C px 12 -0.195128 1 C py + 20 0.999390 2 F px 21 -0.999390 2 F py + 16 -0.884482 2 F px 17 0.884482 2 F py + 24 -0.446567 2 F px 25 0.446567 2 F py + 11 0.195127 1 C px 12 -0.195127 1 C py 31 -0.078356 4 H s 34 0.078356 5 H s - + Vector 33 Occ=0.000000D+00 E= 6.108952D+00 - MO Center= -8.5D-08, -8.5D-08, -7.9D-01, r^2= 3.7D-01 + MO Center= -9.2D-08, -9.2D-08, -7.9D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446771 2 F pz 18 -1.256540 2 F pz @@ -1867,7 +1926,7 @@ Iterative solution of linear equations 10 0.321590 1 C s 13 -0.179105 1 C pz 19 0.158258 2 F s 9 0.084464 1 C pz 5 -0.075311 1 C pz 29 -0.029693 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.330025D+01 MO Center= -2.4D-10, -2.4D-10, 6.3D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1877,9 +1936,9 @@ Iterative solution of linear equations 29 0.100368 3 H s 32 0.100368 4 H s 35 0.100368 5 H s 13 -0.047313 1 C pz 26 -0.028808 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.672694D+01 - MO Center= -1.8D-11, -1.8D-11, -7.5D-01, r^2= 2.7D-02 + MO Center= -1.9D-11, -1.9D-11, -7.5D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.394458 2 F s 14 2.325823 2 F s @@ -1887,7 +1946,7 @@ Iterative solution of linear equations 10 0.167139 1 C s 26 -0.072377 2 F pz 13 -0.048841 1 C pz 28 -0.033142 3 H s 31 -0.033142 4 H s 34 -0.033142 5 H s - + alpha - beta orbital overlaps ----------------------------- @@ -1915,36 +1974,39 @@ Iterative solution of linear equations -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) - + = 0.0000 (Exact = 0.0000) + center of mass -------------- - x = -0.00000000 y = -0.00000000 z = -0.20412880 + x = -0.00000000 y = 0.00000000 z = -0.20412880 moments of inertia (a.u.) ------------------ 70.047499012709 -0.000000000000 0.000000000000 -0.000000000000 70.047499012709 0.000000000000 0.000000000000 0.000000000000 11.406608960443 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.852696 0.426348 0.426348 0.000000 - + 2 2 0 0 -8.785226 -7.222124 -7.222124 5.659023 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -8.785226 -7.222124 -7.222124 5.659023 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 - 2 0 0 2 -9.357894 -23.186881 -23.186881 37.015869 + 2 0 0 2 -9.357894 -23.186882 -23.186882 37.015869 + + + Parallel integral file used 4 records with 0 large values ----------------------------------- @@ -1958,8 +2020,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -1970,7 +2032,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 260 - SCF residual: 8.3636184310135232E-006 + Local filesystem for scratch_dir + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% + + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590439 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 8.355667896392285E-006 Iterative solution of linear equations @@ -1979,16 +2054,19 @@ Iterative solution of linear equations Maximum subspace 260 Iterations 50 Convergence 1.0D-04 - Start time 14.5 + Start time 3.6 iter nsub residual time ---- ------ -------- --------- - 1 26 3.49D+01 24.2 - 2 52 1.93D+00 34.0 - 3 78 7.25D-02 43.8 - 4 104 2.73D-03 53.6 - 5 130 3.84D-05 63.3 + 1 26 3.49D+01 5.7 + 2 52 1.93D+00 7.8 + 3 78 7.25D-02 9.9 + 4 104 2.73D-03 12.0 + 5 130 3.84D-05 14.1 + + Parallel integral file used 4 records with 0 large values + ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -1996,8 +2074,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 9 nbeta = 9 @@ -2008,7 +2086,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 60 - SCF residual: 8.3636184310135232E-006 + Local filesystem for scratch_dir + + Integral file = ./prop_uhf_ch3f.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 590439 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 8.355667890247880E-006 Iterative solution of linear equations @@ -2017,15 +2108,18 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 63.9 + Start time 14.3 iter nsub residual time ---- ------ -------- --------- - 1 6 2.33D+00 66.6 - 2 12 1.96D-01 69.2 - 3 18 6.16D-03 71.9 - 4 24 9.02D-05 74.5 + 1 6 2.33D+00 14.8 + 2 12 1.96D-01 15.4 + 3 18 6.16D-03 16.0 + 4 24 9.02D-05 16.6 + + Parallel integral file used 5 records with 0 large values + ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -2038,10 +2132,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -298.4316 0.0000 0.0000 - 0.0000 -298.4316 0.0000 - 0.0000 0.0000 -298.4316 - Isotropic = -298.4316 + -298.4321 0.0000 0.0000 + 0.0000 -298.4321 0.0000 + 0.0000 0.0000 -298.4321 + Isotropic = -298.4321 Spin-Dipole (SD) Term (Hz): 10.2891 0.0000 0.0000 @@ -2068,12 +2162,12 @@ Iterative solution of linear equations Isotropic = 0.6092 Total Spin-Spin Coupling Tensor (Hz): - -305.3721 -0.0008 -0.0004 - -0.0008 -305.3721 -0.0004 - -0.0004 -0.0004 -108.0069 + -305.3726 -0.0008 -0.0004 + -0.0008 -305.3726 -0.0004 + -0.0004 -0.0004 -108.0074 - Isotropic Spin-Spin Coupling = -239.5837 Hz + Isotropic Spin-Spin Coupling = -239.5842 Hz @@ -2084,10 +2178,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 41.4857 0.0000 0.0000 - 0.0000 41.4857 0.0000 - 0.0000 0.0000 41.4857 - Isotropic = 41.4857 + 41.4856 0.0000 0.0000 + 0.0000 41.4856 0.0000 + 0.0000 0.0000 41.4856 + Isotropic = 41.4856 Spin-Dipole (SD) Term (Hz): -2.1370 -6.4737 2.9443 @@ -2099,7 +2193,7 @@ Iterative solution of linear equations 18.3910 25.9199 4.2470 25.9199 18.3910 4.2470 4.2470 4.2470 -36.7820 - Isotropic = -0.0000 + Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 20.2038 2.4210 -1.0781 @@ -2124,82 +2218,85 @@ Iterative solution of linear equations - Task times cpu: 63.6s wall: 63.7s - - + Task times cpu: 13.9s wall: 13.9s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 4810 4810 1.12e+06 1.32e+05 1.21e+06 5729 0 1427 -number of processes/call 6.96e+12 4.99e+12 -6.27e+12 0.00e+00 0.00e+00 -bytes total: 1.26e+09 9.33e+07 1.44e+09 9.80e+03 0.00e+00 1.14e+04 -bytes remote: 5.81e+08 1.65e+07 9.28e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3907320 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 106, address 0x561345064738: - type of elements: double precision - number of elements: 83432410 - address of client space: 0x5613450647c0 - index for client space: 11780435 - total number of bytes: 667459424 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 26 57 - current total bytes 667459424 0 - maximum total bytes 670916616 22512760 - maximum total K-bytes 670917 22513 - maximum total M-bytes 671 23 - - + current number of blocks 0 0 + maximum number of blocks 26 65 + current total bytes 0 0 + maximum total bytes 3883200 22512760 + maximum total K-bytes 3884 22513 + maximum total M-bytes 4 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 74.5s wall: 74.6s + Total times cpu: 16.6s wall: 16.6s From 2bafff5a69171e52ec801aed78eec0f0933c297f Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Jan 2026 14:26:23 -0800 Subject: [PATCH 2/2] remove brew install autoconf to avoid gh action warning --- travis/build_env.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 252026c586..96b15e8688 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -46,7 +46,7 @@ fi fi # HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true - HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake autoconf ||true + HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake ||true if [[ "$MPI_IMPL" != "build_mpich" ]]; then brew list open-mpi >& /dev/null ; myexit=$? if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true ; fi